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/H25-2014945f/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H25-2014945f/inputs/seq.fa: 2 curr_seq: _GUGUGUGUAUGCAUGUGUAUG_ curr_seq: _CAUACACAUGCAUACACACAC_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GUGUGUGUAUGCAUGUGUAUG chainId: B, chainSeq: CAUACACAUGCAUACACACAC 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 21 nucleotides chain B contains 21 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: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 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/H25-2014945f/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H25-2014945f/inputs/seq.fa: 2 curr_seq: _GUGUGUGUAUGCAUGUGUAUG_ curr_seq: _CAUACACAUGCAUACACACAC_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GUGUGUGUAUGCAUGUGUAUG chainId: B, chainSeq: CAUACACAUGCAUACACACAC 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 21 nucleotides chain B contains 21 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: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 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/H25-2014945f/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H25-2014945f/inputs/seq.fa: 2 curr_seq: _GUGUGUGUAUGCAUGUGUAUG_ curr_seq: _CAUACACAUGCAUACACACAC_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GUGUGUGUAUGCAUGUGUAUG chainId: B, chainSeq: CAUACACAUGCAUACACACAC 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 21 nucleotides chain B contains 21 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: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 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/H25-2014945f/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H25-2014945f/inputs/seq.fa: 2 curr_seq: _GUGUGUGUAUGCAUGUGUAUG_ curr_seq: _CAUACACAUGCAUACACACAC_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GUGUGUGUAUGCAUGUGUAUG chainId: B, chainSeq: CAUACACAUGCAUACACACAC 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 21 nucleotides chain B contains 21 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: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 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/H25-2014945f/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H25-2014945f/inputs/seq.fa: 2 curr_seq: _GUGUGUGUAUGCAUGUGUAUG_ curr_seq: _CAUACACAUGCAUACACACAC_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GUGUGUGUAUGCAUGUGUAUG chainId: B, chainSeq: CAUACACAUGCAUACACACAC 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 21 nucleotides chain B contains 21 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: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 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/H25-2014945f/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H25-2014945f/inputs/seq.fa: 2 curr_seq: _GUGUGUGUAUGCAUGUGUAUG_ curr_seq: _CAUACACAUGCAUACACACAC_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GUGUGUGUAUGCAUGUGUAUG chainId: B, chainSeq: CAUACACAUGCAUACACACAC 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 21 nucleotides chain B contains 21 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: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 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/H25-2014945f/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H25-2014945f/inputs/seq.fa: 2 curr_seq: _GUGUGUGUAUGCAUGUGUAUG_ curr_seq: _CAUACACAUGCAUACACACAC_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GUGUGUGUAUGCAUGUGUAUG chainId: B, chainSeq: CAUACACAUGCAUACACACAC 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 21 nucleotides chain B contains 21 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: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 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/H25-2014945f/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H25-2014945f/inputs/seq.fa: 2 curr_seq: _GUGUGUGUAUGCAUGUGUAUG_ curr_seq: _CAUACACAUGCAUACACACAC_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GUGUGUGUAUGCAUGUGUAUG chainId: B, chainSeq: CAUACACAUGCAUACACACAC 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 21 nucleotides chain B contains 21 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: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 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/H25-2014945f/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H25-2014945f/inputs/seq.fa: 2 curr_seq: _GUGUGUGUAUGCAUGUGUAUG_ curr_seq: _CAUACACAUGCAUACACACAC_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GUGUGUGUAUGCAUGUGUAUG chainId: B, chainSeq: CAUACACAUGCAUACACACAC 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 21 nucleotides chain B contains 21 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: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 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/H25-2014945f/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H25-2014945f/inputs/seq.fa: 2 curr_seq: _GUGUGUGUAUGCAUGUGUAUG_ curr_seq: _CAUACACAUGCAUACACACAC_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GUGUGUGUAUGCAUGUGUAUG chainId: B, chainSeq: CAUACACAUGCAUACACACAC 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 21 nucleotides chain B contains 21 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: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 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: 653.038236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 653.038236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.997412 (E_RNA) where: Base-Base interactions energy: -3.729 where: short stacking energy: -3.729 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.002 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: 653.038236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 653.038236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.997412 (E_RNA) where: Base-Base interactions energy: -3.729 where: short stacking energy: -3.729 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.002 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: 653.038236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 653.038236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.997412 (E_RNA) where: Base-Base interactions energy: -3.729 where: short stacking energy: -3.729 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.002 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: 653.038236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 653.038236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.997412 (E_RNA) where: Base-Base interactions energy: -3.729 where: short stacking energy: -3.729 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.002 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: 653.038236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 653.038236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.997412 (E_RNA) where: Base-Base interactions energy: -3.729 where: short stacking energy: -3.729 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.002 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: 653.038236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 653.038236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.997412 (E_RNA) where: Base-Base interactions energy: -3.729 where: short stacking energy: -3.729 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.002 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: 653.038236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 653.038236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.997412 (E_RNA) where: Base-Base interactions energy: -3.729 where: short stacking energy: -3.729 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.002 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: 653.038236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 653.038236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.997412 (E_RNA) where: Base-Base interactions energy: -3.729 where: short stacking energy: -3.729 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.002 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: 653.038236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 653.038236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.997412 (E_RNA) where: Base-Base interactions energy: -3.729 where: short stacking energy: -3.729 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.002 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: 653.038236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 653.038236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.997412 (E_RNA) where: Base-Base interactions energy: -3.729 where: short stacking energy: -3.729 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.002 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -363.010680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.010680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.855496 (E_RNA) where: Base-Base interactions energy: -256.920 where: short stacking energy: -88.038 Base-Backbone interact. energy: -0.690 local terms energy: -119.824711 where: bonds (distance) C4'-P energy: -29.510 bonds (distance) P-C4' energy: -34.554 flat angles C4'-P-C4' energy: -18.266 flat angles P-C4'-P energy: -14.568 tors. eta vs tors. theta energy: -22.927 Dist. restrs. and SS energy: 11.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.580 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -393.697371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.697371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.700047 (E_RNA) where: Base-Base interactions energy: -278.012 where: short stacking energy: -103.954 Base-Backbone interact. energy: -0.698 local terms energy: -127.170563 where: bonds (distance) C4'-P energy: -31.022 bonds (distance) P-C4' energy: -30.121 flat angles C4'-P-C4' energy: -21.887 flat angles P-C4'-P energy: -20.215 tors. eta vs tors. theta energy: -23.926 Dist. restrs. and SS energy: 9.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.180 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -360.699430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.699430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.381309 (E_RNA) where: Base-Base interactions energy: -266.400 where: short stacking energy: -90.047 Base-Backbone interact. energy: -0.654 local terms energy: -104.746830 where: bonds (distance) C4'-P energy: -21.757 bonds (distance) P-C4' energy: -27.713 flat angles C4'-P-C4' energy: -18.551 flat angles P-C4'-P energy: -8.453 tors. eta vs tors. theta energy: -28.272 Dist. restrs. and SS energy: 7.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.420 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -390.181290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.181290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.603972 (E_RNA) where: Base-Base interactions energy: -273.787 where: short stacking energy: -83.204 Base-Backbone interact. energy: -0.590 local terms energy: -124.080754 where: bonds (distance) C4'-P energy: -31.025 bonds (distance) P-C4' energy: -27.975 flat angles C4'-P-C4' energy: -25.816 flat angles P-C4'-P energy: -18.830 tors. eta vs tors. theta energy: -20.435 Dist. restrs. and SS energy: 6.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.854 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -302.123008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.123008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.166735 (E_RNA) where: Base-Base interactions energy: -200.926 where: short stacking energy: -78.206 Base-Backbone interact. energy: -0.128 local terms energy: -113.919337 where: bonds (distance) C4'-P energy: -28.056 bonds (distance) P-C4' energy: -29.757 flat angles C4'-P-C4' energy: -18.857 flat angles P-C4'-P energy: -9.372 tors. eta vs tors. theta energy: -27.877 Dist. restrs. and SS energy: 12.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.806 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -289.433453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.433453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.855830 (E_RNA) where: Base-Base interactions energy: -192.471 where: short stacking energy: -79.252 Base-Backbone interact. energy: -0.342 local terms energy: -112.043127 where: bonds (distance) C4'-P energy: -25.302 bonds (distance) P-C4' energy: -22.608 flat angles C4'-P-C4' energy: -23.694 flat angles P-C4'-P energy: -16.432 tors. eta vs tors. theta energy: -24.007 Dist. restrs. and SS energy: 15.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -312.301224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.301224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.168076 (E_RNA) where: Base-Base interactions energy: -234.513 where: short stacking energy: -84.338 Base-Backbone interact. energy: 1.770 local terms energy: -91.424940 where: bonds (distance) C4'-P energy: -17.989 bonds (distance) P-C4' energy: -19.888 flat angles C4'-P-C4' energy: -24.217 flat angles P-C4'-P energy: -11.959 tors. eta vs tors. theta energy: -17.372 Dist. restrs. and SS energy: 11.867 (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: 2 Temperature: 1.250000 Total energy: -362.699684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.699684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.797329 (E_RNA) where: Base-Base interactions energy: -269.580 where: short stacking energy: -100.568 Base-Backbone interact. energy: -0.355 local terms energy: -99.862747 where: bonds (distance) C4'-P energy: -20.214 bonds (distance) P-C4' energy: -17.075 flat angles C4'-P-C4' energy: -24.625 flat angles P-C4'-P energy: -13.846 tors. eta vs tors. theta energy: -24.104 Dist. restrs. and SS energy: 7.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -300.107673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.107673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.121462 (E_RNA) where: Base-Base interactions energy: -211.018 where: short stacking energy: -74.859 Base-Backbone interact. energy: -0.087 local terms energy: -99.016386 where: bonds (distance) C4'-P energy: -22.670 bonds (distance) P-C4' energy: -22.759 flat angles C4'-P-C4' energy: -19.840 flat angles P-C4'-P energy: -9.483 tors. eta vs tors. theta energy: -24.265 Dist. restrs. and SS energy: 10.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -262.331188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.331188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.993834 (E_RNA) where: Base-Base interactions energy: -179.454 where: short stacking energy: -63.363 Base-Backbone interact. energy: 0.939 local terms energy: -94.478421 where: bonds (distance) C4'-P energy: -23.783 bonds (distance) P-C4' energy: -20.959 flat angles C4'-P-C4' energy: -14.623 flat angles P-C4'-P energy: -15.393 tors. eta vs tors. theta energy: -19.720 Dist. restrs. and SS energy: 10.663 (S_DIST_RNA) chem. 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: -409.900432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.900432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.977247 (E_RNA) where: Base-Base interactions energy: -304.882 where: short stacking energy: -110.945 Base-Backbone interact. energy: -0.308 local terms energy: -119.704208 where: bonds (distance) C4'-P energy: -27.121 bonds (distance) P-C4' energy: -24.769 flat angles C4'-P-C4' energy: -24.175 flat angles P-C4'-P energy: -15.121 tors. eta vs tors. theta energy: -28.519 Dist. restrs. and SS energy: 14.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.917 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -409.017410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.017410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.027750 (E_RNA) where: Base-Base interactions energy: -311.234 where: short stacking energy: -113.315 Base-Backbone interact. energy: 0.137 local terms energy: -103.931605 where: bonds (distance) C4'-P energy: -25.659 bonds (distance) P-C4' energy: -27.362 flat angles C4'-P-C4' energy: -17.630 flat angles P-C4'-P energy: -9.456 tors. eta vs tors. theta energy: -23.823 Dist. restrs. and SS energy: 6.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -434.518669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.518669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.780861 (E_RNA) where: Base-Base interactions energy: -324.456 where: short stacking energy: -108.015 Base-Backbone interact. energy: -0.140 local terms energy: -113.417827 where: bonds (distance) C4'-P energy: -19.495 bonds (distance) P-C4' energy: -34.286 flat angles C4'-P-C4' energy: -24.562 flat angles P-C4'-P energy: -12.220 tors. eta vs tors. theta energy: -22.854 Dist. restrs. and SS energy: 3.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.233 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -409.468217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.468217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.013586 (E_RNA) where: Base-Base interactions energy: -298.508 where: short stacking energy: -105.155 Base-Backbone interact. energy: -0.185 local terms energy: -117.320133 where: bonds (distance) C4'-P energy: -26.228 bonds (distance) P-C4' energy: -30.504 flat angles C4'-P-C4' energy: -18.900 flat angles P-C4'-P energy: -12.772 tors. eta vs tors. theta energy: -28.915 Dist. restrs. and SS energy: 6.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -369.836118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.836118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.555342 (E_RNA) where: Base-Base interactions energy: -270.564 where: short stacking energy: -103.864 Base-Backbone interact. energy: 0.661 local terms energy: -108.653031 where: bonds (distance) C4'-P energy: -21.158 bonds (distance) P-C4' energy: -25.416 flat angles C4'-P-C4' energy: -22.565 flat angles P-C4'-P energy: -11.270 tors. eta vs tors. theta energy: -28.244 Dist. restrs. and SS energy: 8.719 (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: 3 Temperature: 1.150000 Total energy: -342.980818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.980818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.383879 (E_RNA) where: Base-Base interactions energy: -264.166 where: short stacking energy: -98.308 Base-Backbone interact. energy: 1.250 local terms energy: -93.859527 where: bonds (distance) C4'-P energy: -26.451 bonds (distance) P-C4' energy: -25.661 flat angles C4'-P-C4' energy: -11.682 flat angles P-C4'-P energy: -8.754 tors. eta vs tors. theta energy: -21.311 Dist. restrs. and SS energy: 13.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.392 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -301.800613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.800613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.486165 (E_RNA) where: Base-Base interactions energy: -211.487 where: short stacking energy: -74.710 Base-Backbone interact. energy: 2.523 local terms energy: -107.522370 where: bonds (distance) C4'-P energy: -26.433 bonds (distance) P-C4' energy: -23.551 flat angles C4'-P-C4' energy: -14.778 flat angles P-C4'-P energy: -19.414 tors. eta vs tors. theta energy: -23.347 Dist. restrs. and SS energy: 14.686 (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: 3 Temperature: 1.250000 Total energy: -338.082116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.082116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.211303 (E_RNA) where: Base-Base interactions energy: -240.915 where: short stacking energy: -97.840 Base-Backbone interact. energy: -0.127 local terms energy: -111.169335 where: bonds (distance) C4'-P energy: -22.924 bonds (distance) P-C4' energy: -24.035 flat angles C4'-P-C4' energy: -19.334 flat angles P-C4'-P energy: -15.279 tors. eta vs tors. theta energy: -29.598 Dist. restrs. and SS energy: 14.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -361.302446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.302446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.056752 (E_RNA) where: Base-Base interactions energy: -262.489 where: short stacking energy: -96.778 Base-Backbone interact. energy: -0.365 local terms energy: -111.203256 where: bonds (distance) C4'-P energy: -18.854 bonds (distance) P-C4' energy: -17.118 flat angles C4'-P-C4' energy: -25.953 flat angles P-C4'-P energy: -15.854 tors. eta vs tors. theta energy: -33.424 Dist. restrs. and SS energy: 12.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -376.430094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.430094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.366022 (E_RNA) where: Base-Base interactions energy: -288.066 where: short stacking energy: -94.530 Base-Backbone interact. energy: -0.106 local terms energy: -94.773949 where: bonds (distance) C4'-P energy: -13.322 bonds (distance) P-C4' energy: -20.033 flat angles C4'-P-C4' energy: -20.129 flat angles P-C4'-P energy: -12.521 tors. eta vs tors. theta energy: -28.770 Dist. restrs. and SS energy: 5.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.580 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -450.352824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.352824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.743521 (E_RNA) where: Base-Base interactions energy: -322.762 where: short stacking energy: -108.753 Base-Backbone interact. energy: -0.192 local terms energy: -130.016494 where: bonds (distance) C4'-P energy: -29.344 bonds (distance) P-C4' energy: -26.733 flat angles C4'-P-C4' energy: -30.622 flat angles P-C4'-P energy: -17.729 tors. eta vs tors. theta energy: -25.589 Dist. restrs. and SS energy: 2.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.227 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -433.285283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.285283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.479199 (E_RNA) where: Base-Base interactions energy: -309.250 where: short stacking energy: -107.394 Base-Backbone interact. energy: -0.639 local terms energy: -128.589497 where: bonds (distance) C4'-P energy: -23.056 bonds (distance) P-C4' energy: -33.519 flat angles C4'-P-C4' energy: -27.772 flat angles P-C4'-P energy: -14.106 tors. eta vs tors. theta energy: -30.136 Dist. restrs. and SS energy: 5.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -479.784696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.784696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.392121 (E_RNA) where: Base-Base interactions energy: -357.596 where: short stacking energy: -133.293 Base-Backbone interact. energy: -0.478 local terms energy: -127.779592 where: bonds (distance) C4'-P energy: -25.022 bonds (distance) P-C4' energy: -25.570 flat angles C4'-P-C4' energy: -22.961 flat angles P-C4'-P energy: -17.482 tors. eta vs tors. theta energy: -36.744 Dist. restrs. and SS energy: 5.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.462 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -430.088021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.088021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.155766 (E_RNA) where: Base-Base interactions energy: -322.123 where: short stacking energy: -117.554 Base-Backbone interact. energy: 1.485 local terms energy: -118.188352 where: bonds (distance) C4'-P energy: -23.118 bonds (distance) P-C4' energy: -25.101 flat angles C4'-P-C4' energy: -21.886 flat angles P-C4'-P energy: -16.557 tors. eta vs tors. theta energy: -31.526 Dist. restrs. and SS energy: 5.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.670 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -422.660291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.660291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.479943 (E_RNA) where: Base-Base interactions energy: -310.988 where: short stacking energy: -121.164 Base-Backbone interact. energy: 0.353 local terms energy: -119.074689 where: bonds (distance) C4'-P energy: -20.911 bonds (distance) P-C4' energy: -22.245 flat angles C4'-P-C4' energy: -26.043 flat angles P-C4'-P energy: -13.762 tors. eta vs tors. theta energy: -36.113 Dist. restrs. and SS energy: 5.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.229 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -370.915924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.915924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.607996 (E_RNA) where: Base-Base interactions energy: -278.055 where: short stacking energy: -97.706 Base-Backbone interact. energy: -0.802 local terms energy: -109.750495 where: bonds (distance) C4'-P energy: -26.686 bonds (distance) P-C4' energy: -27.886 flat angles C4'-P-C4' energy: -18.649 flat angles P-C4'-P energy: -12.587 tors. eta vs tors. theta energy: -23.944 Dist. restrs. and SS energy: 17.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -384.972435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.972435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.998435 (E_RNA) where: Base-Base interactions energy: -281.503 where: short stacking energy: -112.029 Base-Backbone interact. energy: -0.250 local terms energy: -115.245859 where: bonds (distance) C4'-P energy: -27.684 bonds (distance) P-C4' energy: -27.071 flat angles C4'-P-C4' energy: -25.741 flat angles P-C4'-P energy: -7.104 tors. eta vs tors. theta energy: -27.646 Dist. restrs. and SS energy: 12.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -304.941545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.941545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.457358 (E_RNA) where: Base-Base interactions energy: -215.273 where: short stacking energy: -67.509 Base-Backbone interact. energy: -0.633 local terms energy: -103.116182 where: bonds (distance) C4'-P energy: -16.369 bonds (distance) P-C4' energy: -26.912 flat angles C4'-P-C4' energy: -26.814 flat angles P-C4'-P energy: -14.417 tors. eta vs tors. theta energy: -18.604 Dist. restrs. and SS energy: 13.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.564 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -393.231836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.231836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.956099 (E_RNA) where: Base-Base interactions energy: -275.977 where: short stacking energy: -111.604 Base-Backbone interact. energy: -0.252 local terms energy: -127.727236 where: bonds (distance) C4'-P energy: -23.105 bonds (distance) P-C4' energy: -23.423 flat angles C4'-P-C4' energy: -29.456 flat angles P-C4'-P energy: -19.267 tors. eta vs tors. theta energy: -32.477 Dist. restrs. and SS energy: 10.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -360.203132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.203132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.161976 (E_RNA) where: Base-Base interactions energy: -261.154 where: short stacking energy: -94.440 Base-Backbone interact. energy: -0.063 local terms energy: -107.945057 where: bonds (distance) C4'-P energy: -28.552 bonds (distance) P-C4' energy: -24.657 flat angles C4'-P-C4' energy: -23.428 flat angles P-C4'-P energy: -8.684 tors. eta vs tors. theta energy: -22.625 Dist. restrs. and SS energy: 8.959 (S_DIST_RNA) chem. 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: -441.845701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.845701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.641825 (E_RNA) where: Base-Base interactions energy: -320.811 where: short stacking energy: -106.055 Base-Backbone interact. energy: -0.589 local terms energy: -124.024849 where: bonds (distance) C4'-P energy: -26.356 bonds (distance) P-C4' energy: -29.476 flat angles C4'-P-C4' energy: -27.310 flat angles P-C4'-P energy: -17.513 tors. eta vs tors. theta energy: -23.371 Dist. restrs. and SS energy: 2.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.783 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -499.928347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.928347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.796986 (E_RNA) where: Base-Base interactions energy: -368.129 where: short stacking energy: -133.353 Base-Backbone interact. energy: -0.084 local terms energy: -138.755443 where: bonds (distance) C4'-P energy: -25.995 bonds (distance) P-C4' energy: -24.117 flat angles C4'-P-C4' energy: -30.139 flat angles P-C4'-P energy: -21.044 tors. eta vs tors. theta energy: -37.460 Dist. restrs. and SS energy: 5.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.172 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -435.598645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.598645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.173004 (E_RNA) where: Base-Base interactions energy: -326.600 where: short stacking energy: -115.584 Base-Backbone interact. energy: -0.424 local terms energy: -114.149361 where: bonds (distance) C4'-P energy: -27.010 bonds (distance) P-C4' energy: -22.466 flat angles C4'-P-C4' energy: -22.825 flat angles P-C4'-P energy: -15.390 tors. eta vs tors. theta energy: -26.458 Dist. restrs. and SS energy: 5.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -458.198000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.198000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.189948 (E_RNA) where: Base-Base interactions energy: -347.921 where: short stacking energy: -129.742 Base-Backbone interact. energy: 0.569 local terms energy: -115.838141 where: bonds (distance) C4'-P energy: -24.638 bonds (distance) P-C4' energy: -20.999 flat angles C4'-P-C4' energy: -24.343 flat angles P-C4'-P energy: -13.295 tors. eta vs tors. theta energy: -32.564 Dist. restrs. and SS energy: 4.992 (S_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: 5 Temperature: 1.100000 Total energy: -426.112720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.112720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.867509 (E_RNA) where: Base-Base interactions energy: -308.778 where: short stacking energy: -110.319 Base-Backbone interact. energy: -0.457 local terms energy: -123.524663 where: bonds (distance) C4'-P energy: -20.796 bonds (distance) P-C4' energy: -31.799 flat angles C4'-P-C4' energy: -28.134 flat angles P-C4'-P energy: -10.951 tors. eta vs tors. theta energy: -31.844 Dist. restrs. and SS energy: 4.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.892 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -408.530993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.530993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.140885 (E_RNA) where: Base-Base interactions energy: -302.829 where: short stacking energy: -117.308 Base-Backbone interact. energy: 1.119 local terms energy: -111.431626 where: bonds (distance) C4'-P energy: -24.204 bonds (distance) P-C4' energy: -25.939 flat angles C4'-P-C4' energy: -17.983 flat angles P-C4'-P energy: -12.896 tors. eta vs tors. theta energy: -30.411 Dist. restrs. and SS energy: 4.610 (S_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: 5 Temperature: 1.200000 Total energy: -352.881651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.881651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.608232 (E_RNA) where: Base-Base interactions energy: -251.123 where: short stacking energy: -70.765 Base-Backbone interact. energy: -0.393 local terms energy: -111.795467 where: bonds (distance) C4'-P energy: -22.100 bonds (distance) P-C4' energy: -31.236 flat angles C4'-P-C4' energy: -23.239 flat angles P-C4'-P energy: -10.593 tors. eta vs tors. theta energy: -24.628 Dist. restrs. and SS energy: 9.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.703 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -403.576807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.576807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.781714 (E_RNA) where: Base-Base interactions energy: -293.820 where: short stacking energy: -115.779 Base-Backbone interact. energy: -0.026 local terms energy: -118.935654 where: bonds (distance) C4'-P energy: -19.753 bonds (distance) P-C4' energy: -23.445 flat angles C4'-P-C4' energy: -25.326 flat angles P-C4'-P energy: -16.749 tors. eta vs tors. theta energy: -33.664 Dist. restrs. and SS energy: 9.205 (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: 6 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -315.158970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.158970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.129237 (E_RNA) where: Base-Base interactions energy: -238.705 where: short stacking energy: -91.561 Base-Backbone interact. energy: 1.101 local terms energy: -100.525200 where: bonds (distance) C4'-P energy: -23.319 bonds (distance) P-C4' energy: -26.233 flat angles C4'-P-C4' energy: -31.169 flat angles P-C4'-P energy: -2.007 tors. eta vs tors. theta energy: -17.798 Dist. restrs. and SS energy: 22.970 (S_DIST_RNA) chem. 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: -332.869210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.869210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.897598 (E_RNA) where: Base-Base interactions energy: -231.870 where: short stacking energy: -90.168 Base-Backbone interact. energy: 0.296 local terms energy: -110.324087 where: bonds (distance) C4'-P energy: -18.847 bonds (distance) P-C4' energy: -24.435 flat angles C4'-P-C4' energy: -21.543 flat angles P-C4'-P energy: -16.883 tors. eta vs tors. theta energy: -28.616 Dist. restrs. and SS energy: 9.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -515.596939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.596939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.923975 (E_RNA) where: Base-Base interactions energy: -378.463 where: short stacking energy: -141.159 Base-Backbone interact. energy: -0.360 local terms energy: -141.100513 where: bonds (distance) C4'-P energy: -31.530 bonds (distance) P-C4' energy: -31.351 flat angles C4'-P-C4' energy: -27.958 flat angles P-C4'-P energy: -12.817 tors. eta vs tors. theta energy: -37.445 Dist. restrs. and SS energy: 4.327 (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: 2 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -472.690441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.690441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.116519 (E_RNA) where: Base-Base interactions energy: -346.404 where: short stacking energy: -125.793 Base-Backbone interact. energy: 2.792 local terms energy: -132.503989 where: bonds (distance) C4'-P energy: -24.854 bonds (distance) P-C4' energy: -31.048 flat angles C4'-P-C4' energy: -27.730 flat angles P-C4'-P energy: -15.032 tors. eta vs tors. theta energy: -33.839 Dist. restrs. and SS energy: 3.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -452.806492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.806492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.038564 (E_RNA) where: Base-Base interactions energy: -330.065 where: short stacking energy: -128.242 Base-Backbone interact. energy: -0.875 local terms energy: -129.551885 where: bonds (distance) C4'-P energy: -26.205 bonds (distance) P-C4' energy: -28.407 flat angles C4'-P-C4' energy: -21.775 flat angles P-C4'-P energy: -14.594 tors. eta vs tors. theta energy: -38.570 Dist. restrs. and SS energy: 6.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.454 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -460.951511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.951511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.487501 (E_RNA) where: Base-Base interactions energy: -349.541 where: short stacking energy: -124.806 Base-Backbone interact. energy: -2.094 local terms energy: -114.851659 where: bonds (distance) C4'-P energy: -19.955 bonds (distance) P-C4' energy: -28.980 flat angles C4'-P-C4' energy: -16.485 flat angles P-C4'-P energy: -17.187 tors. eta vs tors. theta energy: -32.245 Dist. restrs. and SS energy: 5.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -461.559736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.559736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.640978 (E_RNA) where: Base-Base interactions energy: -333.431 where: short stacking energy: -133.399 Base-Backbone interact. energy: -0.239 local terms energy: -137.971658 where: bonds (distance) C4'-P energy: -23.510 bonds (distance) P-C4' energy: -26.485 flat angles C4'-P-C4' energy: -25.647 flat angles P-C4'-P energy: -20.634 tors. eta vs tors. theta energy: -41.695 Dist. restrs. and SS energy: 10.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -447.284364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.284364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.126237 (E_RNA) where: Base-Base interactions energy: -327.429 where: short stacking energy: -120.476 Base-Backbone interact. energy: 1.142 local terms energy: -130.843638 where: bonds (distance) C4'-P energy: -25.521 bonds (distance) P-C4' energy: -16.302 flat angles C4'-P-C4' energy: -31.552 flat angles P-C4'-P energy: -21.705 tors. eta vs tors. theta energy: -35.764 Dist. restrs. and SS energy: 9.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.004 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -428.703770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.703770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.732497 (E_RNA) where: Base-Base interactions energy: -325.555 where: short stacking energy: -129.653 Base-Backbone interact. energy: -0.025 local terms energy: -112.153281 where: bonds (distance) C4'-P energy: -21.369 bonds (distance) P-C4' energy: -22.187 flat angles C4'-P-C4' energy: -20.859 flat angles P-C4'-P energy: -17.371 tors. eta vs tors. theta energy: -30.366 Dist. restrs. and SS energy: 9.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -325.052585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.052585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.024461 (E_RNA) where: Base-Base interactions energy: -230.038 where: short stacking energy: -75.784 Base-Backbone interact. energy: 0.570 local terms energy: -108.555528 where: bonds (distance) C4'-P energy: -24.814 bonds (distance) P-C4' energy: -27.757 flat angles C4'-P-C4' energy: -24.203 flat angles P-C4'-P energy: -11.404 tors. eta vs tors. theta energy: -20.378 Dist. restrs. and SS energy: 12.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -404.638977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.638977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.282224 (E_RNA) where: Base-Base interactions energy: -297.673 where: short stacking energy: -108.656 Base-Backbone interact. energy: -0.032 local terms energy: -113.577587 where: bonds (distance) C4'-P energy: -21.074 bonds (distance) P-C4' energy: -27.379 flat angles C4'-P-C4' energy: -24.669 flat angles P-C4'-P energy: -11.893 tors. eta vs tors. theta energy: -28.563 Dist. restrs. and SS energy: 6.643 (S_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: 6 Temperature: 1.350000 Total energy: -330.217471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.217471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.100207 (E_RNA) where: Base-Base interactions energy: -250.812 where: short stacking energy: -90.245 Base-Backbone interact. energy: -2.978 local terms energy: -89.310287 where: bonds (distance) C4'-P energy: -16.435 bonds (distance) P-C4' energy: -21.015 flat angles C4'-P-C4' energy: -12.521 flat angles P-C4'-P energy: -13.818 tors. eta vs tors. theta energy: -25.521 Dist. restrs. and SS energy: 12.883 (S_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: 7 Temperature: 0.900000 Total energy: -504.614159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.614159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.199122 (E_RNA) where: Base-Base interactions energy: -369.387 where: short stacking energy: -133.024 Base-Backbone interact. energy: -0.017 local terms energy: -137.795264 where: bonds (distance) C4'-P energy: -23.242 bonds (distance) P-C4' energy: -33.745 flat angles C4'-P-C4' energy: -24.134 flat angles P-C4'-P energy: -22.572 tors. eta vs tors. theta energy: -34.102 Dist. restrs. and SS energy: 2.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -485.737694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.737694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.505119 (E_RNA) where: Base-Base interactions energy: -349.030 where: short stacking energy: -133.380 Base-Backbone interact. energy: -0.511 local terms energy: -141.964085 where: bonds (distance) C4'-P energy: -25.322 bonds (distance) P-C4' energy: -29.508 flat angles C4'-P-C4' energy: -28.226 flat angles P-C4'-P energy: -20.674 tors. eta vs tors. theta energy: -38.234 Dist. restrs. and SS energy: 5.767 (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: 5 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -465.876810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.876810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.994427 (E_RNA) where: Base-Base interactions energy: -339.071 where: short stacking energy: -129.319 Base-Backbone interact. energy: 0.743 local terms energy: -136.671598 where: bonds (distance) C4'-P energy: -26.419 bonds (distance) P-C4' energy: -24.340 flat angles C4'-P-C4' energy: -29.925 flat angles P-C4'-P energy: -17.380 tors. eta vs tors. theta energy: -38.608 Dist. restrs. and SS energy: 9.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.005 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -485.528122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.528122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.915079 (E_RNA) where: Base-Base interactions energy: -345.036 where: short stacking energy: -136.491 Base-Backbone interact. energy: -0.223 local terms energy: -146.656032 where: bonds (distance) C4'-P energy: -30.060 bonds (distance) P-C4' energy: -26.621 flat angles C4'-P-C4' energy: -28.995 flat angles P-C4'-P energy: -19.987 tors. eta vs tors. theta energy: -40.994 Dist. restrs. and SS energy: 6.387 (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: 1 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -448.824626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.824626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.374591 (E_RNA) where: Base-Base interactions energy: -327.831 where: short stacking energy: -114.137 Base-Backbone interact. energy: -0.387 local terms energy: -128.156735 where: bonds (distance) C4'-P energy: -26.127 bonds (distance) P-C4' energy: -26.802 flat angles C4'-P-C4' energy: -24.677 flat angles P-C4'-P energy: -17.889 tors. eta vs tors. theta energy: -32.661 Dist. restrs. and SS energy: 7.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -445.312035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.312035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.328755 (E_RNA) where: Base-Base interactions energy: -321.739 where: short stacking energy: -108.721 Base-Backbone interact. energy: -0.389 local terms energy: -132.200267 where: bonds (distance) C4'-P energy: -25.299 bonds (distance) P-C4' energy: -25.546 flat angles C4'-P-C4' energy: -29.669 flat angles P-C4'-P energy: -23.243 tors. eta vs tors. theta energy: -28.443 Dist. restrs. and SS energy: 9.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -433.389134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.389134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.874177 (E_RNA) where: Base-Base interactions energy: -324.484 where: short stacking energy: -127.264 Base-Backbone interact. energy: -0.182 local terms energy: -125.064762 where: bonds (distance) C4'-P energy: -24.592 bonds (distance) P-C4' energy: -28.405 flat angles C4'-P-C4' energy: -22.955 flat angles P-C4'-P energy: -13.987 tors. eta vs tors. theta energy: -35.126 Dist. restrs. and SS energy: 15.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.857 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -403.118750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.118750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.118175 (E_RNA) where: Base-Base interactions energy: -296.091 where: short stacking energy: -112.487 Base-Backbone interact. energy: 0.162 local terms energy: -117.189700 where: bonds (distance) C4'-P energy: -20.138 bonds (distance) P-C4' energy: -27.328 flat angles C4'-P-C4' energy: -25.189 flat angles P-C4'-P energy: -13.209 tors. eta vs tors. theta energy: -31.325 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: 9, replica: 7 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -341.859325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.859325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.624049 (E_RNA) where: Base-Base interactions energy: -246.712 where: short stacking energy: -94.398 Base-Backbone interact. energy: -0.402 local terms energy: -111.510395 where: bonds (distance) C4'-P energy: -21.753 bonds (distance) P-C4' energy: -24.186 flat angles C4'-P-C4' energy: -26.230 flat angles P-C4'-P energy: -17.653 tors. eta vs tors. theta energy: -21.689 Dist. restrs. and SS energy: 16.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -339.723334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.723334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.145259 (E_RNA) where: Base-Base interactions energy: -264.984 where: short stacking energy: -85.837 Base-Backbone interact. energy: -1.086 local terms energy: -93.075162 where: bonds (distance) C4'-P energy: -18.310 bonds (distance) P-C4' energy: -26.979 flat angles C4'-P-C4' energy: -17.214 flat angles P-C4'-P energy: -10.369 tors. eta vs tors. theta energy: -20.203 Dist. restrs. and SS energy: 19.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -500.212691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.212691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.442795 (E_RNA) where: Base-Base interactions energy: -365.462 where: short stacking energy: -128.760 Base-Backbone interact. energy: -0.058 local terms energy: -137.922356 where: bonds (distance) C4'-P energy: -23.834 bonds (distance) P-C4' energy: -34.183 flat angles C4'-P-C4' energy: -28.329 flat angles P-C4'-P energy: -16.547 tors. eta vs tors. theta energy: -35.029 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: 2, replica: 2 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -477.796468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.796468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.828366 (E_RNA) where: Base-Base interactions energy: -344.046 where: short stacking energy: -129.959 Base-Backbone interact. energy: -0.020 local terms energy: -135.762906 where: bonds (distance) C4'-P energy: -24.861 bonds (distance) P-C4' energy: -28.800 flat angles C4'-P-C4' energy: -29.876 flat angles P-C4'-P energy: -16.623 tors. eta vs tors. theta energy: -35.602 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: 9 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -493.413728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.413728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.841704 (E_RNA) where: Base-Base interactions energy: -350.676 where: short stacking energy: -148.155 Base-Backbone interact. energy: -0.038 local terms energy: -155.127349 where: bonds (distance) C4'-P energy: -28.798 bonds (distance) P-C4' energy: -30.373 flat angles C4'-P-C4' energy: -28.257 flat angles P-C4'-P energy: -25.843 tors. eta vs tors. theta energy: -41.857 Dist. restrs. and SS energy: 12.428 (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: 5 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -493.978004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.978004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.755146 (E_RNA) where: Base-Base interactions energy: -354.687 where: short stacking energy: -133.347 Base-Backbone interact. energy: -0.501 local terms energy: -143.566552 where: bonds (distance) C4'-P energy: -25.096 bonds (distance) P-C4' energy: -30.720 flat angles C4'-P-C4' energy: -30.252 flat angles P-C4'-P energy: -19.251 tors. eta vs tors. theta energy: -38.249 Dist. restrs. and SS energy: 4.777 (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: 4 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -483.817273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.817273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.736525 (E_RNA) where: Base-Base interactions energy: -351.797 where: short stacking energy: -129.895 Base-Backbone interact. energy: 0.739 local terms energy: -136.677752 where: bonds (distance) C4'-P energy: -29.074 bonds (distance) P-C4' energy: -27.527 flat angles C4'-P-C4' energy: -26.271 flat angles P-C4'-P energy: -14.928 tors. eta vs tors. theta energy: -38.879 Dist. restrs. and SS energy: 3.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -431.704150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.704150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.389746 (E_RNA) where: Base-Base interactions energy: -307.828 where: short stacking energy: -115.511 Base-Backbone interact. energy: -0.957 local terms energy: -133.604972 where: bonds (distance) C4'-P energy: -24.492 bonds (distance) P-C4' energy: -26.356 flat angles C4'-P-C4' energy: -28.358 flat angles P-C4'-P energy: -19.921 tors. eta vs tors. theta energy: -34.478 Dist. restrs. and SS energy: 10.686 (S_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: 8 Temperature: 1.200000 Total energy: -440.689262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.689262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.582030 (E_RNA) where: Base-Base interactions energy: -318.501 where: short stacking energy: -120.281 Base-Backbone interact. energy: -0.405 local terms energy: -138.676279 where: bonds (distance) C4'-P energy: -27.069 bonds (distance) P-C4' energy: -23.333 flat angles C4'-P-C4' energy: -29.946 flat angles P-C4'-P energy: -21.579 tors. eta vs tors. theta energy: -36.750 Dist. restrs. and SS energy: 16.893 (S_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: 8 Temperature: 1.250000 Total energy: -400.337761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.337761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.170762 (E_RNA) where: Base-Base interactions energy: -293.207 where: short stacking energy: -107.894 Base-Backbone interact. energy: 5.398 local terms energy: -118.361655 where: bonds (distance) C4'-P energy: -24.023 bonds (distance) P-C4' energy: -24.090 flat angles C4'-P-C4' energy: -23.906 flat angles P-C4'-P energy: -20.116 tors. eta vs tors. theta energy: -26.226 Dist. restrs. and SS energy: 5.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -356.452444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.452444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.903391 (E_RNA) where: Base-Base interactions energy: -267.005 where: short stacking energy: -102.746 Base-Backbone interact. energy: 0.733 local terms energy: -110.631177 where: bonds (distance) C4'-P energy: -23.692 bonds (distance) P-C4' energy: -27.521 flat angles C4'-P-C4' energy: -20.743 flat angles P-C4'-P energy: -12.052 tors. eta vs tors. theta energy: -26.623 Dist. restrs. and SS energy: 20.451 (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: 7 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -346.415205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.415205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.552942 (E_RNA) where: Base-Base interactions energy: -259.585 where: short stacking energy: -95.650 Base-Backbone interact. energy: 1.433 local terms energy: -97.401282 where: bonds (distance) C4'-P energy: -17.330 bonds (distance) P-C4' energy: -23.916 flat angles C4'-P-C4' energy: -18.598 flat angles P-C4'-P energy: -12.688 tors. eta vs tors. theta energy: -24.869 Dist. restrs. and SS energy: 9.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -498.748033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.748033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.421516 (E_RNA) where: Base-Base interactions energy: -373.764 where: short stacking energy: -139.415 Base-Backbone interact. energy: 0.980 local terms energy: -130.637828 where: bonds (distance) C4'-P energy: -29.957 bonds (distance) P-C4' energy: -28.785 flat angles C4'-P-C4' energy: -25.932 flat angles P-C4'-P energy: -6.864 tors. eta vs tors. theta energy: -39.099 Dist. restrs. and SS energy: 4.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -483.941748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.941748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.392861 (E_RNA) where: Base-Base interactions energy: -346.493 where: short stacking energy: -130.234 Base-Backbone interact. energy: -0.084 local terms energy: -139.815175 where: bonds (distance) C4'-P energy: -30.826 bonds (distance) P-C4' energy: -31.534 flat angles C4'-P-C4' energy: -30.545 flat angles P-C4'-P energy: -13.758 tors. eta vs tors. theta energy: -33.152 Dist. restrs. and SS energy: 2.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -491.698555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.698555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.529165 (E_RNA) where: Base-Base interactions energy: -357.319 where: short stacking energy: -140.329 Base-Backbone interact. energy: -0.178 local terms energy: -139.032242 where: bonds (distance) C4'-P energy: -29.609 bonds (distance) P-C4' energy: -25.750 flat angles C4'-P-C4' energy: -27.070 flat angles P-C4'-P energy: -15.737 tors. eta vs tors. theta energy: -40.866 Dist. restrs. and SS energy: 4.831 (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: 4 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -502.944573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.944573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.915390 (E_RNA) where: Base-Base interactions energy: -356.299 where: short stacking energy: -134.072 Base-Backbone interact. energy: -0.387 local terms energy: -151.229642 where: bonds (distance) C4'-P energy: -23.222 bonds (distance) P-C4' energy: -31.336 flat angles C4'-P-C4' energy: -33.579 flat angles P-C4'-P energy: -24.331 tors. eta vs tors. theta energy: -38.762 Dist. restrs. and SS energy: 4.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -488.883207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.883207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.282546 (E_RNA) where: Base-Base interactions energy: -361.905 where: short stacking energy: -134.655 Base-Backbone interact. energy: -1.073 local terms energy: -129.304965 where: bonds (distance) C4'-P energy: -20.782 bonds (distance) P-C4' energy: -24.390 flat angles C4'-P-C4' energy: -23.622 flat angles P-C4'-P energy: -19.796 tors. eta vs tors. theta energy: -40.715 Dist. restrs. and SS energy: 3.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -444.383387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.383387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.205671 (E_RNA) where: Base-Base interactions energy: -313.220 where: short stacking energy: -131.074 Base-Backbone interact. energy: 4.758 local terms energy: -148.743994 where: bonds (distance) C4'-P energy: -28.703 bonds (distance) P-C4' energy: -27.069 flat angles C4'-P-C4' energy: -32.036 flat angles P-C4'-P energy: -20.331 tors. eta vs tors. theta energy: -40.606 Dist. restrs. and SS energy: 12.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -432.722702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.722702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.719328 (E_RNA) where: Base-Base interactions energy: -334.763 where: short stacking energy: -116.014 Base-Backbone interact. energy: -0.142 local terms energy: -107.814384 where: bonds (distance) C4'-P energy: -27.506 bonds (distance) P-C4' energy: -13.069 flat angles C4'-P-C4' energy: -16.950 flat angles P-C4'-P energy: -17.772 tors. eta vs tors. theta energy: -32.517 Dist. restrs. and SS energy: 9.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -412.531349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.531349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.313508 (E_RNA) where: Base-Base interactions energy: -314.169 where: short stacking energy: -114.567 Base-Backbone interact. energy: 0.366 local terms energy: -107.510482 where: bonds (distance) C4'-P energy: -14.673 bonds (distance) P-C4' energy: -19.906 flat angles C4'-P-C4' energy: -26.473 flat angles P-C4'-P energy: -15.238 tors. eta vs tors. theta energy: -31.221 Dist. restrs. and SS energy: 8.782 (S_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: -313.968081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.968081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.121655 (E_RNA) where: Base-Base interactions energy: -223.599 where: short stacking energy: -85.385 Base-Backbone interact. energy: -1.846 local terms energy: -103.676748 where: bonds (distance) C4'-P energy: -20.937 bonds (distance) P-C4' energy: -24.352 flat angles C4'-P-C4' energy: -19.598 flat angles P-C4'-P energy: -10.537 tors. eta vs tors. theta energy: -28.253 Dist. restrs. and SS energy: 15.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -403.344144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.344144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.307837 (E_RNA) where: Base-Base interactions energy: -293.621 where: short stacking energy: -108.400 Base-Backbone interact. energy: 0.436 local terms energy: -117.122754 where: bonds (distance) C4'-P energy: -27.309 bonds (distance) P-C4' energy: -27.421 flat angles C4'-P-C4' energy: -21.470 flat angles P-C4'-P energy: -13.074 tors. eta vs tors. theta energy: -27.848 Dist. restrs. and SS energy: 6.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -495.479112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.479112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.141650 (E_RNA) where: Base-Base interactions energy: -356.012 where: short stacking energy: -139.342 Base-Backbone interact. energy: -0.177 local terms energy: -145.000360 where: bonds (distance) C4'-P energy: -30.459 bonds (distance) P-C4' energy: -28.564 flat angles C4'-P-C4' energy: -26.521 flat angles P-C4'-P energy: -22.330 tors. eta vs tors. theta energy: -37.127 Dist. restrs. and SS energy: 5.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.047 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -496.845635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.845635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.348867 (E_RNA) where: Base-Base interactions energy: -365.314 where: short stacking energy: -130.948 Base-Backbone interact. energy: -0.152 local terms energy: -134.883636 where: bonds (distance) C4'-P energy: -25.107 bonds (distance) P-C4' energy: -29.105 flat angles C4'-P-C4' energy: -28.449 flat angles P-C4'-P energy: -20.504 tors. eta vs tors. theta energy: -31.720 Dist. restrs. and SS energy: 3.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -505.633450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.633450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.742202 (E_RNA) where: Base-Base interactions energy: -359.015 where: short stacking energy: -135.963 Base-Backbone interact. energy: -0.356 local terms energy: -153.371336 where: bonds (distance) C4'-P energy: -33.052 bonds (distance) P-C4' energy: -27.304 flat angles C4'-P-C4' energy: -30.780 flat angles P-C4'-P energy: -22.668 tors. eta vs tors. theta energy: -39.567 Dist. restrs. and SS energy: 7.109 (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: 9 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -497.213380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.213380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.542912 (E_RNA) where: Base-Base interactions energy: -354.947 where: short stacking energy: -132.805 Base-Backbone interact. energy: -0.008 local terms energy: -147.587861 where: bonds (distance) C4'-P energy: -31.509 bonds (distance) P-C4' energy: -28.120 flat angles C4'-P-C4' energy: -29.706 flat angles P-C4'-P energy: -19.204 tors. eta vs tors. theta energy: -39.048 Dist. restrs. and SS energy: 5.330 (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: 10 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -479.539389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.539389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.098705 (E_RNA) where: Base-Base interactions energy: -351.840 where: short stacking energy: -132.940 Base-Backbone interact. energy: 0.710 local terms energy: -138.968317 where: bonds (distance) C4'-P energy: -26.077 bonds (distance) P-C4' energy: -30.750 flat angles C4'-P-C4' energy: -30.432 flat angles P-C4'-P energy: -16.630 tors. eta vs tors. theta energy: -35.079 Dist. restrs. and SS energy: 10.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -489.105126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.105126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.766115 (E_RNA) where: Base-Base interactions energy: -359.476 where: short stacking energy: -136.595 Base-Backbone interact. energy: 1.152 local terms energy: -133.442320 where: bonds (distance) C4'-P energy: -21.478 bonds (distance) P-C4' energy: -19.994 flat angles C4'-P-C4' energy: -30.615 flat angles P-C4'-P energy: -22.209 tors. eta vs tors. theta energy: -39.146 Dist. restrs. and SS energy: 2.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -453.320101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.320101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.026555 (E_RNA) where: Base-Base interactions energy: -327.006 where: short stacking energy: -117.890 Base-Backbone interact. energy: -0.037 local terms energy: -133.983699 where: bonds (distance) C4'-P energy: -25.184 bonds (distance) P-C4' energy: -30.518 flat angles C4'-P-C4' energy: -29.807 flat angles P-C4'-P energy: -15.721 tors. eta vs tors. theta energy: -32.755 Dist. restrs. and SS energy: 7.706 (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: 1 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -426.649637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.649637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.520696 (E_RNA) where: Base-Base interactions energy: -316.994 where: short stacking energy: -113.151 Base-Backbone interact. energy: -0.472 local terms energy: -114.054367 where: bonds (distance) C4'-P energy: -28.906 bonds (distance) P-C4' energy: -22.557 flat angles C4'-P-C4' energy: -16.599 flat angles P-C4'-P energy: -15.534 tors. eta vs tors. theta energy: -30.458 Dist. restrs. and SS energy: 4.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -413.957391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.957391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.154507 (E_RNA) where: Base-Base interactions energy: -297.994 where: short stacking energy: -108.538 Base-Backbone interact. energy: -0.260 local terms energy: -127.900558 where: bonds (distance) C4'-P energy: -30.357 bonds (distance) P-C4' energy: -21.303 flat angles C4'-P-C4' energy: -26.434 flat angles P-C4'-P energy: -19.980 tors. eta vs tors. theta energy: -29.826 Dist. restrs. and SS energy: 12.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -322.174606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.174606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.320113 (E_RNA) where: Base-Base interactions energy: -245.828 where: short stacking energy: -87.263 Base-Backbone interact. energy: -1.272 local terms energy: -94.578361 where: bonds (distance) C4'-P energy: -12.691 bonds (distance) P-C4' energy: -26.384 flat angles C4'-P-C4' energy: -20.945 flat angles P-C4'-P energy: -10.482 tors. eta vs tors. theta energy: -24.076 Dist. restrs. and SS energy: 19.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.359 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -497.561025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.561025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.964706 (E_RNA) where: Base-Base interactions energy: -364.021 where: short stacking energy: -141.437 Base-Backbone interact. energy: 0.394 local terms energy: -141.398431 where: bonds (distance) C4'-P energy: -23.729 bonds (distance) P-C4' energy: -27.981 flat angles C4'-P-C4' energy: -26.916 flat angles P-C4'-P energy: -24.767 tors. eta vs tors. theta energy: -38.005 Dist. restrs. and SS energy: 7.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.061 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -490.818678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.818678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.607160 (E_RNA) where: Base-Base interactions energy: -350.802 where: short stacking energy: -130.490 Base-Backbone interact. energy: -1.203 local terms energy: -144.602394 where: bonds (distance) C4'-P energy: -28.732 bonds (distance) P-C4' energy: -29.863 flat angles C4'-P-C4' energy: -24.597 flat angles P-C4'-P energy: -23.136 tors. eta vs tors. theta energy: -38.274 Dist. restrs. and SS energy: 5.788 (S_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: -494.009539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.009539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.872998 (E_RNA) where: Base-Base interactions energy: -366.702 where: short stacking energy: -129.969 Base-Backbone interact. energy: -1.064 local terms energy: -129.762850 where: bonds (distance) C4'-P energy: -25.046 bonds (distance) P-C4' energy: -29.242 flat angles C4'-P-C4' energy: -26.155 flat angles P-C4'-P energy: -14.398 tors. eta vs tors. theta energy: -34.922 Dist. restrs. and SS energy: 2.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.656 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -485.845284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.845284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.872046 (E_RNA) where: Base-Base interactions energy: -353.288 where: short stacking energy: -141.732 Base-Backbone interact. energy: -0.139 local terms energy: -142.445032 where: bonds (distance) C4'-P energy: -28.609 bonds (distance) P-C4' energy: -31.327 flat angles C4'-P-C4' energy: -20.288 flat angles P-C4'-P energy: -22.596 tors. eta vs tors. theta energy: -39.625 Dist. restrs. and SS energy: 10.027 (S_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: 11 Temperature: 1.100000 Total energy: -487.596795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.596795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.673874 (E_RNA) where: Base-Base interactions energy: -360.438 where: short stacking energy: -127.648 Base-Backbone interact. energy: -0.364 local terms energy: -132.872125 where: bonds (distance) C4'-P energy: -27.291 bonds (distance) P-C4' energy: -27.542 flat angles C4'-P-C4' energy: -27.585 flat angles P-C4'-P energy: -13.954 tors. eta vs tors. theta energy: -36.500 Dist. restrs. and SS energy: 6.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -488.988136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.988136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.182376 (E_RNA) where: Base-Base interactions energy: -364.925 where: short stacking energy: -133.703 Base-Backbone interact. energy: 1.163 local terms energy: -127.419687 where: bonds (distance) C4'-P energy: -22.898 bonds (distance) P-C4' energy: -24.495 flat angles C4'-P-C4' energy: -29.903 flat angles P-C4'-P energy: -13.706 tors. eta vs tors. theta energy: -36.418 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: 7, replica: 8 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -462.990253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.990253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.771818 (E_RNA) where: Base-Base interactions energy: -345.813 where: short stacking energy: -122.641 Base-Backbone interact. energy: 0.586 local terms energy: -120.545117 where: bonds (distance) C4'-P energy: -17.612 bonds (distance) P-C4' energy: -21.312 flat angles C4'-P-C4' energy: -28.209 flat angles P-C4'-P energy: -18.311 tors. eta vs tors. theta energy: -35.102 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: 8, replica: 7 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -402.602575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.602575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.638997 (E_RNA) where: Base-Base interactions energy: -295.613 where: short stacking energy: -104.035 Base-Backbone interact. energy: 1.444 local terms energy: -115.470810 where: bonds (distance) C4'-P energy: -21.203 bonds (distance) P-C4' energy: -26.731 flat angles C4'-P-C4' energy: -27.748 flat angles P-C4'-P energy: -10.618 tors. eta vs tors. theta energy: -29.172 Dist. restrs. and SS energy: 7.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -410.348958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.348958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.560499 (E_RNA) where: Base-Base interactions energy: -305.934 where: short stacking energy: -108.241 Base-Backbone interact. energy: -0.437 local terms energy: -112.125374 where: bonds (distance) C4'-P energy: -21.507 bonds (distance) P-C4' energy: -18.475 flat angles C4'-P-C4' energy: -22.462 flat angles P-C4'-P energy: -15.426 tors. eta vs tors. theta energy: -34.255 Dist. restrs. and SS energy: 6.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.936 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -313.286510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.286510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.562704 (E_RNA) where: Base-Base interactions energy: -222.107 where: short stacking energy: -80.086 Base-Backbone interact. energy: 0.558 local terms energy: -109.266636 where: bonds (distance) C4'-P energy: -20.932 bonds (distance) P-C4' energy: -23.927 flat angles C4'-P-C4' energy: -22.274 flat angles P-C4'-P energy: -19.078 tors. eta vs tors. theta energy: -23.057 Dist. restrs. and SS energy: 17.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.254 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -517.394104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.394104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.435701 (E_RNA) where: Base-Base interactions energy: -368.233 where: short stacking energy: -137.184 Base-Backbone interact. energy: -0.836 local terms energy: -154.366617 where: bonds (distance) C4'-P energy: -31.766 bonds (distance) P-C4' energy: -27.319 flat angles C4'-P-C4' energy: -31.076 flat angles P-C4'-P energy: -26.991 tors. eta vs tors. theta energy: -37.214 Dist. restrs. and SS energy: 6.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -510.117417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.117417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.304516 (E_RNA) where: Base-Base interactions energy: -372.037 where: short stacking energy: -141.124 Base-Backbone interact. energy: -0.542 local terms energy: -144.725593 where: bonds (distance) C4'-P energy: -25.765 bonds (distance) P-C4' energy: -25.542 flat angles C4'-P-C4' energy: -35.384 flat angles P-C4'-P energy: -20.434 tors. eta vs tors. theta energy: -37.601 Dist. restrs. and SS energy: 7.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -501.382780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.382780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.301356 (E_RNA) where: Base-Base interactions energy: -365.991 where: short stacking energy: -145.879 Base-Backbone interact. energy: 0.447 local terms energy: -148.756865 where: bonds (distance) C4'-P energy: -26.138 bonds (distance) P-C4' energy: -26.887 flat angles C4'-P-C4' energy: -27.872 flat angles P-C4'-P energy: -22.446 tors. eta vs tors. theta energy: -45.414 Dist. restrs. and SS energy: 12.919 (S_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: -490.535535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.535535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.244048 (E_RNA) where: Base-Base interactions energy: -350.806 where: short stacking energy: -126.683 Base-Backbone interact. energy: -0.081 local terms energy: -143.357048 where: bonds (distance) C4'-P energy: -25.236 bonds (distance) P-C4' energy: -28.528 flat angles C4'-P-C4' energy: -30.840 flat angles P-C4'-P energy: -18.457 tors. eta vs tors. theta energy: -40.296 Dist. restrs. and SS energy: 3.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -499.425149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.425149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.368048 (E_RNA) where: Base-Base interactions energy: -374.284 where: short stacking energy: -140.084 Base-Backbone interact. energy: 2.017 local terms energy: -128.101842 where: bonds (distance) C4'-P energy: -24.659 bonds (distance) P-C4' energy: -20.816 flat angles C4'-P-C4' energy: -29.039 flat angles P-C4'-P energy: -18.239 tors. eta vs tors. theta energy: -35.349 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: 6, replica: 10 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -468.213043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.213043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.054621 (E_RNA) where: Base-Base interactions energy: -352.153 where: short stacking energy: -136.340 Base-Backbone interact. energy: -0.835 local terms energy: -126.066173 where: bonds (distance) C4'-P energy: -28.130 bonds (distance) P-C4' energy: -22.778 flat angles C4'-P-C4' energy: -29.321 flat angles P-C4'-P energy: -11.949 tors. eta vs tors. theta energy: -33.888 Dist. restrs. and SS energy: 10.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -481.536260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.536260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.294423 (E_RNA) where: Base-Base interactions energy: -351.689 where: short stacking energy: -135.978 Base-Backbone interact. energy: -0.364 local terms energy: -132.240574 where: bonds (distance) C4'-P energy: -20.572 bonds (distance) P-C4' energy: -24.910 flat angles C4'-P-C4' energy: -32.984 flat angles P-C4'-P energy: -16.299 tors. eta vs tors. theta energy: -37.475 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: 8, replica: 7 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -412.712785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.712785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.269033 (E_RNA) where: Base-Base interactions energy: -301.854 where: short stacking energy: -108.607 Base-Backbone interact. energy: 2.475 local terms energy: -118.889906 where: bonds (distance) C4'-P energy: -25.052 bonds (distance) P-C4' energy: -24.308 flat angles C4'-P-C4' energy: -28.553 flat angles P-C4'-P energy: -16.124 tors. eta vs tors. theta energy: -24.854 Dist. restrs. and SS energy: 5.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -452.009506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.009506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.822054 (E_RNA) where: Base-Base interactions energy: -333.630 where: short stacking energy: -120.113 Base-Backbone interact. energy: 0.056 local terms energy: -125.248088 where: bonds (distance) C4'-P energy: -23.315 bonds (distance) P-C4' energy: -24.233 flat angles C4'-P-C4' energy: -22.329 flat angles P-C4'-P energy: -21.496 tors. eta vs tors. theta energy: -33.875 Dist. restrs. and SS energy: 6.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -354.556578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.556578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.467271 (E_RNA) where: Base-Base interactions energy: -265.668 where: short stacking energy: -95.672 Base-Backbone interact. energy: 0.561 local terms energy: -100.822690 where: bonds (distance) C4'-P energy: -16.870 bonds (distance) P-C4' energy: -20.142 flat angles C4'-P-C4' energy: -15.921 flat angles P-C4'-P energy: -20.346 tors. eta vs tors. theta energy: -27.544 Dist. restrs. and SS energy: 9.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.462 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -533.510029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.510029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.320193 (E_RNA) where: Base-Base interactions energy: -387.009 where: short stacking energy: -139.497 Base-Backbone interact. energy: -0.890 local terms energy: -151.421726 where: bonds (distance) C4'-P energy: -25.865 bonds (distance) P-C4' energy: -28.921 flat angles C4'-P-C4' energy: -33.099 flat angles P-C4'-P energy: -25.242 tors. eta vs tors. theta energy: -38.295 Dist. restrs. and SS energy: 5.810 (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: 4 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -521.317187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.317187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.852870 (E_RNA) where: Base-Base interactions energy: -378.850 where: short stacking energy: -141.233 Base-Backbone interact. energy: -0.487 local terms energy: -148.516334 where: bonds (distance) C4'-P energy: -29.273 bonds (distance) P-C4' energy: -25.088 flat angles C4'-P-C4' energy: -31.955 flat angles P-C4'-P energy: -22.412 tors. eta vs tors. theta energy: -39.788 Dist. restrs. and SS energy: 6.536 (S_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: 13 Temperature: 1.000000 Total energy: -509.313069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.313069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.102118 (E_RNA) where: Base-Base interactions energy: -367.581 where: short stacking energy: -135.593 Base-Backbone interact. energy: -0.157 local terms energy: -146.363514 where: bonds (distance) C4'-P energy: -28.556 bonds (distance) P-C4' energy: -29.871 flat angles C4'-P-C4' energy: -25.485 flat angles P-C4'-P energy: -21.647 tors. eta vs tors. theta energy: -40.804 Dist. restrs. and SS energy: 4.789 (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: 5 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -497.084254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.084254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.107231 (E_RNA) where: Base-Base interactions energy: -363.222 where: short stacking energy: -136.850 Base-Backbone interact. energy: -0.293 local terms energy: -135.592248 where: bonds (distance) C4'-P energy: -26.205 bonds (distance) P-C4' energy: -24.552 flat angles C4'-P-C4' energy: -28.460 flat angles P-C4'-P energy: -21.176 tors. eta vs tors. theta energy: -35.199 Dist. restrs. and SS energy: 2.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -485.559763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.559763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.709293 (E_RNA) where: Base-Base interactions energy: -356.238 where: short stacking energy: -125.928 Base-Backbone interact. energy: -1.078 local terms energy: -129.394223 where: bonds (distance) C4'-P energy: -29.625 bonds (distance) P-C4' energy: -18.483 flat angles C4'-P-C4' energy: -24.755 flat angles P-C4'-P energy: -23.245 tors. eta vs tors. theta energy: -33.287 Dist. restrs. and SS energy: 1.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -490.705325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.705325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.973880 (E_RNA) where: Base-Base interactions energy: -360.817 where: short stacking energy: -136.044 Base-Backbone interact. energy: -0.033 local terms energy: -133.124419 where: bonds (distance) C4'-P energy: -16.022 bonds (distance) P-C4' energy: -28.136 flat angles C4'-P-C4' energy: -29.050 flat angles P-C4'-P energy: -22.491 tors. eta vs tors. theta energy: -37.426 Dist. restrs. and SS energy: 3.269 (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: 10 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -449.226650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.226650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.414609 (E_RNA) where: Base-Base interactions energy: -334.700 where: short stacking energy: -129.327 Base-Backbone interact. energy: 1.274 local terms energy: -123.989199 where: bonds (distance) C4'-P energy: -18.550 bonds (distance) P-C4' energy: -27.053 flat angles C4'-P-C4' energy: -28.189 flat angles P-C4'-P energy: -19.670 tors. eta vs tors. theta energy: -30.528 Dist. restrs. and SS energy: 8.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -477.972471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.972471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.216690 (E_RNA) where: Base-Base interactions energy: -355.526 where: short stacking energy: -128.781 Base-Backbone interact. energy: -0.902 local terms energy: -124.789125 where: bonds (distance) C4'-P energy: -18.688 bonds (distance) P-C4' energy: -24.075 flat angles C4'-P-C4' energy: -21.498 flat angles P-C4'-P energy: -23.410 tors. eta vs tors. theta energy: -37.119 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: 9, replica: 7 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -407.619637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.619637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.554504 (E_RNA) where: Base-Base interactions energy: -301.723 where: short stacking energy: -104.953 Base-Backbone interact. energy: -0.423 local terms energy: -110.408431 where: bonds (distance) C4'-P energy: -23.551 bonds (distance) P-C4' energy: -21.572 flat angles C4'-P-C4' energy: -19.189 flat angles P-C4'-P energy: -17.414 tors. eta vs tors. theta energy: -28.684 Dist. restrs. and SS energy: 4.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -333.323207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.323207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.354631 (E_RNA) where: Base-Base interactions energy: -253.276 where: short stacking energy: -103.708 Base-Backbone interact. energy: -1.032 local terms energy: -102.046191 where: bonds (distance) C4'-P energy: -19.482 bonds (distance) P-C4' energy: -28.260 flat angles C4'-P-C4' energy: -25.011 flat angles P-C4'-P energy: -7.361 tors. eta vs tors. theta energy: -21.932 Dist. restrs. and SS energy: 23.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -521.305608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.305608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.315263 (E_RNA) where: Base-Base interactions energy: -373.430 where: short stacking energy: -134.610 Base-Backbone interact. energy: -0.433 local terms energy: -152.452380 where: bonds (distance) C4'-P energy: -29.784 bonds (distance) P-C4' energy: -29.015 flat angles C4'-P-C4' energy: -28.616 flat angles P-C4'-P energy: -24.361 tors. eta vs tors. theta energy: -40.677 Dist. restrs. and SS energy: 5.010 (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: 2 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -514.439591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.439591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.939524 (E_RNA) where: Base-Base interactions energy: -377.511 where: short stacking energy: -137.268 Base-Backbone interact. energy: -0.920 local terms energy: -142.508306 where: bonds (distance) C4'-P energy: -24.226 bonds (distance) P-C4' energy: -28.382 flat angles C4'-P-C4' energy: -30.825 flat angles P-C4'-P energy: -19.733 tors. eta vs tors. theta energy: -39.343 Dist. restrs. and SS energy: 6.500 (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: 5 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -523.554795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.554795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.787391 (E_RNA) where: Base-Base interactions energy: -380.326 where: short stacking energy: -144.015 Base-Backbone interact. energy: 0.959 local terms energy: -146.420486 where: bonds (distance) C4'-P energy: -33.617 bonds (distance) P-C4' energy: -27.514 flat angles C4'-P-C4' energy: -27.722 flat angles P-C4'-P energy: -20.657 tors. eta vs tors. theta energy: -36.911 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: 4, replica: 9 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -504.501804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.501804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.197616 (E_RNA) where: Base-Base interactions energy: -371.457 where: short stacking energy: -139.162 Base-Backbone interact. energy: -0.037 local terms energy: -134.703639 where: bonds (distance) C4'-P energy: -24.620 bonds (distance) P-C4' energy: -24.438 flat angles C4'-P-C4' energy: -26.143 flat angles P-C4'-P energy: -20.087 tors. eta vs tors. theta energy: -39.415 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: 5, replica: 8 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -502.301133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.301133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.091400 (E_RNA) where: Base-Base interactions energy: -367.981 where: short stacking energy: -137.217 Base-Backbone interact. energy: -0.201 local terms energy: -136.910181 where: bonds (distance) C4'-P energy: -25.014 bonds (distance) P-C4' energy: -24.395 flat angles C4'-P-C4' energy: -27.716 flat angles P-C4'-P energy: -23.896 tors. eta vs tors. theta energy: -35.890 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: 6, replica: 3 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -498.766032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.766032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.083034 (E_RNA) where: Base-Base interactions energy: -368.762 where: short stacking energy: -138.781 Base-Backbone interact. energy: 0.487 local terms energy: -131.807997 where: bonds (distance) C4'-P energy: -23.584 bonds (distance) P-C4' energy: -24.773 flat angles C4'-P-C4' energy: -27.242 flat angles P-C4'-P energy: -16.583 tors. eta vs tors. theta energy: -39.626 Dist. restrs. and SS energy: 1.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -471.869839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.869839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.013675 (E_RNA) where: Base-Base interactions energy: -340.398 where: short stacking energy: -118.905 Base-Backbone interact. energy: -0.838 local terms energy: -134.777962 where: bonds (distance) C4'-P energy: -19.335 bonds (distance) P-C4' energy: -27.570 flat angles C4'-P-C4' energy: -27.784 flat angles P-C4'-P energy: -23.608 tors. eta vs tors. theta energy: -36.482 Dist. restrs. and SS energy: 4.144 (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: 14 Temperature: 1.250000 Total energy: -431.314203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.314203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.281282 (E_RNA) where: Base-Base interactions energy: -317.113 where: short stacking energy: -127.951 Base-Backbone interact. energy: -0.429 local terms energy: -125.739428 where: bonds (distance) C4'-P energy: -19.230 bonds (distance) P-C4' energy: -25.158 flat angles C4'-P-C4' energy: -30.105 flat angles P-C4'-P energy: -12.426 tors. eta vs tors. theta energy: -38.819 Dist. restrs. and SS energy: 11.967 (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: 7 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -400.460945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.460945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.697872 (E_RNA) where: Base-Base interactions energy: -303.015 where: short stacking energy: -105.762 Base-Backbone interact. energy: -0.027 local terms energy: -101.824957 where: bonds (distance) C4'-P energy: -18.104 bonds (distance) P-C4' energy: -18.426 flat angles C4'-P-C4' energy: -23.503 flat angles P-C4'-P energy: -14.816 tors. eta vs tors. theta energy: -26.976 Dist. restrs. and SS energy: 4.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.169 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -388.138386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.138386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.119858 (E_RNA) where: Base-Base interactions energy: -284.813 where: short stacking energy: -108.010 Base-Backbone interact. energy: -1.579 local terms energy: -114.619520 where: bonds (distance) C4'-P energy: -20.675 bonds (distance) P-C4' energy: -28.826 flat angles C4'-P-C4' energy: -22.687 flat angles P-C4'-P energy: -14.685 tors. eta vs tors. theta energy: -27.747 Dist. restrs. and SS energy: 11.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.891 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -518.013159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.013159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.151747 (E_RNA) where: Base-Base interactions energy: -376.598 where: short stacking energy: -142.598 Base-Backbone interact. energy: 0.318 local terms energy: -149.872249 where: bonds (distance) C4'-P energy: -29.544 bonds (distance) P-C4' energy: -29.455 flat angles C4'-P-C4' energy: -32.864 flat angles P-C4'-P energy: -20.116 tors. eta vs tors. theta energy: -37.893 Dist. restrs. and SS energy: 8.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -529.653007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.653007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.760012 (E_RNA) where: Base-Base interactions energy: -387.234 where: short stacking energy: -143.744 Base-Backbone interact. energy: 0.466 local terms energy: -143.992011 where: bonds (distance) C4'-P energy: -21.059 bonds (distance) P-C4' energy: -27.120 flat angles C4'-P-C4' energy: -34.083 flat angles P-C4'-P energy: -25.232 tors. eta vs tors. theta energy: -36.497 Dist. restrs. and SS energy: 1.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -490.856216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.856216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.535542 (E_RNA) where: Base-Base interactions energy: -354.939 where: short stacking energy: -138.384 Base-Backbone interact. energy: -1.361 local terms energy: -142.235407 where: bonds (distance) C4'-P energy: -26.160 bonds (distance) P-C4' energy: -31.821 flat angles C4'-P-C4' energy: -27.551 flat angles P-C4'-P energy: -16.790 tors. eta vs tors. theta energy: -39.913 Dist. restrs. and SS energy: 7.679 (S_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: 15 Temperature: 1.050000 Total energy: -517.265041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.265041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.457998 (E_RNA) where: Base-Base interactions energy: -382.179 where: short stacking energy: -135.655 Base-Backbone interact. energy: -0.268 local terms energy: -138.011400 where: bonds (distance) C4'-P energy: -26.614 bonds (distance) P-C4' energy: -19.912 flat angles C4'-P-C4' energy: -33.451 flat angles P-C4'-P energy: -22.582 tors. eta vs tors. theta energy: -35.452 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: 5, replica: 9 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -489.862221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.862221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.810451 (E_RNA) where: Base-Base interactions energy: -352.013 where: short stacking energy: -130.267 Base-Backbone interact. energy: -0.255 local terms energy: -141.541940 where: bonds (distance) C4'-P energy: -29.699 bonds (distance) P-C4' energy: -24.405 flat angles C4'-P-C4' energy: -30.632 flat angles P-C4'-P energy: -19.701 tors. eta vs tors. theta energy: -37.104 Dist. restrs. and SS energy: 3.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -506.522877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.522877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.896951 (E_RNA) where: Base-Base interactions energy: -367.932 where: short stacking energy: -126.083 Base-Backbone interact. energy: -0.006 local terms energy: -138.959076 where: bonds (distance) C4'-P energy: -21.064 bonds (distance) P-C4' energy: -28.664 flat angles C4'-P-C4' energy: -29.583 flat angles P-C4'-P energy: -21.502 tors. eta vs tors. theta energy: -38.146 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -472.032791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.032791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.382168 (E_RNA) where: Base-Base interactions energy: -353.165 where: short stacking energy: -125.781 Base-Backbone interact. energy: -0.457 local terms energy: -122.124297 where: bonds (distance) C4'-P energy: -24.326 bonds (distance) P-C4' energy: -27.666 flat angles C4'-P-C4' energy: -19.649 flat angles P-C4'-P energy: -17.385 tors. eta vs tors. theta energy: -33.099 Dist. restrs. and SS energy: 3.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.364 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -392.724941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.724941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.664166 (E_RNA) where: Base-Base interactions energy: -293.638 where: short stacking energy: -111.189 Base-Backbone interact. energy: 1.616 local terms energy: -111.414833 where: bonds (distance) C4'-P energy: -24.001 bonds (distance) P-C4' energy: -19.004 flat angles C4'-P-C4' energy: -23.814 flat angles P-C4'-P energy: -14.932 tors. eta vs tors. theta energy: -29.663 Dist. restrs. and SS energy: 8.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.773 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -377.932427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.932427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.183975 (E_RNA) where: Base-Base interactions energy: -279.702 where: short stacking energy: -106.891 Base-Backbone interact. energy: -1.456 local terms energy: -108.025811 where: bonds (distance) C4'-P energy: -15.172 bonds (distance) P-C4' energy: -23.140 flat angles C4'-P-C4' energy: -26.550 flat angles P-C4'-P energy: -13.550 tors. eta vs tors. theta energy: -29.614 Dist. restrs. and SS energy: 11.252 (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: 6 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -406.289308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.289308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.691816 (E_RNA) where: Base-Base interactions energy: -292.907 where: short stacking energy: -108.896 Base-Backbone interact. energy: -1.575 local terms energy: -125.489586 where: bonds (distance) C4'-P energy: -20.799 bonds (distance) P-C4' energy: -26.754 flat angles C4'-P-C4' energy: -31.394 flat angles P-C4'-P energy: -11.998 tors. eta vs tors. theta energy: -34.543 Dist. restrs. and SS energy: 11.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.280 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -537.403018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.403018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.818207 (E_RNA) where: Base-Base interactions energy: -381.903 where: short stacking energy: -142.243 Base-Backbone interact. energy: -0.247 local terms energy: -156.667642 where: bonds (distance) C4'-P energy: -33.779 bonds (distance) P-C4' energy: -31.306 flat angles C4'-P-C4' energy: -28.806 flat angles P-C4'-P energy: -25.579 tors. eta vs tors. theta energy: -37.198 Dist. restrs. and SS energy: 1.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -527.754008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.754008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.077460 (E_RNA) where: Base-Base interactions energy: -383.961 where: short stacking energy: -146.423 Base-Backbone interact. energy: 0.714 local terms energy: -151.830252 where: bonds (distance) C4'-P energy: -31.035 bonds (distance) P-C4' energy: -28.129 flat angles C4'-P-C4' energy: -31.162 flat angles P-C4'-P energy: -24.143 tors. eta vs tors. theta energy: -37.361 Dist. restrs. and SS energy: 7.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -520.077795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.077795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.942245 (E_RNA) where: Base-Base interactions energy: -370.430 where: short stacking energy: -131.375 Base-Backbone interact. energy: -0.707 local terms energy: -150.804818 where: bonds (distance) C4'-P energy: -33.475 bonds (distance) P-C4' energy: -28.234 flat angles C4'-P-C4' energy: -29.904 flat angles P-C4'-P energy: -19.036 tors. eta vs tors. theta energy: -40.156 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: 4, replica: 2 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -482.359189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.359189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.345737 (E_RNA) where: Base-Base interactions energy: -346.779 where: short stacking energy: -131.481 Base-Backbone interact. energy: -0.269 local terms energy: -140.298445 where: bonds (distance) C4'-P energy: -27.024 bonds (distance) P-C4' energy: -29.414 flat angles C4'-P-C4' energy: -25.629 flat angles P-C4'-P energy: -22.854 tors. eta vs tors. theta energy: -35.376 Dist. restrs. and SS energy: 4.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -485.513027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.513027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.038232 (E_RNA) where: Base-Base interactions energy: -358.472 where: short stacking energy: -132.235 Base-Backbone interact. energy: -0.003 local terms energy: -130.562925 where: bonds (distance) C4'-P energy: -22.545 bonds (distance) P-C4' energy: -25.049 flat angles C4'-P-C4' energy: -26.855 flat angles P-C4'-P energy: -18.505 tors. eta vs tors. theta energy: -37.609 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: 6, replica: 3 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -500.644120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.644120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.589330 (E_RNA) where: Base-Base interactions energy: -365.312 where: short stacking energy: -142.481 Base-Backbone interact. energy: -0.680 local terms energy: -137.712465 where: bonds (distance) C4'-P energy: -19.914 bonds (distance) P-C4' energy: -21.383 flat angles C4'-P-C4' energy: -33.514 flat angles P-C4'-P energy: -22.461 tors. eta vs tors. theta energy: -40.441 Dist. restrs. and SS energy: 1.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.115 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -414.072428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.072428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.712772 (E_RNA) where: Base-Base interactions energy: -299.436 where: short stacking energy: -118.203 Base-Backbone interact. energy: -0.136 local terms energy: -128.179989 where: bonds (distance) C4'-P energy: -29.720 bonds (distance) P-C4' energy: -27.377 flat angles C4'-P-C4' energy: -24.152 flat angles P-C4'-P energy: -15.677 tors. eta vs tors. theta energy: -31.254 Dist. restrs. and SS energy: 10.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.039 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -467.262505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.262505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.804735 (E_RNA) where: Base-Base interactions energy: -351.866 where: short stacking energy: -132.023 Base-Backbone interact. energy: 2.278 local terms energy: -124.759913 where: bonds (distance) C4'-P energy: -23.145 bonds (distance) P-C4' energy: -24.115 flat angles C4'-P-C4' energy: -24.182 flat angles P-C4'-P energy: -16.705 tors. eta vs tors. theta energy: -36.613 Dist. restrs. and SS energy: 4.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.543 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -418.592178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.592178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.374206 (E_RNA) where: Base-Base interactions energy: -310.465 where: short stacking energy: -113.236 Base-Backbone interact. energy: -0.751 local terms energy: -117.277359 where: bonds (distance) C4'-P energy: -20.484 bonds (distance) P-C4' energy: -23.563 flat angles C4'-P-C4' energy: -20.737 flat angles P-C4'-P energy: -20.206 tors. eta vs tors. theta energy: -32.287 Dist. restrs. and SS energy: 9.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.119 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -402.890297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.890297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.771087 (E_RNA) where: Base-Base interactions energy: -304.505 where: short stacking energy: -118.367 Base-Backbone interact. energy: -0.535 local terms energy: -114.731649 where: bonds (distance) C4'-P energy: -23.676 bonds (distance) P-C4' energy: -12.562 flat angles C4'-P-C4' energy: -23.630 flat angles P-C4'-P energy: -21.210 tors. eta vs tors. theta energy: -33.654 Dist. restrs. and SS energy: 16.881 (S_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: 17 Temperature: 0.900000 Total energy: -548.595671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.595671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.660390 (E_RNA) where: Base-Base interactions energy: -391.049 where: short stacking energy: -149.305 Base-Backbone interact. energy: -0.298 local terms energy: -158.313291 where: bonds (distance) C4'-P energy: -31.295 bonds (distance) P-C4' energy: -27.126 flat angles C4'-P-C4' energy: -35.413 flat angles P-C4'-P energy: -25.487 tors. eta vs tors. theta energy: -38.992 Dist. restrs. and SS energy: 1.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -525.518818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.518818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.802323 (E_RNA) where: Base-Base interactions energy: -387.962 where: short stacking energy: -144.317 Base-Backbone interact. energy: 1.388 local terms energy: -141.228143 where: bonds (distance) C4'-P energy: -26.585 bonds (distance) P-C4' energy: -25.205 flat angles C4'-P-C4' energy: -29.310 flat angles P-C4'-P energy: -24.223 tors. eta vs tors. theta energy: -35.905 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: 4 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -497.600367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.600367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.681455 (E_RNA) where: Base-Base interactions energy: -367.483 where: short stacking energy: -133.398 Base-Backbone interact. energy: -0.294 local terms energy: -136.904504 where: bonds (distance) C4'-P energy: -22.369 bonds (distance) P-C4' energy: -26.987 flat angles C4'-P-C4' energy: -30.021 flat angles P-C4'-P energy: -21.530 tors. eta vs tors. theta energy: -35.997 Dist. restrs. and SS energy: 7.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -504.555914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.555914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.698083 (E_RNA) where: Base-Base interactions energy: -367.507 where: short stacking energy: -136.717 Base-Backbone interact. energy: 1.125 local terms energy: -139.316521 where: bonds (distance) C4'-P energy: -25.913 bonds (distance) P-C4' energy: -28.639 flat angles C4'-P-C4' energy: -24.650 flat angles P-C4'-P energy: -21.866 tors. eta vs tors. theta energy: -38.249 Dist. restrs. and SS energy: 1.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -480.225768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.225768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.345736 (E_RNA) where: Base-Base interactions energy: -351.513 where: short stacking energy: -131.195 Base-Backbone interact. energy: -0.225 local terms energy: -133.607394 where: bonds (distance) C4'-P energy: -26.441 bonds (distance) P-C4' energy: -24.362 flat angles C4'-P-C4' energy: -25.090 flat angles P-C4'-P energy: -21.198 tors. eta vs tors. theta energy: -36.517 Dist. restrs. and SS energy: 5.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -510.401334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.401334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.209043 (E_RNA) where: Base-Base interactions energy: -373.530 where: short stacking energy: -134.983 Base-Backbone interact. energy: -0.130 local terms energy: -138.816805 where: bonds (distance) C4'-P energy: -24.194 bonds (distance) P-C4' energy: -26.276 flat angles C4'-P-C4' energy: -29.793 flat angles P-C4'-P energy: -19.408 tors. eta vs tors. theta energy: -39.146 Dist. restrs. and SS energy: 1.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.268 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -429.857176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.857176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.272991 (E_RNA) where: Base-Base interactions energy: -302.069 where: short stacking energy: -111.187 Base-Backbone interact. energy: -0.192 local terms energy: -131.012407 where: bonds (distance) C4'-P energy: -26.701 bonds (distance) P-C4' energy: -30.078 flat angles C4'-P-C4' energy: -25.997 flat angles P-C4'-P energy: -22.272 tors. eta vs tors. theta energy: -25.965 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: 8, replica: 1 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -469.834704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.834704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.904534 (E_RNA) where: Base-Base interactions energy: -351.423 where: short stacking energy: -130.452 Base-Backbone interact. energy: -0.125 local terms energy: -127.062069 where: bonds (distance) C4'-P energy: -16.088 bonds (distance) P-C4' energy: -26.443 flat angles C4'-P-C4' energy: -23.025 flat angles P-C4'-P energy: -19.237 tors. eta vs tors. theta energy: -42.269 Dist. restrs. and SS energy: 4.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.705 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -437.029904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.029904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.147148 (E_RNA) where: Base-Base interactions energy: -332.818 where: short stacking energy: -122.665 Base-Backbone interact. energy: -0.404 local terms energy: -112.466760 where: bonds (distance) C4'-P energy: -18.939 bonds (distance) P-C4' energy: -16.349 flat angles C4'-P-C4' energy: -30.141 flat angles P-C4'-P energy: -13.734 tors. eta vs tors. theta energy: -33.305 Dist. restrs. and SS energy: 7.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.542 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -380.759309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.759309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.545960 (E_RNA) where: Base-Base interactions energy: -285.845 where: short stacking energy: -104.336 Base-Backbone interact. energy: -0.542 local terms energy: -110.159002 where: bonds (distance) C4'-P energy: -18.327 bonds (distance) P-C4' energy: -19.720 flat angles C4'-P-C4' energy: -27.526 flat angles P-C4'-P energy: -15.145 tors. eta vs tors. theta energy: -29.440 Dist. restrs. and SS energy: 15.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -527.998847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.998847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.615383 (E_RNA) where: Base-Base interactions energy: -390.253 where: short stacking energy: -140.596 Base-Backbone interact. energy: 0.073 local terms energy: -139.435903 where: bonds (distance) C4'-P energy: -22.079 bonds (distance) P-C4' energy: -29.178 flat angles C4'-P-C4' energy: -31.654 flat angles P-C4'-P energy: -20.682 tors. eta vs tors. theta energy: -35.843 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: 2, replica: 5 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -533.673465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.673465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.746683 (E_RNA) where: Base-Base interactions energy: -396.019 where: short stacking energy: -152.720 Base-Backbone interact. energy: 0.821 local terms energy: -139.549165 where: bonds (distance) C4'-P energy: -21.161 bonds (distance) P-C4' energy: -31.415 flat angles C4'-P-C4' energy: -30.215 flat angles P-C4'-P energy: -19.450 tors. eta vs tors. theta energy: -37.309 Dist. restrs. and SS energy: 1.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -504.035292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.035292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.606034 (E_RNA) where: Base-Base interactions energy: -359.655 where: short stacking energy: -133.321 Base-Backbone interact. energy: -0.004 local terms energy: -144.946768 where: bonds (distance) C4'-P energy: -15.440 bonds (distance) P-C4' energy: -30.578 flat angles C4'-P-C4' energy: -31.699 flat angles P-C4'-P energy: -24.874 tors. eta vs tors. theta energy: -42.355 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -498.989078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.989078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.742823 (E_RNA) where: Base-Base interactions energy: -368.641 where: short stacking energy: -144.005 Base-Backbone interact. energy: -0.587 local terms energy: -136.515598 where: bonds (distance) C4'-P energy: -29.931 bonds (distance) P-C4' energy: -28.253 flat angles C4'-P-C4' energy: -25.128 flat angles P-C4'-P energy: -15.867 tors. eta vs tors. theta energy: -37.335 Dist. restrs. and SS energy: 6.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -518.817883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.817883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.582115 (E_RNA) where: Base-Base interactions energy: -378.808 where: short stacking energy: -134.897 Base-Backbone interact. energy: -0.034 local terms energy: -141.766045 where: bonds (distance) C4'-P energy: -24.847 bonds (distance) P-C4' energy: -21.903 flat angles C4'-P-C4' energy: -31.847 flat angles P-C4'-P energy: -23.517 tors. eta vs tors. theta energy: -39.653 Dist. restrs. and SS energy: 0.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.026 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -460.858453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.858453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.976084 (E_RNA) where: Base-Base interactions energy: -346.314 where: short stacking energy: -131.889 Base-Backbone interact. energy: 0.023 local terms energy: -120.684953 where: bonds (distance) C4'-P energy: -22.565 bonds (distance) P-C4' energy: -24.172 flat angles C4'-P-C4' energy: -25.476 flat angles P-C4'-P energy: -13.058 tors. eta vs tors. theta energy: -35.414 Dist. restrs. and SS energy: 6.118 (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: 1 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -491.285652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.285652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.569230 (E_RNA) where: Base-Base interactions energy: -364.743 where: short stacking energy: -135.440 Base-Backbone interact. energy: -0.343 local terms energy: -133.768057 where: bonds (distance) C4'-P energy: -21.069 bonds (distance) P-C4' energy: -24.734 flat angles C4'-P-C4' energy: -30.533 flat angles P-C4'-P energy: -21.080 tors. eta vs tors. theta energy: -36.353 Dist. restrs. and SS energy: 7.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.284 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -470.788838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.788838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.580762 (E_RNA) where: Base-Base interactions energy: -342.494 where: short stacking energy: -118.146 Base-Backbone interact. energy: 1.714 local terms energy: -131.800958 where: bonds (distance) C4'-P energy: -23.592 bonds (distance) P-C4' energy: -27.800 flat angles C4'-P-C4' energy: -25.614 flat angles P-C4'-P energy: -22.069 tors. eta vs tors. theta energy: -32.726 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: 9, replica: 10 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -386.184177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.184177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.677464 (E_RNA) where: Base-Base interactions energy: -287.563 where: short stacking energy: -106.915 Base-Backbone interact. energy: -0.345 local terms energy: -108.769154 where: bonds (distance) C4'-P energy: -21.229 bonds (distance) P-C4' energy: -25.528 flat angles C4'-P-C4' energy: -22.386 flat angles P-C4'-P energy: -10.277 tors. eta vs tors. theta energy: -29.351 Dist. restrs. and SS energy: 10.493 (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: 6 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -411.796860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.796860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.451057 (E_RNA) where: Base-Base interactions energy: -301.101 where: short stacking energy: -111.951 Base-Backbone interact. energy: 0.638 local terms energy: -121.241665 where: bonds (distance) C4'-P energy: -25.705 bonds (distance) P-C4' energy: -26.479 flat angles C4'-P-C4' energy: -24.073 flat angles P-C4'-P energy: -14.407 tors. eta vs tors. theta energy: -30.578 Dist. restrs. and SS energy: 8.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.253 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -537.982098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.982098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.443779 (E_RNA) where: Base-Base interactions energy: -391.705 where: short stacking energy: -142.276 Base-Backbone interact. energy: -0.099 local terms energy: -148.639417 where: bonds (distance) C4'-P energy: -27.402 bonds (distance) P-C4' energy: -30.328 flat angles C4'-P-C4' energy: -29.170 flat angles P-C4'-P energy: -21.558 tors. eta vs tors. theta energy: -40.182 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: 2, replica: 5 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -527.347710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.347710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.500425 (E_RNA) where: Base-Base interactions energy: -386.213 where: short stacking energy: -142.543 Base-Backbone interact. energy: 2.232 local terms energy: -144.519121 where: bonds (distance) C4'-P energy: -29.032 bonds (distance) P-C4' energy: -31.164 flat angles C4'-P-C4' energy: -27.149 flat angles P-C4'-P energy: -20.938 tors. eta vs tors. theta energy: -36.235 Dist. restrs. and SS energy: 1.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -502.210461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.210461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.099421 (E_RNA) where: Base-Base interactions energy: -355.107 where: short stacking energy: -134.949 Base-Backbone interact. energy: -0.009 local terms energy: -147.983256 where: bonds (distance) C4'-P energy: -28.369 bonds (distance) P-C4' energy: -27.887 flat angles C4'-P-C4' energy: -33.467 flat angles P-C4'-P energy: -19.028 tors. eta vs tors. theta energy: -39.232 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: 4, replica: 3 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -535.574347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.574347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.883801 (E_RNA) where: Base-Base interactions energy: -387.745 where: short stacking energy: -136.107 Base-Backbone interact. energy: -0.691 local terms energy: -148.620411 where: bonds (distance) C4'-P energy: -22.958 bonds (distance) P-C4' energy: -30.085 flat angles C4'-P-C4' energy: -31.227 flat angles P-C4'-P energy: -24.227 tors. eta vs tors. theta energy: -40.122 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.173 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -479.782300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.782300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.172974 (E_RNA) where: Base-Base interactions energy: -356.380 where: short stacking energy: -138.425 Base-Backbone interact. energy: -0.199 local terms energy: -133.593957 where: bonds (distance) C4'-P energy: -22.253 bonds (distance) P-C4' energy: -21.713 flat angles C4'-P-C4' energy: -30.055 flat angles P-C4'-P energy: -21.231 tors. eta vs tors. theta energy: -38.342 Dist. restrs. and SS energy: 10.391 (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: 1 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -497.079324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.079324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.658799 (E_RNA) where: Base-Base interactions energy: -367.328 where: short stacking energy: -131.841 Base-Backbone interact. energy: -0.248 local terms energy: -131.082532 where: bonds (distance) C4'-P energy: -20.505 bonds (distance) P-C4' energy: -27.959 flat angles C4'-P-C4' energy: -21.640 flat angles P-C4'-P energy: -19.227 tors. eta vs tors. theta energy: -41.751 Dist. restrs. and SS energy: 1.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -458.895770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.895770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.523820 (E_RNA) where: Base-Base interactions energy: -339.360 where: short stacking energy: -126.769 Base-Backbone interact. energy: -0.347 local terms energy: -128.816191 where: bonds (distance) C4'-P energy: -27.348 bonds (distance) P-C4' energy: -26.171 flat angles C4'-P-C4' energy: -25.389 flat angles P-C4'-P energy: -16.009 tors. eta vs tors. theta energy: -33.899 Dist. restrs. and SS energy: 9.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -458.102632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.102632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.404103 (E_RNA) where: Base-Base interactions energy: -347.333 where: short stacking energy: -128.636 Base-Backbone interact. energy: -0.339 local terms energy: -115.899358 where: bonds (distance) C4'-P energy: -13.180 bonds (distance) P-C4' energy: -26.171 flat angles C4'-P-C4' energy: -23.722 flat angles P-C4'-P energy: -21.306 tors. eta vs tors. theta energy: -31.521 Dist. restrs. and SS energy: 5.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.168 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -398.570392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.570392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.447219 (E_RNA) where: Base-Base interactions energy: -296.504 where: short stacking energy: -107.922 Base-Backbone interact. energy: 0.053 local terms energy: -117.205316 where: bonds (distance) C4'-P energy: -22.579 bonds (distance) P-C4' energy: -24.335 flat angles C4'-P-C4' energy: -24.776 flat angles P-C4'-P energy: -16.556 tors. eta vs tors. theta energy: -28.958 Dist. restrs. and SS energy: 14.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.209 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -403.107341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.107341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.398636 (E_RNA) where: Base-Base interactions energy: -298.376 where: short stacking energy: -104.894 Base-Backbone interact. energy: -1.086 local terms energy: -112.936509 where: bonds (distance) C4'-P energy: -21.038 bonds (distance) P-C4' energy: -17.274 flat angles C4'-P-C4' energy: -23.202 flat angles P-C4'-P energy: -21.894 tors. eta vs tors. theta energy: -29.529 Dist. restrs. and SS energy: 9.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -539.842121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.842121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.566504 (E_RNA) where: Base-Base interactions energy: -387.330 where: short stacking energy: -149.059 Base-Backbone interact. energy: -0.501 local terms energy: -154.735163 where: bonds (distance) C4'-P energy: -29.050 bonds (distance) P-C4' energy: -30.291 flat angles C4'-P-C4' energy: -32.139 flat angles P-C4'-P energy: -24.552 tors. eta vs tors. theta energy: -38.703 Dist. restrs. and SS energy: 2.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -535.260645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.260645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.850492 (E_RNA) where: Base-Base interactions energy: -398.229 where: short stacking energy: -140.845 Base-Backbone interact. energy: 0.146 local terms energy: -139.767380 where: bonds (distance) C4'-P energy: -30.179 bonds (distance) P-C4' energy: -27.741 flat angles C4'-P-C4' energy: -29.354 flat angles P-C4'-P energy: -13.903 tors. eta vs tors. theta energy: -38.590 Dist. restrs. and SS energy: 2.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -545.495468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.495468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.605482 (E_RNA) where: Base-Base interactions energy: -403.621 where: short stacking energy: -153.469 Base-Backbone interact. energy: -0.454 local terms energy: -142.530638 where: bonds (distance) C4'-P energy: -26.922 bonds (distance) P-C4' energy: -32.739 flat angles C4'-P-C4' energy: -25.610 flat angles P-C4'-P energy: -19.694 tors. eta vs tors. theta energy: -37.567 Dist. restrs. and SS energy: 1.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -497.580172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.580172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.113781 (E_RNA) where: Base-Base interactions energy: -359.433 where: short stacking energy: -138.089 Base-Backbone interact. energy: -0.037 local terms energy: -142.643575 where: bonds (distance) C4'-P energy: -20.900 bonds (distance) P-C4' energy: -26.545 flat angles C4'-P-C4' energy: -35.266 flat angles P-C4'-P energy: -20.141 tors. eta vs tors. theta energy: -39.790 Dist. restrs. and SS energy: 4.534 (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: 1 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -514.561386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.561386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.685146 (E_RNA) where: Base-Base interactions energy: -374.292 where: short stacking energy: -135.072 Base-Backbone interact. energy: -0.081 local terms energy: -141.311840 where: bonds (distance) C4'-P energy: -21.593 bonds (distance) P-C4' energy: -26.364 flat angles C4'-P-C4' energy: -25.754 flat angles P-C4'-P energy: -25.425 tors. eta vs tors. theta energy: -42.176 Dist. restrs. and SS energy: 1.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -474.197518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.197518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.073194 (E_RNA) where: Base-Base interactions energy: -346.022 where: short stacking energy: -133.516 Base-Backbone interact. energy: -0.414 local terms energy: -139.589597 where: bonds (distance) C4'-P energy: -25.515 bonds (distance) P-C4' energy: -32.632 flat angles C4'-P-C4' energy: -26.301 flat angles P-C4'-P energy: -16.546 tors. eta vs tors. theta energy: -38.596 Dist. restrs. and SS energy: 10.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.952 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -460.759937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.759937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.828469 (E_RNA) where: Base-Base interactions energy: -353.501 where: short stacking energy: -118.362 Base-Backbone interact. energy: 3.530 local terms energy: -112.857369 where: bonds (distance) C4'-P energy: -19.865 bonds (distance) P-C4' energy: -23.103 flat angles C4'-P-C4' energy: -26.288 flat angles P-C4'-P energy: -15.042 tors. eta vs tors. theta energy: -28.560 Dist. restrs. and SS energy: 2.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -438.763221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.763221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.982875 (E_RNA) where: Base-Base interactions energy: -332.942 where: short stacking energy: -131.258 Base-Backbone interact. energy: 1.699 local terms energy: -116.739791 where: bonds (distance) C4'-P energy: -15.175 bonds (distance) P-C4' energy: -23.024 flat angles C4'-P-C4' energy: -23.573 flat angles P-C4'-P energy: -21.305 tors. eta vs tors. theta energy: -33.663 Dist. restrs. and SS energy: 9.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -406.606578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.606578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.476573 (E_RNA) where: Base-Base interactions energy: -299.083 where: short stacking energy: -107.924 Base-Backbone interact. energy: 3.413 local terms energy: -119.806407 where: bonds (distance) C4'-P energy: -20.538 bonds (distance) P-C4' energy: -26.670 flat angles C4'-P-C4' energy: -28.315 flat angles P-C4'-P energy: -14.871 tors. eta vs tors. theta energy: -29.412 Dist. restrs. and SS energy: 8.870 (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: 20 Temperature: 1.350000 Total energy: -386.116762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.116762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.905752 (E_RNA) where: Base-Base interactions energy: -288.045 where: short stacking energy: -114.817 Base-Backbone interact. energy: -0.692 local terms energy: -111.168729 where: bonds (distance) C4'-P energy: -18.942 bonds (distance) P-C4' energy: -15.567 flat angles C4'-P-C4' energy: -29.021 flat angles P-C4'-P energy: -20.504 tors. eta vs tors. theta energy: -27.135 Dist. restrs. and SS energy: 13.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -547.157442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.157442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.187508 (E_RNA) where: Base-Base interactions energy: -395.180 where: short stacking energy: -147.599 Base-Backbone interact. energy: -0.425 local terms energy: -153.583124 where: bonds (distance) C4'-P energy: -27.769 bonds (distance) P-C4' energy: -29.338 flat angles C4'-P-C4' energy: -34.145 flat angles P-C4'-P energy: -23.316 tors. eta vs tors. theta energy: -39.015 Dist. restrs. and SS energy: 2.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -556.907871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.907871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.934907 (E_RNA) where: Base-Base interactions energy: -400.767 where: short stacking energy: -145.544 Base-Backbone interact. energy: -0.852 local terms energy: -156.315170 where: bonds (distance) C4'-P energy: -24.265 bonds (distance) P-C4' energy: -30.996 flat angles C4'-P-C4' energy: -34.430 flat angles P-C4'-P energy: -24.682 tors. eta vs tors. theta energy: -41.942 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: 3, replica: 8 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -522.360453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.360453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.626945 (E_RNA) where: Base-Base interactions energy: -381.919 where: short stacking energy: -135.013 Base-Backbone interact. energy: -0.212 local terms energy: -141.496673 where: bonds (distance) C4'-P energy: -25.489 bonds (distance) P-C4' energy: -24.625 flat angles C4'-P-C4' energy: -29.743 flat angles P-C4'-P energy: -24.034 tors. eta vs tors. theta energy: -37.606 Dist. restrs. and SS energy: 1.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -551.100786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.100786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.392509 (E_RNA) where: Base-Base interactions energy: -401.364 where: short stacking energy: -152.006 Base-Backbone interact. energy: -0.052 local terms energy: -152.976265 where: bonds (distance) C4'-P energy: -26.757 bonds (distance) P-C4' energy: -30.683 flat angles C4'-P-C4' energy: -31.394 flat angles P-C4'-P energy: -19.938 tors. eta vs tors. theta energy: -44.205 Dist. restrs. and SS energy: 3.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -497.724290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.724290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.644698 (E_RNA) where: Base-Base interactions energy: -355.196 where: short stacking energy: -126.899 Base-Backbone interact. energy: -0.028 local terms energy: -144.419745 where: bonds (distance) C4'-P energy: -31.713 bonds (distance) P-C4' energy: -23.615 flat angles C4'-P-C4' energy: -27.860 flat angles P-C4'-P energy: -21.062 tors. eta vs tors. theta energy: -40.169 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: 4 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -470.954951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.954951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.934143 (E_RNA) where: Base-Base interactions energy: -344.093 where: short stacking energy: -130.432 Base-Backbone interact. energy: -0.718 local terms energy: -135.734316 where: bonds (distance) C4'-P energy: -21.897 bonds (distance) P-C4' energy: -27.867 flat angles C4'-P-C4' energy: -27.601 flat angles P-C4'-P energy: -22.545 tors. eta vs tors. theta energy: -35.824 Dist. restrs. and SS energy: 6.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.612 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -457.857101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.857101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.571435 (E_RNA) where: Base-Base interactions energy: -338.000 where: short stacking energy: -115.039 Base-Backbone interact. energy: 0.085 local terms energy: -125.655947 where: bonds (distance) C4'-P energy: -25.593 bonds (distance) P-C4' energy: -23.881 flat angles C4'-P-C4' energy: -30.184 flat angles P-C4'-P energy: -17.243 tors. eta vs tors. theta energy: -28.754 Dist. restrs. and SS energy: 5.714 (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: 6 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -444.521993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.521993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.099615 (E_RNA) where: Base-Base interactions energy: -332.325 where: short stacking energy: -128.438 Base-Backbone interact. energy: 2.028 local terms energy: -120.149119 where: bonds (distance) C4'-P energy: -13.659 bonds (distance) P-C4' energy: -30.878 flat angles C4'-P-C4' energy: -21.590 flat angles P-C4'-P energy: -17.950 tors. eta vs tors. theta energy: -36.072 Dist. restrs. and SS energy: 5.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.346 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -425.922695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.922695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.443993 (E_RNA) where: Base-Base interactions energy: -302.059 where: short stacking energy: -107.364 Base-Backbone interact. energy: -0.523 local terms energy: -132.862131 where: bonds (distance) C4'-P energy: -23.382 bonds (distance) P-C4' energy: -28.750 flat angles C4'-P-C4' energy: -29.527 flat angles P-C4'-P energy: -20.041 tors. eta vs tors. theta energy: -31.162 Dist. restrs. and SS energy: 9.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -401.259163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.259163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.192798 (E_RNA) where: Base-Base interactions energy: -293.762 where: short stacking energy: -111.112 Base-Backbone interact. energy: 1.200 local terms energy: -126.630747 where: bonds (distance) C4'-P energy: -29.816 bonds (distance) P-C4' energy: -27.956 flat angles C4'-P-C4' energy: -22.090 flat angles P-C4'-P energy: -11.422 tors. eta vs tors. theta energy: -35.347 Dist. restrs. and SS energy: 17.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -541.407069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.407069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.671597 (E_RNA) where: Base-Base interactions energy: -395.727 where: short stacking energy: -150.692 Base-Backbone interact. energy: -1.689 local terms energy: -145.255378 where: bonds (distance) C4'-P energy: -25.131 bonds (distance) P-C4' energy: -29.087 flat angles C4'-P-C4' energy: -30.630 flat angles P-C4'-P energy: -21.854 tors. eta vs tors. theta energy: -38.554 Dist. restrs. and SS energy: 1.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -558.715116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.715116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.335338 (E_RNA) where: Base-Base interactions energy: -403.481 where: short stacking energy: -152.906 Base-Backbone interact. energy: -0.202 local terms energy: -155.652369 where: bonds (distance) C4'-P energy: -28.019 bonds (distance) P-C4' energy: -26.634 flat angles C4'-P-C4' energy: -33.040 flat angles P-C4'-P energy: -25.303 tors. eta vs tors. theta energy: -42.656 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -549.629019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.629019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.444147 (E_RNA) where: Base-Base interactions energy: -397.467 where: short stacking energy: -152.963 Base-Backbone interact. energy: -0.090 local terms energy: -154.887113 where: bonds (distance) C4'-P energy: -26.525 bonds (distance) P-C4' energy: -24.957 flat angles C4'-P-C4' energy: -30.820 flat angles P-C4'-P energy: -25.066 tors. eta vs tors. theta energy: -47.519 Dist. restrs. and SS energy: 2.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -517.318325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.318325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.297209 (E_RNA) where: Base-Base interactions energy: -381.025 where: short stacking energy: -136.988 Base-Backbone interact. energy: -0.561 local terms energy: -136.711262 where: bonds (distance) C4'-P energy: -19.404 bonds (distance) P-C4' energy: -29.938 flat angles C4'-P-C4' energy: -29.185 flat angles P-C4'-P energy: -22.175 tors. eta vs tors. theta energy: -36.010 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: 5, replica: 9 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -484.443132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.443132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.726867 (E_RNA) where: Base-Base interactions energy: -353.763 where: short stacking energy: -136.868 Base-Backbone interact. energy: -0.194 local terms energy: -133.769894 where: bonds (distance) C4'-P energy: -24.623 bonds (distance) P-C4' energy: -29.108 flat angles C4'-P-C4' energy: -26.883 flat angles P-C4'-P energy: -16.618 tors. eta vs tors. theta energy: -36.538 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: 6, replica: 4 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -460.294770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.294770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.150497 (E_RNA) where: Base-Base interactions energy: -338.222 where: short stacking energy: -121.644 Base-Backbone interact. energy: 0.004 local terms energy: -133.932186 where: bonds (distance) C4'-P energy: -23.778 bonds (distance) P-C4' energy: -30.643 flat angles C4'-P-C4' energy: -24.682 flat angles P-C4'-P energy: -18.617 tors. eta vs tors. theta energy: -36.213 Dist. restrs. and SS energy: 11.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -438.390527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.390527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.664878 (E_RNA) where: Base-Base interactions energy: -334.203 where: short stacking energy: -115.558 Base-Backbone interact. energy: 2.459 local terms energy: -112.920579 where: bonds (distance) C4'-P energy: -14.932 bonds (distance) P-C4' energy: -29.062 flat angles C4'-P-C4' energy: -22.152 flat angles P-C4'-P energy: -14.927 tors. eta vs tors. theta energy: -31.848 Dist. restrs. and SS energy: 6.274 (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: 7 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -465.818031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.818031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.818782 (E_RNA) where: Base-Base interactions energy: -338.051 where: short stacking energy: -120.159 Base-Backbone interact. energy: 1.855 local terms energy: -132.622499 where: bonds (distance) C4'-P energy: -20.084 bonds (distance) P-C4' energy: -30.432 flat angles C4'-P-C4' energy: -28.746 flat angles P-C4'-P energy: -20.987 tors. eta vs tors. theta energy: -32.374 Dist. restrs. and SS energy: 3.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -414.544343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.544343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.478971 (E_RNA) where: Base-Base interactions energy: -313.797 where: short stacking energy: -116.012 Base-Backbone interact. energy: -0.690 local terms energy: -107.992607 where: bonds (distance) C4'-P energy: -18.730 bonds (distance) P-C4' energy: -18.915 flat angles C4'-P-C4' energy: -27.224 flat angles P-C4'-P energy: -10.127 tors. eta vs tors. theta energy: -32.997 Dist. restrs. and SS energy: 7.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -385.720800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.720800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.298409 (E_RNA) where: Base-Base interactions energy: -278.402 where: short stacking energy: -107.214 Base-Backbone interact. energy: -0.710 local terms energy: -122.187082 where: bonds (distance) C4'-P energy: -30.283 bonds (distance) P-C4' energy: -25.385 flat angles C4'-P-C4' energy: -21.368 flat angles P-C4'-P energy: -16.419 tors. eta vs tors. theta energy: -28.732 Dist. restrs. and SS energy: 15.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -545.084725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.084725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.458555 (E_RNA) where: Base-Base interactions energy: -398.387 where: short stacking energy: -148.353 Base-Backbone interact. energy: -0.750 local terms energy: -147.321703 where: bonds (distance) C4'-P energy: -26.289 bonds (distance) P-C4' energy: -29.095 flat angles C4'-P-C4' energy: -30.507 flat angles P-C4'-P energy: -20.409 tors. eta vs tors. theta energy: -41.021 Dist. restrs. and SS energy: 1.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -566.818121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.818121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.309690 (E_RNA) where: Base-Base interactions energy: -413.075 where: short stacking energy: -158.050 Base-Backbone interact. energy: -0.165 local terms energy: -154.069698 where: bonds (distance) C4'-P energy: -26.471 bonds (distance) P-C4' energy: -26.913 flat angles C4'-P-C4' energy: -32.988 flat angles P-C4'-P energy: -24.312 tors. eta vs tors. theta energy: -43.386 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -539.578085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.578085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.106812 (E_RNA) where: Base-Base interactions energy: -397.741 where: short stacking energy: -144.869 Base-Backbone interact. energy: -0.085 local terms energy: -143.280650 where: bonds (distance) C4'-P energy: -25.738 bonds (distance) P-C4' energy: -25.552 flat angles C4'-P-C4' energy: -27.572 flat angles P-C4'-P energy: -24.322 tors. eta vs tors. theta energy: -40.097 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: 4, replica: 8 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -512.645121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.645121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.984115 (E_RNA) where: Base-Base interactions energy: -370.776 where: short stacking energy: -133.799 Base-Backbone interact. energy: -0.221 local terms energy: -141.987190 where: bonds (distance) C4'-P energy: -25.092 bonds (distance) P-C4' energy: -29.409 flat angles C4'-P-C4' energy: -31.354 flat angles P-C4'-P energy: -22.158 tors. eta vs tors. theta energy: -33.974 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -488.251309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.251309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.751178 (E_RNA) where: Base-Base interactions energy: -364.381 where: short stacking energy: -135.866 Base-Backbone interact. energy: 0.796 local terms energy: -128.166410 where: bonds (distance) C4'-P energy: -28.388 bonds (distance) P-C4' energy: -23.228 flat angles C4'-P-C4' energy: -21.006 flat angles P-C4'-P energy: -21.191 tors. eta vs tors. theta energy: -34.354 Dist. restrs. and SS energy: 3.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -478.851967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.851967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.626137 (E_RNA) where: Base-Base interactions energy: -358.241 where: short stacking energy: -131.208 Base-Backbone interact. energy: -0.133 local terms energy: -130.755652 where: bonds (distance) C4'-P energy: -25.121 bonds (distance) P-C4' energy: -20.005 flat angles C4'-P-C4' energy: -27.343 flat angles P-C4'-P energy: -22.661 tors. eta vs tors. theta energy: -35.625 Dist. restrs. and SS energy: 7.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.504 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -442.033680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.033680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.407961 (E_RNA) where: Base-Base interactions energy: -333.699 where: short stacking energy: -127.717 Base-Backbone interact. energy: 6.870 local terms energy: -123.578225 where: bonds (distance) C4'-P energy: -18.058 bonds (distance) P-C4' energy: -23.820 flat angles C4'-P-C4' energy: -26.441 flat angles P-C4'-P energy: -21.972 tors. eta vs tors. theta energy: -33.288 Dist. restrs. and SS energy: 8.374 (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: 7 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -456.525630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.525630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.334497 (E_RNA) where: Base-Base interactions energy: -337.293 where: short stacking energy: -114.245 Base-Backbone interact. energy: 4.682 local terms energy: -125.951243 where: bonds (distance) C4'-P energy: -24.238 bonds (distance) P-C4' energy: -29.578 flat angles C4'-P-C4' energy: -24.747 flat angles P-C4'-P energy: -15.260 tors. eta vs tors. theta energy: -32.128 Dist. restrs. and SS energy: 0.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.227 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -409.250373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.250373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.043764 (E_RNA) where: Base-Base interactions energy: -319.165 where: short stacking energy: -114.486 Base-Backbone interact. energy: -0.835 local terms energy: -99.044101 where: bonds (distance) C4'-P energy: -18.335 bonds (distance) P-C4' energy: -22.726 flat angles C4'-P-C4' energy: -16.467 flat angles P-C4'-P energy: -12.353 tors. eta vs tors. theta energy: -29.164 Dist. restrs. and SS energy: 9.793 (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: 2 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -398.492099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.492099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.364609 (E_RNA) where: Base-Base interactions energy: -304.184 where: short stacking energy: -113.266 Base-Backbone interact. energy: -1.099 local terms energy: -100.081896 where: bonds (distance) C4'-P energy: -15.710 bonds (distance) P-C4' energy: -14.262 flat angles C4'-P-C4' energy: -26.546 flat angles P-C4'-P energy: -11.051 tors. eta vs tors. theta energy: -32.513 Dist. restrs. and SS energy: 6.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -574.165210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.165210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.223430 (E_RNA) where: Base-Base interactions energy: -416.137 where: short stacking energy: -154.351 Base-Backbone interact. energy: -0.035 local terms energy: -158.051382 where: bonds (distance) C4'-P energy: -28.060 bonds (distance) P-C4' energy: -32.350 flat angles C4'-P-C4' energy: -32.570 flat angles P-C4'-P energy: -20.245 tors. eta vs tors. theta energy: -44.825 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -536.302165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.302165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.885045 (E_RNA) where: Base-Base interactions energy: -391.764 where: short stacking energy: -145.827 Base-Backbone interact. energy: -0.363 local terms energy: -145.758156 where: bonds (distance) C4'-P energy: -29.712 bonds (distance) P-C4' energy: -22.771 flat angles C4'-P-C4' energy: -31.467 flat angles P-C4'-P energy: -22.408 tors. eta vs tors. theta energy: -39.400 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: 3, replica: 3 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -548.937819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.937819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.298440 (E_RNA) where: Base-Base interactions energy: -389.466 where: short stacking energy: -141.344 Base-Backbone interact. energy: -0.339 local terms energy: -159.492765 where: bonds (distance) C4'-P energy: -31.603 bonds (distance) P-C4' energy: -29.388 flat angles C4'-P-C4' energy: -30.233 flat angles P-C4'-P energy: -24.417 tors. eta vs tors. theta energy: -43.853 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -515.086655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.086655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.656869 (E_RNA) where: Base-Base interactions energy: -375.557 where: short stacking energy: -132.691 Base-Backbone interact. energy: 0.543 local terms energy: -141.643080 where: bonds (distance) C4'-P energy: -21.028 bonds (distance) P-C4' energy: -27.648 flat angles C4'-P-C4' energy: -32.762 flat angles P-C4'-P energy: -21.979 tors. eta vs tors. theta energy: -38.226 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: 5, replica: 4 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -482.629849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.629849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.829334 (E_RNA) where: Base-Base interactions energy: -359.803 where: short stacking energy: -134.362 Base-Backbone interact. energy: 2.696 local terms energy: -129.722175 where: bonds (distance) C4'-P energy: -25.681 bonds (distance) P-C4' energy: -27.505 flat angles C4'-P-C4' energy: -27.277 flat angles P-C4'-P energy: -15.270 tors. eta vs tors. theta energy: -33.989 Dist. restrs. and SS energy: 4.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -490.711955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.711955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.876131 (E_RNA) where: Base-Base interactions energy: -361.052 where: short stacking energy: -138.855 Base-Backbone interact. energy: -0.137 local terms energy: -132.687187 where: bonds (distance) C4'-P energy: -19.352 bonds (distance) P-C4' energy: -28.560 flat angles C4'-P-C4' energy: -25.963 flat angles P-C4'-P energy: -20.825 tors. eta vs tors. theta energy: -37.988 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: 7, replica: 7 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -447.561979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.561979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.181773 (E_RNA) where: Base-Base interactions energy: -322.166 where: short stacking energy: -111.220 Base-Backbone interact. energy: -0.941 local terms energy: -127.704689 where: bonds (distance) C4'-P energy: -28.222 bonds (distance) P-C4' energy: -24.107 flat angles C4'-P-C4' energy: -26.118 flat angles P-C4'-P energy: -18.071 tors. eta vs tors. theta energy: -31.186 Dist. restrs. and SS energy: 1.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.630 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -437.804971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.804971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.097448 (E_RNA) where: Base-Base interactions energy: -315.915 where: short stacking energy: -116.609 Base-Backbone interact. energy: 0.154 local terms energy: -132.335570 where: bonds (distance) C4'-P energy: -19.068 bonds (distance) P-C4' energy: -27.984 flat angles C4'-P-C4' energy: -28.022 flat angles P-C4'-P energy: -20.855 tors. eta vs tors. theta energy: -36.406 Dist. restrs. and SS energy: 10.292 (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: 24 Temperature: 1.300000 Total energy: -408.564913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.564913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.510303 (E_RNA) where: Base-Base interactions energy: -299.406 where: short stacking energy: -123.843 Base-Backbone interact. energy: -0.685 local terms energy: -118.419040 where: bonds (distance) C4'-P energy: -21.554 bonds (distance) P-C4' energy: -23.550 flat angles C4'-P-C4' energy: -22.149 flat angles P-C4'-P energy: -17.288 tors. eta vs tors. theta energy: -33.878 Dist. restrs. and SS energy: 9.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -420.575917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.575917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.757611 (E_RNA) where: Base-Base interactions energy: -310.913 where: short stacking energy: -120.906 Base-Backbone interact. energy: 5.903 local terms energy: -127.748042 where: bonds (distance) C4'-P energy: -25.000 bonds (distance) P-C4' energy: -24.020 flat angles C4'-P-C4' energy: -23.120 flat angles P-C4'-P energy: -18.695 tors. eta vs tors. theta energy: -36.913 Dist. restrs. and SS energy: 12.182 (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: 1 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -571.264315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.264315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.441372 (E_RNA) where: Base-Base interactions energy: -418.135 where: short stacking energy: -156.657 Base-Backbone interact. energy: -0.304 local terms energy: -153.002385 where: bonds (distance) C4'-P energy: -30.053 bonds (distance) P-C4' energy: -29.253 flat angles C4'-P-C4' energy: -30.168 flat angles P-C4'-P energy: -19.628 tors. eta vs tors. theta energy: -43.901 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -555.289929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.289929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.054789 (E_RNA) where: Base-Base interactions energy: -401.043 where: short stacking energy: -146.861 Base-Backbone interact. energy: 0.453 local terms energy: -155.465104 where: bonds (distance) C4'-P energy: -25.321 bonds (distance) P-C4' energy: -29.780 flat angles C4'-P-C4' energy: -31.061 flat angles P-C4'-P energy: -27.572 tors. eta vs tors. theta energy: -41.732 Dist. restrs. and SS energy: 0.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -528.762330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.762330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.760409 (E_RNA) where: Base-Base interactions energy: -385.921 where: short stacking energy: -138.369 Base-Backbone interact. energy: -0.161 local terms energy: -143.678526 where: bonds (distance) C4'-P energy: -28.494 bonds (distance) P-C4' energy: -28.124 flat angles C4'-P-C4' energy: -26.994 flat angles P-C4'-P energy: -23.406 tors. eta vs tors. theta energy: -36.661 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: 4, replica: 8 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -515.242948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.242948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.656806 (E_RNA) where: Base-Base interactions energy: -371.539 where: short stacking energy: -133.794 Base-Backbone interact. energy: -1.765 local terms energy: -143.352565 where: bonds (distance) C4'-P energy: -24.326 bonds (distance) P-C4' energy: -30.140 flat angles C4'-P-C4' energy: -28.653 flat angles P-C4'-P energy: -22.995 tors. eta vs tors. theta energy: -37.238 Dist. restrs. and SS energy: 1.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -487.749508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.749508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.400688 (E_RNA) where: Base-Base interactions energy: -349.824 where: short stacking energy: -134.839 Base-Backbone interact. energy: 1.287 local terms energy: -143.132525 where: bonds (distance) C4'-P energy: -26.848 bonds (distance) P-C4' energy: -28.348 flat angles C4'-P-C4' energy: -30.626 flat angles P-C4'-P energy: -19.224 tors. eta vs tors. theta energy: -38.087 Dist. restrs. and SS energy: 3.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.268 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -485.751871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.751871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.373446 (E_RNA) where: Base-Base interactions energy: -354.429 where: short stacking energy: -128.422 Base-Backbone interact. energy: 0.630 local terms energy: -135.574887 where: bonds (distance) C4'-P energy: -24.554 bonds (distance) P-C4' energy: -30.093 flat angles C4'-P-C4' energy: -26.837 flat angles P-C4'-P energy: -14.885 tors. eta vs tors. theta energy: -39.206 Dist. restrs. and SS energy: 3.622 (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: 25 Temperature: 1.200000 Total energy: -452.294564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.294564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.730402 (E_RNA) where: Base-Base interactions energy: -355.074 where: short stacking energy: -117.365 Base-Backbone interact. energy: 2.150 local terms energy: -99.878957 where: bonds (distance) C4'-P energy: -11.430 bonds (distance) P-C4' energy: -17.902 flat angles C4'-P-C4' energy: -20.351 flat angles P-C4'-P energy: -19.994 tors. eta vs tors. theta energy: -30.202 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.073 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -445.609668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.609668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.798296 (E_RNA) where: Base-Base interactions energy: -325.013 where: short stacking energy: -111.594 Base-Backbone interact. energy: -0.453 local terms energy: -123.468854 where: bonds (distance) C4'-P energy: -24.796 bonds (distance) P-C4' energy: -19.643 flat angles C4'-P-C4' energy: -29.376 flat angles P-C4'-P energy: -19.547 tors. eta vs tors. theta energy: -30.106 Dist. restrs. and SS energy: 3.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.137 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -437.342229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.342229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.033420 (E_RNA) where: Base-Base interactions energy: -311.643 where: short stacking energy: -106.086 Base-Backbone interact. energy: -0.585 local terms energy: -128.805483 where: bonds (distance) C4'-P energy: -29.158 bonds (distance) P-C4' energy: -27.526 flat angles C4'-P-C4' energy: -22.860 flat angles P-C4'-P energy: -18.006 tors. eta vs tors. theta energy: -31.256 Dist. restrs. and SS energy: 3.691 (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: 2 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -412.299898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.299898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.424280 (E_RNA) where: Base-Base interactions energy: -310.725 where: short stacking energy: -115.074 Base-Backbone interact. energy: 2.002 local terms energy: -115.701718 where: bonds (distance) C4'-P energy: -21.871 bonds (distance) P-C4' energy: -15.922 flat angles C4'-P-C4' energy: -28.195 flat angles P-C4'-P energy: -14.272 tors. eta vs tors. theta energy: -35.441 Dist. restrs. and SS energy: 12.124 (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: 3 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -566.102759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.102759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.327799 (E_RNA) where: Base-Base interactions energy: -415.362 where: short stacking energy: -150.862 Base-Backbone interact. energy: -0.486 local terms energy: -150.479817 where: bonds (distance) C4'-P energy: -29.277 bonds (distance) P-C4' energy: -26.046 flat angles C4'-P-C4' energy: -32.356 flat angles P-C4'-P energy: -21.786 tors. eta vs tors. theta energy: -41.014 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -572.509283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.509283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.826299 (E_RNA) where: Base-Base interactions energy: -417.824 where: short stacking energy: -156.984 Base-Backbone interact. energy: -0.700 local terms energy: -154.302872 where: bonds (distance) C4'-P energy: -29.187 bonds (distance) P-C4' energy: -27.238 flat angles C4'-P-C4' energy: -30.337 flat angles P-C4'-P energy: -21.266 tors. eta vs tors. theta energy: -46.275 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -524.176602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.176602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.332295 (E_RNA) where: Base-Base interactions energy: -384.314 where: short stacking energy: -138.813 Base-Backbone interact. energy: 2.134 local terms energy: -142.152179 where: bonds (distance) C4'-P energy: -20.614 bonds (distance) P-C4' energy: -32.283 flat angles C4'-P-C4' energy: -28.026 flat angles P-C4'-P energy: -23.534 tors. eta vs tors. theta energy: -37.696 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: 5 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -522.775514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.775514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.080389 (E_RNA) where: Base-Base interactions energy: -388.216 where: short stacking energy: -137.066 Base-Backbone interact. energy: -0.049 local terms energy: -134.816084 where: bonds (distance) C4'-P energy: -24.178 bonds (distance) P-C4' energy: -25.603 flat angles C4'-P-C4' energy: -31.385 flat angles P-C4'-P energy: -18.987 tors. eta vs tors. theta energy: -34.662 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -473.906697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.906697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.600144 (E_RNA) where: Base-Base interactions energy: -342.819 where: short stacking energy: -124.453 Base-Backbone interact. energy: 2.302 local terms energy: -137.083156 where: bonds (distance) C4'-P energy: -27.232 bonds (distance) P-C4' energy: -31.140 flat angles C4'-P-C4' energy: -26.322 flat angles P-C4'-P energy: -15.387 tors. eta vs tors. theta energy: -37.003 Dist. restrs. and SS energy: 3.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -502.877615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.877615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.242906 (E_RNA) where: Base-Base interactions energy: -369.879 where: short stacking energy: -143.168 Base-Backbone interact. energy: 0.844 local terms energy: -136.208253 where: bonds (distance) C4'-P energy: -21.567 bonds (distance) P-C4' energy: -31.027 flat angles C4'-P-C4' energy: -28.047 flat angles P-C4'-P energy: -19.538 tors. eta vs tors. theta energy: -36.029 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: 7, replica: 6 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -459.405953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.405953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.031565 (E_RNA) where: Base-Base interactions energy: -338.518 where: short stacking energy: -123.285 Base-Backbone interact. energy: -0.669 local terms energy: -125.844510 where: bonds (distance) C4'-P energy: -23.473 bonds (distance) P-C4' energy: -23.235 flat angles C4'-P-C4' energy: -28.389 flat angles P-C4'-P energy: -17.559 tors. eta vs tors. theta energy: -33.189 Dist. restrs. and SS energy: 5.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -445.771048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.771048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.581760 (E_RNA) where: Base-Base interactions energy: -333.726 where: short stacking energy: -116.785 Base-Backbone interact. energy: 2.402 local terms energy: -118.891714 where: bonds (distance) C4'-P energy: -17.855 bonds (distance) P-C4' energy: -24.043 flat angles C4'-P-C4' energy: -30.091 flat angles P-C4'-P energy: -18.474 tors. eta vs tors. theta energy: -28.428 Dist. restrs. and SS energy: 3.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.634 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -462.035776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.035776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.770495 (E_RNA) where: Base-Base interactions energy: -341.470 where: short stacking energy: -125.557 Base-Backbone interact. energy: -0.484 local terms energy: -133.817248 where: bonds (distance) C4'-P energy: -27.077 bonds (distance) P-C4' energy: -24.703 flat angles C4'-P-C4' energy: -29.481 flat angles P-C4'-P energy: -14.862 tors. eta vs tors. theta energy: -37.693 Dist. restrs. and SS energy: 13.735 (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: 2 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -425.220551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.220551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.524461 (E_RNA) where: Base-Base interactions energy: -321.795 where: short stacking energy: -120.930 Base-Backbone interact. energy: 0.399 local terms energy: -111.128772 where: bonds (distance) C4'-P energy: -18.887 bonds (distance) P-C4' energy: -24.397 flat angles C4'-P-C4' energy: -24.442 flat angles P-C4'-P energy: -10.467 tors. eta vs tors. theta energy: -32.935 Dist. restrs. and SS energy: 7.304 (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: 3 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -557.693650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.693650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.330290 (E_RNA) where: Base-Base interactions energy: -402.975 where: short stacking energy: -146.498 Base-Backbone interact. energy: -1.625 local terms energy: -153.730174 where: bonds (distance) C4'-P energy: -27.055 bonds (distance) P-C4' energy: -24.273 flat angles C4'-P-C4' energy: -33.107 flat angles P-C4'-P energy: -26.653 tors. eta vs tors. theta energy: -42.642 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -569.224317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.224317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.293558 (E_RNA) where: Base-Base interactions energy: -414.953 where: short stacking energy: -155.035 Base-Backbone interact. energy: -0.279 local terms energy: -154.061739 where: bonds (distance) C4'-P energy: -28.952 bonds (distance) P-C4' energy: -31.478 flat angles C4'-P-C4' energy: -28.198 flat angles P-C4'-P energy: -19.263 tors. eta vs tors. theta energy: -46.171 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -524.164819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.164819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.039856 (E_RNA) where: Base-Base interactions energy: -383.060 where: short stacking energy: -138.416 Base-Backbone interact. energy: -0.871 local terms energy: -141.108014 where: bonds (distance) C4'-P energy: -25.787 bonds (distance) P-C4' energy: -25.718 flat angles C4'-P-C4' energy: -29.622 flat angles P-C4'-P energy: -22.611 tors. eta vs tors. theta energy: -37.370 Dist. restrs. and SS energy: 0.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -533.180789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.180789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.105075 (E_RNA) where: Base-Base interactions energy: -386.861 where: short stacking energy: -143.958 Base-Backbone interact. energy: 0.187 local terms energy: -147.430919 where: bonds (distance) C4'-P energy: -27.477 bonds (distance) P-C4' energy: -26.023 flat angles C4'-P-C4' energy: -32.985 flat angles P-C4'-P energy: -20.874 tors. eta vs tors. theta energy: -40.072 Dist. restrs. and SS energy: 0.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -491.722883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.722883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.755952 (E_RNA) where: Base-Base interactions energy: -363.489 where: short stacking energy: -139.618 Base-Backbone interact. energy: 4.155 local terms energy: -137.422302 where: bonds (distance) C4'-P energy: -21.588 bonds (distance) P-C4' energy: -30.766 flat angles C4'-P-C4' energy: -26.330 flat angles P-C4'-P energy: -17.055 tors. eta vs tors. theta energy: -41.683 Dist. restrs. and SS energy: 5.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -497.247657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.247657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.403694 (E_RNA) where: Base-Base interactions energy: -358.625 where: short stacking energy: -131.740 Base-Backbone interact. energy: 1.372 local terms energy: -142.150127 where: bonds (distance) C4'-P energy: -26.628 bonds (distance) P-C4' energy: -25.863 flat angles C4'-P-C4' energy: -32.140 flat angles P-C4'-P energy: -19.414 tors. eta vs tors. theta energy: -38.104 Dist. restrs. and SS energy: 2.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -437.381505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.381505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.731034 (E_RNA) where: Base-Base interactions energy: -326.281 where: short stacking energy: -124.734 Base-Backbone interact. energy: -0.370 local terms energy: -117.080541 where: bonds (distance) C4'-P energy: -22.420 bonds (distance) P-C4' energy: -19.680 flat angles C4'-P-C4' energy: -27.262 flat angles P-C4'-P energy: -14.760 tors. eta vs tors. theta energy: -32.958 Dist. restrs. and SS energy: 6.350 (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: 10 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -511.273052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.273052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.215394 (E_RNA) where: Base-Base interactions energy: -372.547 where: short stacking energy: -142.067 Base-Backbone interact. energy: -0.206 local terms energy: -139.462682 where: bonds (distance) C4'-P energy: -23.024 bonds (distance) P-C4' energy: -33.860 flat angles C4'-P-C4' energy: -25.496 flat angles P-C4'-P energy: -15.484 tors. eta vs tors. theta energy: -41.598 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: 9, replica: 7 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -423.387962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.387962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.744755 (E_RNA) where: Base-Base interactions energy: -316.516 where: short stacking energy: -120.908 Base-Backbone interact. energy: 1.591 local terms energy: -121.860933 where: bonds (distance) C4'-P energy: -23.005 bonds (distance) P-C4' energy: -25.675 flat angles C4'-P-C4' energy: -22.201 flat angles P-C4'-P energy: -16.796 tors. eta vs tors. theta energy: -34.184 Dist. restrs. and SS energy: 9.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.041 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -446.438804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.438804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.843545 (E_RNA) where: Base-Base interactions energy: -327.306 where: short stacking energy: -119.145 Base-Backbone interact. energy: -0.215 local terms energy: -123.322750 where: bonds (distance) C4'-P energy: -22.638 bonds (distance) P-C4' energy: -21.146 flat angles C4'-P-C4' energy: -28.013 flat angles P-C4'-P energy: -10.376 tors. eta vs tors. theta energy: -41.150 Dist. restrs. and SS energy: 4.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -563.044248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.044248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.258228 (E_RNA) where: Base-Base interactions energy: -407.356 where: short stacking energy: -146.899 Base-Backbone interact. energy: 0.877 local terms energy: -156.779482 where: bonds (distance) C4'-P energy: -28.277 bonds (distance) P-C4' energy: -30.850 flat angles C4'-P-C4' energy: -32.374 flat angles P-C4'-P energy: -23.323 tors. eta vs tors. theta energy: -41.955 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -567.591276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.591276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.973371 (E_RNA) where: Base-Base interactions energy: -414.641 where: short stacking energy: -159.943 Base-Backbone interact. energy: -0.195 local terms energy: -153.137253 where: bonds (distance) C4'-P energy: -29.517 bonds (distance) P-C4' energy: -27.251 flat angles C4'-P-C4' energy: -27.179 flat angles P-C4'-P energy: -23.691 tors. eta vs tors. theta energy: -45.499 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -528.725329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.725329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.527888 (E_RNA) where: Base-Base interactions energy: -379.671 where: short stacking energy: -143.214 Base-Backbone interact. energy: -0.963 local terms energy: -149.893852 where: bonds (distance) C4'-P energy: -26.400 bonds (distance) P-C4' energy: -32.050 flat angles C4'-P-C4' energy: -29.815 flat angles P-C4'-P energy: -23.423 tors. eta vs tors. theta energy: -38.206 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: 4, replica: 8 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -530.096471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.096471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.595575 (E_RNA) where: Base-Base interactions energy: -386.857 where: short stacking energy: -142.773 Base-Backbone interact. energy: -0.231 local terms energy: -143.507489 where: bonds (distance) C4'-P energy: -25.233 bonds (distance) P-C4' energy: -28.226 flat angles C4'-P-C4' energy: -30.767 flat angles P-C4'-P energy: -19.554 tors. eta vs tors. theta energy: -39.727 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -499.680512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.680512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.898682 (E_RNA) where: Base-Base interactions energy: -363.147 where: short stacking energy: -134.935 Base-Backbone interact. energy: -0.098 local terms energy: -137.653509 where: bonds (distance) C4'-P energy: -21.720 bonds (distance) P-C4' energy: -25.032 flat angles C4'-P-C4' energy: -31.374 flat angles P-C4'-P energy: -23.530 tors. eta vs tors. theta energy: -35.997 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: 6, replica: 4 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -483.791390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.791390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.464133 (E_RNA) where: Base-Base interactions energy: -344.484 where: short stacking energy: -118.721 Base-Backbone interact. energy: 3.410 local terms energy: -145.957633 where: bonds (distance) C4'-P energy: -22.866 bonds (distance) P-C4' energy: -32.109 flat angles C4'-P-C4' energy: -29.718 flat angles P-C4'-P energy: -23.045 tors. eta vs tors. theta energy: -38.219 Dist. restrs. and SS energy: 1.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.568 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -517.321436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.321436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.716739 (E_RNA) where: Base-Base interactions energy: -376.659 where: short stacking energy: -137.710 Base-Backbone interact. energy: 3.425 local terms energy: -144.482593 where: bonds (distance) C4'-P energy: -26.187 bonds (distance) P-C4' energy: -25.381 flat angles C4'-P-C4' energy: -29.411 flat angles P-C4'-P energy: -21.200 tors. eta vs tors. theta energy: -42.304 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: 6 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -445.008103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.008103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.229780 (E_RNA) where: Base-Base interactions energy: -332.037 where: short stacking energy: -120.473 Base-Backbone interact. energy: -0.509 local terms energy: -122.683366 where: bonds (distance) C4'-P energy: -26.393 bonds (distance) P-C4' energy: -20.078 flat angles C4'-P-C4' energy: -20.080 flat angles P-C4'-P energy: -14.464 tors. eta vs tors. theta energy: -41.669 Dist. restrs. and SS energy: 10.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -456.938530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.938530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.626615 (E_RNA) where: Base-Base interactions energy: -330.927 where: short stacking energy: -120.913 Base-Backbone interact. energy: -1.251 local terms energy: -130.448949 where: bonds (distance) C4'-P energy: -23.212 bonds (distance) P-C4' energy: -25.937 flat angles C4'-P-C4' energy: -30.957 flat angles P-C4'-P energy: -15.441 tors. eta vs tors. theta energy: -34.902 Dist. restrs. and SS energy: 5.688 (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: 7 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -404.728187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.728187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.562510 (E_RNA) where: Base-Base interactions energy: -301.232 where: short stacking energy: -107.715 Base-Backbone interact. energy: 4.502 local terms energy: -112.287291 where: bonds (distance) C4'-P energy: -13.544 bonds (distance) P-C4' energy: -23.341 flat angles C4'-P-C4' energy: -24.406 flat angles P-C4'-P energy: -24.429 tors. eta vs tors. theta energy: -26.567 Dist. restrs. and SS energy: 2.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.455 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -564.137287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.137287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.246508 (E_RNA) where: Base-Base interactions energy: -413.272 where: short stacking energy: -148.872 Base-Backbone interact. energy: 0.548 local terms energy: -151.521687 where: bonds (distance) C4'-P energy: -23.170 bonds (distance) P-C4' energy: -28.193 flat angles C4'-P-C4' energy: -30.740 flat angles P-C4'-P energy: -24.425 tors. eta vs tors. theta energy: -44.994 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -578.933307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.933307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.063364 (E_RNA) where: Base-Base interactions energy: -418.129 where: short stacking energy: -153.270 Base-Backbone interact. energy: -0.934 local terms energy: -160.000397 where: bonds (distance) C4'-P energy: -29.041 bonds (distance) P-C4' energy: -27.366 flat angles C4'-P-C4' energy: -33.280 flat angles P-C4'-P energy: -26.093 tors. eta vs tors. theta energy: -44.220 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -531.800640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.800640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.472099 (E_RNA) where: Base-Base interactions energy: -391.973 where: short stacking energy: -140.074 Base-Backbone interact. energy: 0.357 local terms energy: -140.855894 where: bonds (distance) C4'-P energy: -19.268 bonds (distance) P-C4' energy: -29.671 flat angles C4'-P-C4' energy: -33.582 flat angles P-C4'-P energy: -18.723 tors. eta vs tors. theta energy: -39.612 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: 4, replica: 8 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -532.653820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.653820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.515867 (E_RNA) where: Base-Base interactions energy: -393.179 where: short stacking energy: -147.344 Base-Backbone interact. energy: 2.567 local terms energy: -142.903953 where: bonds (distance) C4'-P energy: -24.309 bonds (distance) P-C4' energy: -23.718 flat angles C4'-P-C4' energy: -33.945 flat angles P-C4'-P energy: -20.749 tors. eta vs tors. theta energy: -40.183 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: 5, replica: 9 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -510.339552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.339552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.184244 (E_RNA) where: Base-Base interactions energy: -372.713 where: short stacking energy: -127.313 Base-Backbone interact. energy: 0.706 local terms energy: -139.177287 where: bonds (distance) C4'-P energy: -27.233 bonds (distance) P-C4' energy: -26.019 flat angles C4'-P-C4' energy: -25.021 flat angles P-C4'-P energy: -21.434 tors. eta vs tors. theta energy: -39.470 Dist. restrs. and SS energy: 0.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -526.077481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.077481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.542038 (E_RNA) where: Base-Base interactions energy: -394.625 where: short stacking energy: -150.053 Base-Backbone interact. energy: -0.651 local terms energy: -131.265879 where: bonds (distance) C4'-P energy: -17.755 bonds (distance) P-C4' energy: -27.879 flat angles C4'-P-C4' energy: -27.521 flat angles P-C4'-P energy: -17.862 tors. eta vs tors. theta energy: -40.248 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -474.818344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.818344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.118703 (E_RNA) where: Base-Base interactions energy: -342.163 where: short stacking energy: -132.547 Base-Backbone interact. energy: 0.239 local terms energy: -137.600722 where: bonds (distance) C4'-P energy: -24.719 bonds (distance) P-C4' energy: -24.948 flat angles C4'-P-C4' energy: -32.041 flat angles P-C4'-P energy: -17.426 tors. eta vs tors. theta energy: -38.467 Dist. restrs. and SS energy: 4.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.406 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -443.093621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.093621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.928816 (E_RNA) where: Base-Base interactions energy: -342.000 where: short stacking energy: -126.257 Base-Backbone interact. energy: -0.725 local terms energy: -104.387813 where: bonds (distance) C4'-P energy: -12.563 bonds (distance) P-C4' energy: -15.941 flat angles C4'-P-C4' energy: -24.521 flat angles P-C4'-P energy: -15.847 tors. eta vs tors. theta energy: -35.516 Dist. restrs. and SS energy: 3.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.184 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -450.222157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.222157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.856214 (E_RNA) where: Base-Base interactions energy: -327.821 where: short stacking energy: -118.720 Base-Backbone interact. energy: 0.872 local terms energy: -128.906921 where: bonds (distance) C4'-P energy: -23.546 bonds (distance) P-C4' energy: -28.245 flat angles C4'-P-C4' energy: -28.855 flat angles P-C4'-P energy: -14.478 tors. eta vs tors. theta energy: -33.783 Dist. restrs. and SS energy: 5.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -391.213220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.213220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.319404 (E_RNA) where: Base-Base interactions energy: -295.050 where: short stacking energy: -108.873 Base-Backbone interact. energy: 1.075 local terms energy: -100.885944 where: bonds (distance) C4'-P energy: -29.989 bonds (distance) P-C4' energy: -12.767 flat angles C4'-P-C4' energy: -21.373 flat angles P-C4'-P energy: -12.041 tors. eta vs tors. theta energy: -24.716 Dist. restrs. and SS energy: 3.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.541 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -574.744115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.744115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.868507 (E_RNA) where: Base-Base interactions energy: -414.532 where: short stacking energy: -153.827 Base-Backbone interact. energy: -0.835 local terms energy: -159.500684 where: bonds (distance) C4'-P energy: -28.515 bonds (distance) P-C4' energy: -26.427 flat angles C4'-P-C4' energy: -33.702 flat angles P-C4'-P energy: -23.191 tors. eta vs tors. theta energy: -47.666 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -557.656715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.656715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.015671 (E_RNA) where: Base-Base interactions energy: -411.666 where: short stacking energy: -151.618 Base-Backbone interact. energy: 1.131 local terms energy: -147.480498 where: bonds (distance) C4'-P energy: -24.025 bonds (distance) P-C4' energy: -25.740 flat angles C4'-P-C4' energy: -33.103 flat angles P-C4'-P energy: -21.348 tors. eta vs tors. theta energy: -43.264 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -549.375266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.375266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.409252 (E_RNA) where: Base-Base interactions energy: -398.663 where: short stacking energy: -148.092 Base-Backbone interact. energy: -0.950 local terms energy: -149.796540 where: bonds (distance) C4'-P energy: -25.552 bonds (distance) P-C4' energy: -26.606 flat angles C4'-P-C4' energy: -34.862 flat angles P-C4'-P energy: -22.599 tors. eta vs tors. theta energy: -40.178 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -549.486430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.486430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.965820 (E_RNA) where: Base-Base interactions energy: -395.068 where: short stacking energy: -146.056 Base-Backbone interact. energy: -0.925 local terms energy: -153.973543 where: bonds (distance) C4'-P energy: -27.066 bonds (distance) P-C4' energy: -31.226 flat angles C4'-P-C4' energy: -33.807 flat angles P-C4'-P energy: -24.361 tors. eta vs tors. theta energy: -37.513 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -532.940545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.940545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.099347 (E_RNA) where: Base-Base interactions energy: -391.724 where: short stacking energy: -142.973 Base-Backbone interact. energy: 1.169 local terms energy: -142.543948 where: bonds (distance) C4'-P energy: -24.873 bonds (distance) P-C4' energy: -26.378 flat angles C4'-P-C4' energy: -34.514 flat angles P-C4'-P energy: -13.363 tors. eta vs tors. theta energy: -43.416 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -501.802847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.802847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.272785 (E_RNA) where: Base-Base interactions energy: -356.539 where: short stacking energy: -126.986 Base-Backbone interact. energy: 1.060 local terms energy: -149.793760 where: bonds (distance) C4'-P energy: -28.231 bonds (distance) P-C4' energy: -28.738 flat angles C4'-P-C4' energy: -28.774 flat angles P-C4'-P energy: -22.795 tors. eta vs tors. theta energy: -41.257 Dist. restrs. and SS energy: 3.470 (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: 6 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -450.046475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.046475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.209867 (E_RNA) where: Base-Base interactions energy: -327.648 where: short stacking energy: -126.048 Base-Backbone interact. energy: -1.733 local terms energy: -133.232748 where: bonds (distance) C4'-P energy: -20.173 bonds (distance) P-C4' energy: -27.494 flat angles C4'-P-C4' energy: -30.731 flat angles P-C4'-P energy: -16.147 tors. eta vs tors. theta energy: -38.689 Dist. restrs. and SS energy: 12.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.404 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -475.057603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.057603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.649825 (E_RNA) where: Base-Base interactions energy: -348.929 where: short stacking energy: -126.763 Base-Backbone interact. energy: 1.715 local terms energy: -129.435896 where: bonds (distance) C4'-P energy: -17.873 bonds (distance) P-C4' energy: -28.956 flat angles C4'-P-C4' energy: -21.118 flat angles P-C4'-P energy: -22.183 tors. eta vs tors. theta energy: -39.306 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: 9, replica: 2 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -441.853168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.853168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.660120 (E_RNA) where: Base-Base interactions energy: -309.025 where: short stacking energy: -116.688 Base-Backbone interact. energy: -0.385 local terms energy: -139.249993 where: bonds (distance) C4'-P energy: -32.262 bonds (distance) P-C4' energy: -26.795 flat angles C4'-P-C4' energy: -26.445 flat angles P-C4'-P energy: -18.461 tors. eta vs tors. theta energy: -35.287 Dist. restrs. and SS energy: 6.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -393.143489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.143489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.135713 (E_RNA) where: Base-Base interactions energy: -291.174 where: short stacking energy: -109.790 Base-Backbone interact. energy: -0.609 local terms energy: -106.748308 where: bonds (distance) C4'-P energy: -20.219 bonds (distance) P-C4' energy: -23.163 flat angles C4'-P-C4' energy: -23.079 flat angles P-C4'-P energy: -16.374 tors. eta vs tors. theta energy: -23.914 Dist. restrs. and SS energy: 4.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.396 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -569.810351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.810351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.927474 (E_RNA) where: Base-Base interactions energy: -413.491 where: short stacking energy: -155.053 Base-Backbone interact. energy: -0.020 local terms energy: -156.416532 where: bonds (distance) C4'-P energy: -22.731 bonds (distance) P-C4' energy: -28.672 flat angles C4'-P-C4' energy: -29.477 flat angles P-C4'-P energy: -27.370 tors. eta vs tors. theta energy: -48.166 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -562.535710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.535710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.724837 (E_RNA) where: Base-Base interactions energy: -404.219 where: short stacking energy: -150.448 Base-Backbone interact. energy: -0.346 local terms energy: -158.159972 where: bonds (distance) C4'-P energy: -31.441 bonds (distance) P-C4' energy: -26.796 flat angles C4'-P-C4' energy: -33.473 flat angles P-C4'-P energy: -22.773 tors. eta vs tors. theta energy: -43.678 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -529.240845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.240845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.918193 (E_RNA) where: Base-Base interactions energy: -390.097 where: short stacking energy: -143.713 Base-Backbone interact. energy: 0.629 local terms energy: -140.449892 where: bonds (distance) C4'-P energy: -26.606 bonds (distance) P-C4' energy: -23.722 flat angles C4'-P-C4' energy: -28.907 flat angles P-C4'-P energy: -19.965 tors. eta vs tors. theta energy: -41.250 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: 4, replica: 10 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -537.322504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.322504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.515916 (E_RNA) where: Base-Base interactions energy: -383.917 where: short stacking energy: -141.054 Base-Backbone interact. energy: 3.094 local terms energy: -156.693574 where: bonds (distance) C4'-P energy: -27.220 bonds (distance) P-C4' energy: -29.598 flat angles C4'-P-C4' energy: -34.813 flat angles P-C4'-P energy: -23.811 tors. eta vs tors. theta energy: -41.252 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: 8 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -524.322439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.322439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.362093 (E_RNA) where: Base-Base interactions energy: -385.549 where: short stacking energy: -134.557 Base-Backbone interact. energy: 1.576 local terms energy: -141.389543 where: bonds (distance) C4'-P energy: -19.274 bonds (distance) P-C4' energy: -27.656 flat angles C4'-P-C4' energy: -29.372 flat angles P-C4'-P energy: -27.077 tors. eta vs tors. theta energy: -38.011 Dist. restrs. and SS energy: 1.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -515.887801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.887801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.907726 (E_RNA) where: Base-Base interactions energy: -381.532 where: short stacking energy: -141.861 Base-Backbone interact. energy: -0.009 local terms energy: -135.366090 where: bonds (distance) C4'-P energy: -21.582 bonds (distance) P-C4' energy: -23.964 flat angles C4'-P-C4' energy: -31.341 flat angles P-C4'-P energy: -22.834 tors. eta vs tors. theta energy: -35.645 Dist. restrs. and SS energy: 1.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -469.360764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.360764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.577376 (E_RNA) where: Base-Base interactions energy: -341.387 where: short stacking energy: -127.122 Base-Backbone interact. energy: 0.485 local terms energy: -132.675727 where: bonds (distance) C4'-P energy: -22.891 bonds (distance) P-C4' energy: -29.388 flat angles C4'-P-C4' energy: -29.547 flat angles P-C4'-P energy: -13.844 tors. eta vs tors. theta energy: -37.005 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: 8, replica: 4 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -476.309368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.309368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.607393 (E_RNA) where: Base-Base interactions energy: -349.584 where: short stacking energy: -123.022 Base-Backbone interact. energy: 0.077 local terms energy: -133.299459 where: bonds (distance) C4'-P energy: -24.065 bonds (distance) P-C4' energy: -22.196 flat angles C4'-P-C4' energy: -31.413 flat angles P-C4'-P energy: -17.150 tors. eta vs tors. theta energy: -38.475 Dist. restrs. and SS energy: 4.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.199 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -441.750336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.750336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.250381 (E_RNA) where: Base-Base interactions energy: -329.725 where: short stacking energy: -119.313 Base-Backbone interact. energy: 1.676 local terms energy: -117.201461 where: bonds (distance) C4'-P energy: -20.454 bonds (distance) P-C4' energy: -20.096 flat angles C4'-P-C4' energy: -22.893 flat angles P-C4'-P energy: -18.589 tors. eta vs tors. theta energy: -35.169 Dist. restrs. and SS energy: 3.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -398.465539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.465539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.980600 (E_RNA) where: Base-Base interactions energy: -302.374 where: short stacking energy: -106.619 Base-Backbone interact. energy: -1.135 local terms energy: -97.472119 where: bonds (distance) C4'-P energy: -16.083 bonds (distance) P-C4' energy: -19.485 flat angles C4'-P-C4' energy: -22.550 flat angles P-C4'-P energy: -10.588 tors. eta vs tors. theta energy: -28.765 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: 1, replica: 1 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -572.883976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.883976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.118774 (E_RNA) where: Base-Base interactions energy: -408.516 where: short stacking energy: -151.611 Base-Backbone interact. energy: -0.015 local terms energy: -164.588596 where: bonds (distance) C4'-P energy: -25.262 bonds (distance) P-C4' energy: -32.112 flat angles C4'-P-C4' energy: -33.909 flat angles P-C4'-P energy: -25.920 tors. eta vs tors. theta energy: -47.385 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: 3 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -553.920686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.920686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.072967 (E_RNA) where: Base-Base interactions energy: -406.085 where: short stacking energy: -152.376 Base-Backbone interact. energy: 0.294 local terms energy: -148.281571 where: bonds (distance) C4'-P energy: -28.001 bonds (distance) P-C4' energy: -30.589 flat angles C4'-P-C4' energy: -32.103 flat angles P-C4'-P energy: -18.620 tors. eta vs tors. theta energy: -38.969 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: 10 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -556.809287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.809287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.348821 (E_RNA) where: Base-Base interactions energy: -409.613 where: short stacking energy: -152.401 Base-Backbone interact. energy: 2.800 local terms energy: -150.536512 where: bonds (distance) C4'-P energy: -22.108 bonds (distance) P-C4' energy: -34.074 flat angles C4'-P-C4' energy: -28.539 flat angles P-C4'-P energy: -22.384 tors. eta vs tors. theta energy: -43.432 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: 4, replica: 5 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -552.533616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.533616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.091571 (E_RNA) where: Base-Base interactions energy: -402.750 where: short stacking energy: -147.043 Base-Backbone interact. energy: -0.302 local terms energy: -150.039910 where: bonds (distance) C4'-P energy: -24.094 bonds (distance) P-C4' energy: -30.087 flat angles C4'-P-C4' energy: -31.391 flat angles P-C4'-P energy: -24.741 tors. eta vs tors. theta energy: -39.727 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -508.730856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.730856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.195616 (E_RNA) where: Base-Base interactions energy: -375.311 where: short stacking energy: -139.585 Base-Backbone interact. energy: 2.098 local terms energy: -138.982615 where: bonds (distance) C4'-P energy: -20.757 bonds (distance) P-C4' energy: -27.811 flat angles C4'-P-C4' energy: -31.130 flat angles P-C4'-P energy: -21.590 tors. eta vs tors. theta energy: -37.694 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: 6, replica: 8 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -529.953900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.953900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.060093 (E_RNA) where: Base-Base interactions energy: -389.363 where: short stacking energy: -143.076 Base-Backbone interact. energy: 0.983 local terms energy: -142.679435 where: bonds (distance) C4'-P energy: -29.093 bonds (distance) P-C4' energy: -25.541 flat angles C4'-P-C4' energy: -31.024 flat angles P-C4'-P energy: -17.094 tors. eta vs tors. theta energy: -39.928 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: 7, replica: 4 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -480.984462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.984462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.072115 (E_RNA) where: Base-Base interactions energy: -344.753 where: short stacking energy: -126.195 Base-Backbone interact. energy: 1.112 local terms energy: -141.434226 where: bonds (distance) C4'-P energy: -23.064 bonds (distance) P-C4' energy: -29.231 flat angles C4'-P-C4' energy: -28.794 flat angles P-C4'-P energy: -19.372 tors. eta vs tors. theta energy: -40.973 Dist. restrs. and SS energy: 4.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.003 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -455.005531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.005531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.310708 (E_RNA) where: Base-Base interactions energy: -334.686 where: short stacking energy: -127.658 Base-Backbone interact. energy: 0.090 local terms energy: -132.914456 where: bonds (distance) C4'-P energy: -27.645 bonds (distance) P-C4' energy: -21.023 flat angles C4'-P-C4' energy: -32.146 flat angles P-C4'-P energy: -14.007 tors. eta vs tors. theta energy: -38.093 Dist. restrs. and SS energy: 12.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.200 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -411.358875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.358875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.068642 (E_RNA) where: Base-Base interactions energy: -301.732 where: short stacking energy: -109.111 Base-Backbone interact. energy: 2.625 local terms energy: -119.961397 where: bonds (distance) C4'-P energy: -26.110 bonds (distance) P-C4' energy: -24.482 flat angles C4'-P-C4' energy: -25.321 flat angles P-C4'-P energy: -16.075 tors. eta vs tors. theta energy: -27.974 Dist. restrs. and SS energy: 7.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -423.081516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.081516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.810932 (E_RNA) where: Base-Base interactions energy: -325.724 where: short stacking energy: -118.913 Base-Backbone interact. energy: -0.590 local terms energy: -104.496971 where: bonds (distance) C4'-P energy: -19.122 bonds (distance) P-C4' energy: -16.065 flat angles C4'-P-C4' energy: -20.548 flat angles P-C4'-P energy: -14.227 tors. eta vs tors. theta energy: -34.534 Dist. restrs. and SS energy: 7.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -574.869903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.869903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.161682 (E_RNA) where: Base-Base interactions energy: -418.608 where: short stacking energy: -158.172 Base-Backbone interact. energy: -0.002 local terms energy: -156.552293 where: bonds (distance) C4'-P energy: -24.822 bonds (distance) P-C4' energy: -30.601 flat angles C4'-P-C4' energy: -31.368 flat angles P-C4'-P energy: -22.797 tors. eta vs tors. theta energy: -46.965 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -563.156304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.156304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.529873 (E_RNA) where: Base-Base interactions energy: -408.917 where: short stacking energy: -149.559 Base-Backbone interact. energy: -0.469 local terms energy: -154.144604 where: bonds (distance) C4'-P energy: -24.728 bonds (distance) P-C4' energy: -30.420 flat angles C4'-P-C4' energy: -33.134 flat angles P-C4'-P energy: -24.664 tors. eta vs tors. theta energy: -41.199 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -552.010616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.010616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.281981 (E_RNA) where: Base-Base interactions energy: -409.279 where: short stacking energy: -150.485 Base-Backbone interact. energy: 3.106 local terms energy: -146.108398 where: bonds (distance) C4'-P energy: -24.418 bonds (distance) P-C4' energy: -32.085 flat angles C4'-P-C4' energy: -28.416 flat angles P-C4'-P energy: -18.141 tors. eta vs tors. theta energy: -43.048 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: 4, replica: 5 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -536.117492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.117492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.715859 (E_RNA) where: Base-Base interactions energy: -389.213 where: short stacking energy: -135.240 Base-Backbone interact. energy: -1.896 local terms energy: -145.605983 where: bonds (distance) C4'-P energy: -26.368 bonds (distance) P-C4' energy: -27.379 flat angles C4'-P-C4' energy: -31.154 flat angles P-C4'-P energy: -20.858 tors. eta vs tors. theta energy: -39.846 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: 5, replica: 9 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -520.194780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.194780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.357594 (E_RNA) where: Base-Base interactions energy: -376.127 where: short stacking energy: -131.039 Base-Backbone interact. energy: 1.734 local terms energy: -145.963998 where: bonds (distance) C4'-P energy: -26.111 bonds (distance) P-C4' energy: -27.414 flat angles C4'-P-C4' energy: -31.581 flat angles P-C4'-P energy: -24.046 tors. eta vs tors. theta energy: -36.812 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -544.812032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.812032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.286131 (E_RNA) where: Base-Base interactions energy: -386.269 where: short stacking energy: -144.642 Base-Backbone interact. energy: 3.274 local terms energy: -162.291162 where: bonds (distance) C4'-P energy: -29.873 bonds (distance) P-C4' energy: -31.876 flat angles C4'-P-C4' energy: -31.711 flat angles P-C4'-P energy: -25.753 tors. eta vs tors. theta energy: -43.078 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -499.921773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.921773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.751194 (E_RNA) where: Base-Base interactions energy: -366.076 where: short stacking energy: -137.315 Base-Backbone interact. energy: 0.067 local terms energy: -134.742436 where: bonds (distance) C4'-P energy: -23.283 bonds (distance) P-C4' energy: -24.722 flat angles C4'-P-C4' energy: -31.896 flat angles P-C4'-P energy: -15.601 tors. eta vs tors. theta energy: -39.240 Dist. restrs. and SS energy: 0.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -442.828001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.828001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.191788 (E_RNA) where: Base-Base interactions energy: -326.233 where: short stacking energy: -124.814 Base-Backbone interact. energy: -0.327 local terms energy: -124.632556 where: bonds (distance) C4'-P energy: -26.033 bonds (distance) P-C4' energy: -19.399 flat angles C4'-P-C4' energy: -24.541 flat angles P-C4'-P energy: -15.248 tors. eta vs tors. theta energy: -39.413 Dist. restrs. and SS energy: 8.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -418.073134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.073134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.401359 (E_RNA) where: Base-Base interactions energy: -303.748 where: short stacking energy: -105.228 Base-Backbone interact. energy: 0.775 local terms energy: -119.429058 where: bonds (distance) C4'-P energy: -24.342 bonds (distance) P-C4' energy: -18.611 flat angles C4'-P-C4' energy: -23.485 flat angles P-C4'-P energy: -26.134 tors. eta vs tors. theta energy: -26.858 Dist. restrs. and SS energy: 4.328 (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: 2 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -416.372648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.372648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.974905 (E_RNA) where: Base-Base interactions energy: -306.857 where: short stacking energy: -116.544 Base-Backbone interact. energy: 0.723 local terms energy: -118.840769 where: bonds (distance) C4'-P energy: -22.013 bonds (distance) P-C4' energy: -17.771 flat angles C4'-P-C4' energy: -25.117 flat angles P-C4'-P energy: -18.771 tors. eta vs tors. theta energy: -35.169 Dist. restrs. and SS energy: 8.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -586.583573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.583573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.743815 (E_RNA) where: Base-Base interactions energy: -433.181 where: short stacking energy: -160.368 Base-Backbone interact. energy: -0.004 local terms energy: -153.558710 where: bonds (distance) C4'-P energy: -23.772 bonds (distance) P-C4' energy: -24.485 flat angles C4'-P-C4' energy: -32.521 flat angles P-C4'-P energy: -23.001 tors. eta vs tors. theta energy: -49.779 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: 10 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -564.605360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.605360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.023769 (E_RNA) where: Base-Base interactions energy: -415.207 where: short stacking energy: -155.779 Base-Backbone interact. energy: -0.046 local terms energy: -149.770842 where: bonds (distance) C4'-P energy: -22.686 bonds (distance) P-C4' energy: -32.010 flat angles C4'-P-C4' energy: -29.967 flat angles P-C4'-P energy: -21.924 tors. eta vs tors. theta energy: -43.184 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: 3, replica: 5 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -548.526204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.526204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.737818 (E_RNA) where: Base-Base interactions energy: -398.782 where: short stacking energy: -143.939 Base-Backbone interact. energy: -0.341 local terms energy: -149.615285 where: bonds (distance) C4'-P energy: -27.532 bonds (distance) P-C4' energy: -27.922 flat angles C4'-P-C4' energy: -32.889 flat angles P-C4'-P energy: -19.855 tors. eta vs tors. theta energy: -41.417 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -540.048837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.048837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.540410 (E_RNA) where: Base-Base interactions energy: -391.842 where: short stacking energy: -141.718 Base-Backbone interact. energy: 0.780 local terms energy: -149.478316 where: bonds (distance) C4'-P energy: -28.181 bonds (distance) P-C4' energy: -28.347 flat angles C4'-P-C4' energy: -31.291 flat angles P-C4'-P energy: -19.419 tors. eta vs tors. theta energy: -42.241 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -549.289212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.289212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.048064 (E_RNA) where: Base-Base interactions energy: -406.087 where: short stacking energy: -148.359 Base-Backbone interact. energy: 0.146 local terms energy: -144.107512 where: bonds (distance) C4'-P energy: -22.621 bonds (distance) P-C4' energy: -25.089 flat angles C4'-P-C4' energy: -33.728 flat angles P-C4'-P energy: -19.596 tors. eta vs tors. theta energy: -43.073 Dist. restrs. and SS energy: 0.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -511.584882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.584882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.982596 (E_RNA) where: Base-Base interactions energy: -373.828 where: short stacking energy: -136.755 Base-Backbone interact. energy: 0.954 local terms energy: -139.108975 where: bonds (distance) C4'-P energy: -23.140 bonds (distance) P-C4' energy: -24.302 flat angles C4'-P-C4' energy: -29.699 flat angles P-C4'-P energy: -20.583 tors. eta vs tors. theta energy: -41.386 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: 4 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -493.690023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.690023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.381521 (E_RNA) where: Base-Base interactions energy: -366.199 where: short stacking energy: -128.144 Base-Backbone interact. energy: 1.298 local terms energy: -129.480823 where: bonds (distance) C4'-P energy: -21.210 bonds (distance) P-C4' energy: -25.205 flat angles C4'-P-C4' energy: -29.594 flat angles P-C4'-P energy: -13.223 tors. eta vs tors. theta energy: -40.249 Dist. restrs. and SS energy: 0.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -463.884311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.884311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.239130 (E_RNA) where: Base-Base interactions energy: -350.238 where: short stacking energy: -128.877 Base-Backbone interact. energy: 0.036 local terms energy: -119.037521 where: bonds (distance) C4'-P energy: -17.664 bonds (distance) P-C4' energy: -20.797 flat angles C4'-P-C4' energy: -23.974 flat angles P-C4'-P energy: -16.645 tors. eta vs tors. theta energy: -39.958 Dist. restrs. and SS energy: 5.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -437.484145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.484145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.345868 (E_RNA) where: Base-Base interactions energy: -315.730 where: short stacking energy: -123.401 Base-Backbone interact. energy: 0.480 local terms energy: -134.096152 where: bonds (distance) C4'-P energy: -21.638 bonds (distance) P-C4' energy: -29.768 flat angles C4'-P-C4' energy: -27.312 flat angles P-C4'-P energy: -16.965 tors. eta vs tors. theta energy: -38.413 Dist. restrs. and SS energy: 11.862 (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: 7 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -399.076728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.076728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.222835 (E_RNA) where: Base-Base interactions energy: -292.075 where: short stacking energy: -103.694 Base-Backbone interact. energy: 0.883 local terms energy: -114.031275 where: bonds (distance) C4'-P energy: -27.647 bonds (distance) P-C4' energy: -18.740 flat angles C4'-P-C4' energy: -23.503 flat angles P-C4'-P energy: -15.523 tors. eta vs tors. theta energy: -28.618 Dist. restrs. and SS energy: 6.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -591.129383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.129383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.158952 (E_RNA) where: Base-Base interactions energy: -431.868 where: short stacking energy: -165.376 Base-Backbone interact. energy: -0.042 local terms energy: -159.248586 where: bonds (distance) C4'-P energy: -22.665 bonds (distance) P-C4' energy: -31.051 flat angles C4'-P-C4' energy: -31.466 flat angles P-C4'-P energy: -25.264 tors. eta vs tors. theta energy: -48.802 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -564.269837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.269837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.396886 (E_RNA) where: Base-Base interactions energy: -407.074 where: short stacking energy: -152.175 Base-Backbone interact. energy: -0.008 local terms energy: -157.314359 where: bonds (distance) C4'-P energy: -21.040 bonds (distance) P-C4' energy: -32.952 flat angles C4'-P-C4' energy: -32.216 flat angles P-C4'-P energy: -28.174 tors. eta vs tors. theta energy: -42.933 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -550.345034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.345034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.959777 (E_RNA) where: Base-Base interactions energy: -405.279 where: short stacking energy: -146.711 Base-Backbone interact. energy: -0.207 local terms energy: -145.473589 where: bonds (distance) C4'-P energy: -21.654 bonds (distance) P-C4' energy: -23.934 flat angles C4'-P-C4' energy: -34.320 flat angles P-C4'-P energy: -25.103 tors. eta vs tors. theta energy: -40.463 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -556.732500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.732500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.002882 (E_RNA) where: Base-Base interactions energy: -413.031 where: short stacking energy: -158.057 Base-Backbone interact. energy: -0.466 local terms energy: -143.506088 where: bonds (distance) C4'-P energy: -20.046 bonds (distance) P-C4' energy: -26.340 flat angles C4'-P-C4' energy: -32.342 flat angles P-C4'-P energy: -20.530 tors. eta vs tors. theta energy: -44.248 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -543.707846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.707846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.885616 (E_RNA) where: Base-Base interactions energy: -398.419 where: short stacking energy: -143.746 Base-Backbone interact. energy: 0.684 local terms energy: -146.151459 where: bonds (distance) C4'-P energy: -25.985 bonds (distance) P-C4' energy: -27.540 flat angles C4'-P-C4' energy: -31.569 flat angles P-C4'-P energy: -20.802 tors. eta vs tors. theta energy: -40.255 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -513.358031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.358031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.891088 (E_RNA) where: Base-Base interactions energy: -366.719 where: short stacking energy: -133.461 Base-Backbone interact. energy: -0.244 local terms energy: -148.928691 where: bonds (distance) C4'-P energy: -29.261 bonds (distance) P-C4' energy: -26.614 flat angles C4'-P-C4' energy: -32.704 flat angles P-C4'-P energy: -18.788 tors. eta vs tors. theta energy: -41.560 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: 7, replica: 4 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -491.807943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.807943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.046657 (E_RNA) where: Base-Base interactions energy: -371.053 where: short stacking energy: -135.603 Base-Backbone interact. energy: 1.241 local terms energy: -126.234532 where: bonds (distance) C4'-P energy: -20.302 bonds (distance) P-C4' energy: -28.816 flat angles C4'-P-C4' energy: -21.410 flat angles P-C4'-P energy: -17.355 tors. eta vs tors. theta energy: -38.351 Dist. restrs. and SS energy: 4.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -459.288838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.288838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.233905 (E_RNA) where: Base-Base interactions energy: -340.421 where: short stacking energy: -131.398 Base-Backbone interact. energy: -0.699 local terms energy: -122.114053 where: bonds (distance) C4'-P energy: -19.001 bonds (distance) P-C4' energy: -24.381 flat angles C4'-P-C4' energy: -27.428 flat angles P-C4'-P energy: -18.040 tors. eta vs tors. theta energy: -33.264 Dist. restrs. and SS energy: 3.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -450.627191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.627191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.127628 (E_RNA) where: Base-Base interactions energy: -323.952 where: short stacking energy: -123.945 Base-Backbone interact. energy: -1.745 local terms energy: -131.430895 where: bonds (distance) C4'-P energy: -26.022 bonds (distance) P-C4' energy: -22.872 flat angles C4'-P-C4' energy: -29.493 flat angles P-C4'-P energy: -12.597 tors. eta vs tors. theta energy: -40.448 Dist. restrs. and SS energy: 6.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -378.436324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.436324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.111092 (E_RNA) where: Base-Base interactions energy: -274.783 where: short stacking energy: -97.588 Base-Backbone interact. energy: 0.942 local terms energy: -115.397342 where: bonds (distance) C4'-P energy: -20.274 bonds (distance) P-C4' energy: -20.527 flat angles C4'-P-C4' energy: -27.376 flat angles P-C4'-P energy: -18.937 tors. eta vs tors. theta energy: -28.283 Dist. restrs. and SS energy: 10.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.127 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -593.463273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.463273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.885923 (E_RNA) where: Base-Base interactions energy: -424.202 where: short stacking energy: -159.264 Base-Backbone interact. energy: -0.000 local terms energy: -170.285605 where: bonds (distance) C4'-P energy: -30.400 bonds (distance) P-C4' energy: -28.304 flat angles C4'-P-C4' energy: -33.242 flat angles P-C4'-P energy: -27.721 tors. eta vs tors. theta energy: -50.620 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.602 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -571.594304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.594304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.094630 (E_RNA) where: Base-Base interactions energy: -405.414 where: short stacking energy: -156.240 Base-Backbone interact. energy: -0.069 local terms energy: -166.612445 where: bonds (distance) C4'-P energy: -26.898 bonds (distance) P-C4' energy: -33.009 flat angles C4'-P-C4' energy: -34.886 flat angles P-C4'-P energy: -22.922 tors. eta vs tors. theta energy: -48.897 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -573.425784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.425784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.578863 (E_RNA) where: Base-Base interactions energy: -424.604 where: short stacking energy: -156.761 Base-Backbone interact. energy: -0.185 local terms energy: -148.790104 where: bonds (distance) C4'-P energy: -26.115 bonds (distance) P-C4' energy: -22.996 flat angles C4'-P-C4' energy: -35.241 flat angles P-C4'-P energy: -18.750 tors. eta vs tors. theta energy: -45.689 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -536.646706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.646706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.040053 (E_RNA) where: Base-Base interactions energy: -396.145 where: short stacking energy: -150.065 Base-Backbone interact. energy: -0.053 local terms energy: -140.842053 where: bonds (distance) C4'-P energy: -24.744 bonds (distance) P-C4' energy: -29.027 flat angles C4'-P-C4' energy: -29.811 flat angles P-C4'-P energy: -20.164 tors. eta vs tors. theta energy: -37.096 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -531.907223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.907223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.146393 (E_RNA) where: Base-Base interactions energy: -389.985 where: short stacking energy: -140.697 Base-Backbone interact. energy: -0.081 local terms energy: -142.080392 where: bonds (distance) C4'-P energy: -24.483 bonds (distance) P-C4' energy: -25.174 flat angles C4'-P-C4' energy: -32.035 flat angles P-C4'-P energy: -14.552 tors. eta vs tors. theta energy: -45.837 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -519.540597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.540597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.708277 (E_RNA) where: Base-Base interactions energy: -378.320 where: short stacking energy: -139.780 Base-Backbone interact. energy: 1.328 local terms energy: -143.716322 where: bonds (distance) C4'-P energy: -22.802 bonds (distance) P-C4' energy: -26.997 flat angles C4'-P-C4' energy: -33.032 flat angles P-C4'-P energy: -23.133 tors. eta vs tors. theta energy: -37.752 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: 4 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -492.909108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.909108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.880791 (E_RNA) where: Base-Base interactions energy: -362.290 where: short stacking energy: -137.312 Base-Backbone interact. energy: 2.480 local terms energy: -137.071674 where: bonds (distance) C4'-P energy: -24.507 bonds (distance) P-C4' energy: -26.019 flat angles C4'-P-C4' energy: -28.570 flat angles P-C4'-P energy: -21.091 tors. eta vs tors. theta energy: -36.884 Dist. restrs. and SS energy: 3.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -446.721165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.721165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.826357 (E_RNA) where: Base-Base interactions energy: -325.511 where: short stacking energy: -127.956 Base-Backbone interact. energy: -0.054 local terms energy: -130.261674 where: bonds (distance) C4'-P energy: -28.537 bonds (distance) P-C4' energy: -20.908 flat angles C4'-P-C4' energy: -25.812 flat angles P-C4'-P energy: -17.250 tors. eta vs tors. theta energy: -37.755 Dist. restrs. and SS energy: 9.105 (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: 6 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -457.382235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.382235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.315698 (E_RNA) where: Base-Base interactions energy: -333.066 where: short stacking energy: -118.258 Base-Backbone interact. energy: -0.746 local terms energy: -127.503401 where: bonds (distance) C4'-P energy: -26.434 bonds (distance) P-C4' energy: -27.321 flat angles C4'-P-C4' energy: -26.906 flat angles P-C4'-P energy: -16.183 tors. eta vs tors. theta energy: -30.658 Dist. restrs. and SS energy: 3.933 (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: 7 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -397.948156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.948156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.379873 (E_RNA) where: Base-Base interactions energy: -298.575 where: short stacking energy: -100.835 Base-Backbone interact. energy: 0.734 local terms energy: -109.539104 where: bonds (distance) C4'-P energy: -15.398 bonds (distance) P-C4' energy: -19.663 flat angles C4'-P-C4' energy: -27.097 flat angles P-C4'-P energy: -22.657 tors. eta vs tors. theta energy: -24.725 Dist. restrs. and SS energy: 9.432 (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: 37 Temperature: 0.900000 Total energy: -595.303115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.303115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.646293 (E_RNA) where: Base-Base interactions energy: -439.429 where: short stacking energy: -170.431 Base-Backbone interact. energy: -0.003 local terms energy: -156.407135 where: bonds (distance) C4'-P energy: -20.344 bonds (distance) P-C4' energy: -25.973 flat angles C4'-P-C4' energy: -34.569 flat angles P-C4'-P energy: -25.054 tors. eta vs tors. theta energy: -50.467 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.193 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -570.517251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.517251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.770864 (E_RNA) where: Base-Base interactions energy: -420.923 where: short stacking energy: -158.089 Base-Backbone interact. energy: -0.215 local terms energy: -149.633618 where: bonds (distance) C4'-P energy: -25.940 bonds (distance) P-C4' energy: -25.646 flat angles C4'-P-C4' energy: -31.751 flat angles P-C4'-P energy: -24.078 tors. eta vs tors. theta energy: -42.219 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -582.008589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.008589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.200990 (E_RNA) where: Base-Base interactions energy: -419.864 where: short stacking energy: -157.187 Base-Backbone interact. energy: -0.001 local terms energy: -162.336085 where: bonds (distance) C4'-P energy: -24.667 bonds (distance) P-C4' energy: -31.758 flat angles C4'-P-C4' energy: -33.288 flat angles P-C4'-P energy: -23.312 tors. eta vs tors. theta energy: -49.310 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -538.583626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.583626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.117488 (E_RNA) where: Base-Base interactions energy: -404.111 where: short stacking energy: -148.743 Base-Backbone interact. energy: -1.175 local terms energy: -133.831470 where: bonds (distance) C4'-P energy: -17.379 bonds (distance) P-C4' energy: -23.088 flat angles C4'-P-C4' energy: -31.518 flat angles P-C4'-P energy: -23.289 tors. eta vs tors. theta energy: -38.556 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: 5, replica: 3 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -535.770411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.770411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.110475 (E_RNA) where: Base-Base interactions energy: -403.109 where: short stacking energy: -151.853 Base-Backbone interact. energy: -0.150 local terms energy: -132.851349 where: bonds (distance) C4'-P energy: -25.009 bonds (distance) P-C4' energy: -12.526 flat angles C4'-P-C4' energy: -30.762 flat angles P-C4'-P energy: -21.412 tors. eta vs tors. theta energy: -43.142 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -530.616711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.616711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.993546 (E_RNA) where: Base-Base interactions energy: -393.329 where: short stacking energy: -139.413 Base-Backbone interact. energy: 2.097 local terms energy: -139.761637 where: bonds (distance) C4'-P energy: -24.628 bonds (distance) P-C4' energy: -25.976 flat angles C4'-P-C4' energy: -27.535 flat angles P-C4'-P energy: -23.708 tors. eta vs tors. theta energy: -37.915 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -478.614360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.614360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.019743 (E_RNA) where: Base-Base interactions energy: -351.394 where: short stacking energy: -129.986 Base-Backbone interact. energy: 0.444 local terms energy: -131.069510 where: bonds (distance) C4'-P energy: -26.940 bonds (distance) P-C4' energy: -18.998 flat angles C4'-P-C4' energy: -31.725 flat angles P-C4'-P energy: -17.546 tors. eta vs tors. theta energy: -35.860 Dist. restrs. and SS energy: 3.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -481.574644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.574644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.150997 (E_RNA) where: Base-Base interactions energy: -349.114 where: short stacking energy: -135.439 Base-Backbone interact. energy: 0.078 local terms energy: -135.115497 where: bonds (distance) C4'-P energy: -22.648 bonds (distance) P-C4' energy: -29.467 flat angles C4'-P-C4' energy: -27.324 flat angles P-C4'-P energy: -18.256 tors. eta vs tors. theta energy: -37.420 Dist. restrs. and SS energy: 2.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -463.992075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.992075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.185240 (E_RNA) where: Base-Base interactions energy: -336.836 where: short stacking energy: -132.218 Base-Backbone interact. energy: -0.689 local terms energy: -137.660366 where: bonds (distance) C4'-P energy: -29.084 bonds (distance) P-C4' energy: -24.665 flat angles C4'-P-C4' energy: -23.063 flat angles P-C4'-P energy: -21.279 tors. eta vs tors. theta energy: -39.570 Dist. restrs. and SS energy: 11.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -391.482632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.482632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.992671 (E_RNA) where: Base-Base interactions energy: -280.765 where: short stacking energy: -103.941 Base-Backbone interact. energy: -0.437 local terms energy: -115.790994 where: bonds (distance) C4'-P energy: -22.736 bonds (distance) P-C4' energy: -22.612 flat angles C4'-P-C4' energy: -25.478 flat angles P-C4'-P energy: -13.923 tors. eta vs tors. theta energy: -31.042 Dist. restrs. and SS energy: 5.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -578.801979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.801979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.005674 (E_RNA) where: Base-Base interactions energy: -421.214 where: short stacking energy: -157.414 Base-Backbone interact. energy: -0.114 local terms energy: -157.677619 where: bonds (distance) C4'-P energy: -25.015 bonds (distance) P-C4' energy: -28.598 flat angles C4'-P-C4' energy: -35.350 flat angles P-C4'-P energy: -25.248 tors. eta vs tors. theta energy: -43.467 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -596.167326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.167326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.376783 (E_RNA) where: Base-Base interactions energy: -434.440 where: short stacking energy: -166.887 Base-Backbone interact. energy: -0.339 local terms energy: -161.597537 where: bonds (distance) C4'-P energy: -27.021 bonds (distance) P-C4' energy: -28.846 flat angles C4'-P-C4' energy: -30.470 flat angles P-C4'-P energy: -22.262 tors. eta vs tors. theta energy: -52.999 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -592.335407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.335407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.666952 (E_RNA) where: Base-Base interactions energy: -430.370 where: short stacking energy: -162.485 Base-Backbone interact. energy: -0.003 local terms energy: -162.605868 where: bonds (distance) C4'-P energy: -23.202 bonds (distance) P-C4' energy: -30.084 flat angles C4'-P-C4' energy: -33.039 flat angles P-C4'-P energy: -24.651 tors. eta vs tors. theta energy: -51.630 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.313 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -522.843662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.843662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.415342 (E_RNA) where: Base-Base interactions energy: -388.779 where: short stacking energy: -145.575 Base-Backbone interact. energy: 2.491 local terms energy: -137.127758 where: bonds (distance) C4'-P energy: -25.210 bonds (distance) P-C4' energy: -27.235 flat angles C4'-P-C4' energy: -29.556 flat angles P-C4'-P energy: -17.424 tors. eta vs tors. theta energy: -37.703 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -539.838388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.838388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.985701 (E_RNA) where: Base-Base interactions energy: -401.263 where: short stacking energy: -141.742 Base-Backbone interact. energy: -0.264 local terms energy: -138.458593 where: bonds (distance) C4'-P energy: -21.335 bonds (distance) P-C4' energy: -27.709 flat angles C4'-P-C4' energy: -27.309 flat angles P-C4'-P energy: -20.170 tors. eta vs tors. theta energy: -41.935 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -531.865393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.865393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.176486 (E_RNA) where: Base-Base interactions energy: -389.523 where: short stacking energy: -141.721 Base-Backbone interact. energy: -1.154 local terms energy: -141.500405 where: bonds (distance) C4'-P energy: -26.322 bonds (distance) P-C4' energy: -24.677 flat angles C4'-P-C4' energy: -31.104 flat angles P-C4'-P energy: -20.528 tors. eta vs tors. theta energy: -38.869 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -487.804818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.804818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.313119 (E_RNA) where: Base-Base interactions energy: -351.661 where: short stacking energy: -133.303 Base-Backbone interact. energy: -0.192 local terms energy: -142.460566 where: bonds (distance) C4'-P energy: -28.921 bonds (distance) P-C4' energy: -22.480 flat angles C4'-P-C4' energy: -31.829 flat angles P-C4'-P energy: -15.843 tors. eta vs tors. theta energy: -43.388 Dist. restrs. and SS energy: 6.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -478.475876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.475876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.731632 (E_RNA) where: Base-Base interactions energy: -352.826 where: short stacking energy: -128.650 Base-Backbone interact. energy: -0.051 local terms energy: -126.854814 where: bonds (distance) C4'-P energy: -27.095 bonds (distance) P-C4' energy: -19.431 flat angles C4'-P-C4' energy: -30.333 flat angles P-C4'-P energy: -15.059 tors. eta vs tors. theta energy: -34.937 Dist. restrs. and SS energy: 1.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -415.051455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.051455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.957524 (E_RNA) where: Base-Base interactions energy: -307.978 where: short stacking energy: -99.375 Base-Backbone interact. energy: 4.636 local terms energy: -115.615339 where: bonds (distance) C4'-P energy: -24.434 bonds (distance) P-C4' energy: -24.268 flat angles C4'-P-C4' energy: -28.016 flat angles P-C4'-P energy: -12.696 tors. eta vs tors. theta energy: -26.201 Dist. restrs. and SS energy: 3.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -430.045829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.045829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.918507 (E_RNA) where: Base-Base interactions energy: -311.652 where: short stacking energy: -121.271 Base-Backbone interact. energy: -0.676 local terms energy: -123.590128 where: bonds (distance) C4'-P energy: -27.750 bonds (distance) P-C4' energy: -13.779 flat angles C4'-P-C4' energy: -28.371 flat angles P-C4'-P energy: -16.156 tors. eta vs tors. theta energy: -37.534 Dist. restrs. and SS energy: 5.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -575.417080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.417080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.601705 (E_RNA) where: Base-Base interactions energy: -421.138 where: short stacking energy: -154.525 Base-Backbone interact. energy: -0.208 local terms energy: -154.256079 where: bonds (distance) C4'-P energy: -30.792 bonds (distance) P-C4' energy: -27.663 flat angles C4'-P-C4' energy: -30.190 flat angles P-C4'-P energy: -23.569 tors. eta vs tors. theta energy: -42.043 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -588.987142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.987142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.266928 (E_RNA) where: Base-Base interactions energy: -431.297 where: short stacking energy: -167.252 Base-Backbone interact. energy: -0.049 local terms energy: -158.838937 where: bonds (distance) C4'-P energy: -29.667 bonds (distance) P-C4' energy: -27.100 flat angles C4'-P-C4' energy: -32.656 flat angles P-C4'-P energy: -19.257 tors. eta vs tors. theta energy: -50.159 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.918 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -588.141609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.141609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.487811 (E_RNA) where: Base-Base interactions energy: -426.994 where: short stacking energy: -163.678 Base-Backbone interact. energy: -0.002 local terms energy: -161.490976 where: bonds (distance) C4'-P energy: -25.760 bonds (distance) P-C4' energy: -30.422 flat angles C4'-P-C4' energy: -30.649 flat angles P-C4'-P energy: -23.972 tors. eta vs tors. theta energy: -50.689 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: 4, replica: 3 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -526.137699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.137699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.448000 (E_RNA) where: Base-Base interactions energy: -380.455 where: short stacking energy: -136.005 Base-Backbone interact. energy: -0.056 local terms energy: -145.936933 where: bonds (distance) C4'-P energy: -26.529 bonds (distance) P-C4' energy: -23.681 flat angles C4'-P-C4' energy: -33.557 flat angles P-C4'-P energy: -23.125 tors. eta vs tors. theta energy: -39.044 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: 5 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -528.057870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.057870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.489022 (E_RNA) where: Base-Base interactions energy: -402.450 where: short stacking energy: -144.213 Base-Backbone interact. energy: 2.975 local terms energy: -129.013964 where: bonds (distance) C4'-P energy: -25.252 bonds (distance) P-C4' energy: -21.444 flat angles C4'-P-C4' energy: -25.712 flat angles P-C4'-P energy: -20.120 tors. eta vs tors. theta energy: -36.487 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -539.079297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.079297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.925335 (E_RNA) where: Base-Base interactions energy: -393.494 where: short stacking energy: -147.452 Base-Backbone interact. energy: -0.829 local terms energy: -145.603169 where: bonds (distance) C4'-P energy: -23.647 bonds (distance) P-C4' energy: -27.770 flat angles C4'-P-C4' energy: -32.846 flat angles P-C4'-P energy: -21.192 tors. eta vs tors. theta energy: -40.149 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: 7, replica: 4 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -500.858257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.858257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.233867 (E_RNA) where: Base-Base interactions energy: -367.069 where: short stacking energy: -131.911 Base-Backbone interact. energy: -0.021 local terms energy: -135.144466 where: bonds (distance) C4'-P energy: -22.521 bonds (distance) P-C4' energy: -22.754 flat angles C4'-P-C4' energy: -26.460 flat angles P-C4'-P energy: -21.935 tors. eta vs tors. theta energy: -41.474 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: 8, replica: 6 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -485.445807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.445807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.769873 (E_RNA) where: Base-Base interactions energy: -350.467 where: short stacking energy: -128.701 Base-Backbone interact. energy: 3.028 local terms energy: -141.330755 where: bonds (distance) C4'-P energy: -23.291 bonds (distance) P-C4' energy: -28.744 flat angles C4'-P-C4' energy: -29.452 flat angles P-C4'-P energy: -22.015 tors. eta vs tors. theta energy: -37.830 Dist. restrs. and SS energy: 3.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -432.061929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.061929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.466015 (E_RNA) where: Base-Base interactions energy: -322.234 where: short stacking energy: -112.537 Base-Backbone interact. energy: -0.035 local terms energy: -114.197156 where: bonds (distance) C4'-P energy: -22.207 bonds (distance) P-C4' energy: -13.483 flat angles C4'-P-C4' energy: -30.026 flat angles P-C4'-P energy: -20.259 tors. eta vs tors. theta energy: -28.223 Dist. restrs. and SS energy: 4.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -431.177462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.177462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.847034 (E_RNA) where: Base-Base interactions energy: -308.910 where: short stacking energy: -115.134 Base-Backbone interact. energy: -0.173 local terms energy: -131.763487 where: bonds (distance) C4'-P energy: -20.588 bonds (distance) P-C4' energy: -24.427 flat angles C4'-P-C4' energy: -26.248 flat angles P-C4'-P energy: -21.516 tors. eta vs tors. theta energy: -38.984 Dist. restrs. and SS energy: 9.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -589.858758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.858758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.184850 (E_RNA) where: Base-Base interactions energy: -426.490 where: short stacking energy: -164.937 Base-Backbone interact. energy: -0.002 local terms energy: -163.692867 where: bonds (distance) C4'-P energy: -25.245 bonds (distance) P-C4' energy: -28.057 flat angles C4'-P-C4' energy: -32.939 flat angles P-C4'-P energy: -27.040 tors. eta vs tors. theta energy: -50.412 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -571.715641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.715641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.801431 (E_RNA) where: Base-Base interactions energy: -415.244 where: short stacking energy: -156.451 Base-Backbone interact. energy: -0.184 local terms energy: -156.373757 where: bonds (distance) C4'-P energy: -28.815 bonds (distance) P-C4' energy: -21.955 flat angles C4'-P-C4' energy: -34.592 flat angles P-C4'-P energy: -26.637 tors. eta vs tors. theta energy: -44.375 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -580.130809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.130809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.409528 (E_RNA) where: Base-Base interactions energy: -419.122 where: short stacking energy: -161.677 Base-Backbone interact. energy: -0.005 local terms energy: -161.282215 where: bonds (distance) C4'-P energy: -21.606 bonds (distance) P-C4' energy: -33.919 flat angles C4'-P-C4' energy: -32.792 flat angles P-C4'-P energy: -25.260 tors. eta vs tors. theta energy: -47.706 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -518.461080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.461080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.295167 (E_RNA) where: Base-Base interactions energy: -383.783 where: short stacking energy: -139.018 Base-Backbone interact. energy: 0.987 local terms energy: -136.499112 where: bonds (distance) C4'-P energy: -20.265 bonds (distance) P-C4' energy: -30.020 flat angles C4'-P-C4' energy: -27.160 flat angles P-C4'-P energy: -21.206 tors. eta vs tors. theta energy: -37.848 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: 5, replica: 9 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -535.394641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.394641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.887437 (E_RNA) where: Base-Base interactions energy: -395.588 where: short stacking energy: -142.961 Base-Backbone interact. energy: -0.623 local terms energy: -139.675946 where: bonds (distance) C4'-P energy: -22.981 bonds (distance) P-C4' energy: -29.407 flat angles C4'-P-C4' energy: -28.320 flat angles P-C4'-P energy: -22.516 tors. eta vs tors. theta energy: -36.452 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -505.296571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.296571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.240956 (E_RNA) where: Base-Base interactions energy: -363.643 where: short stacking energy: -141.189 Base-Backbone interact. energy: 0.196 local terms energy: -144.793987 where: bonds (distance) C4'-P energy: -30.151 bonds (distance) P-C4' energy: -23.948 flat angles C4'-P-C4' energy: -29.273 flat angles P-C4'-P energy: -19.861 tors. eta vs tors. theta energy: -41.561 Dist. restrs. and SS energy: 2.944 (S_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: 40 Temperature: 1.200000 Total energy: -491.516956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.516956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.182593 (E_RNA) where: Base-Base interactions energy: -358.562 where: short stacking energy: -137.651 Base-Backbone interact. energy: 1.488 local terms energy: -137.108651 where: bonds (distance) C4'-P energy: -24.176 bonds (distance) P-C4' energy: -25.958 flat angles C4'-P-C4' energy: -25.756 flat angles P-C4'-P energy: -22.616 tors. eta vs tors. theta energy: -38.603 Dist. restrs. and SS energy: 2.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -492.357527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.357527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.804952 (E_RNA) where: Base-Base interactions energy: -361.938 where: short stacking energy: -142.293 Base-Backbone interact. energy: -0.121 local terms energy: -136.745335 where: bonds (distance) C4'-P energy: -24.615 bonds (distance) P-C4' energy: -21.552 flat angles C4'-P-C4' energy: -27.290 flat angles P-C4'-P energy: -19.093 tors. eta vs tors. theta energy: -44.196 Dist. restrs. and SS energy: 6.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -412.088225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.088225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.433974 (E_RNA) where: Base-Base interactions energy: -304.761 where: short stacking energy: -108.975 Base-Backbone interact. energy: -1.271 local terms energy: -114.402223 where: bonds (distance) C4'-P energy: -18.905 bonds (distance) P-C4' energy: -18.315 flat angles C4'-P-C4' energy: -29.017 flat angles P-C4'-P energy: -20.554 tors. eta vs tors. theta energy: -27.611 Dist. restrs. and SS energy: 8.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -445.542868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.542868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.023979 (E_RNA) where: Base-Base interactions energy: -342.385 where: short stacking energy: -128.639 Base-Backbone interact. energy: -0.916 local terms energy: -109.722822 where: bonds (distance) C4'-P energy: -7.718 bonds (distance) P-C4' energy: -24.121 flat angles C4'-P-C4' energy: -31.257 flat angles P-C4'-P energy: -9.535 tors. eta vs tors. theta energy: -37.092 Dist. restrs. and SS energy: 7.481 (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: 1 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -578.983248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.983248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.087262 (E_RNA) where: Base-Base interactions energy: -424.033 where: short stacking energy: -160.990 Base-Backbone interact. energy: 0.318 local terms energy: -155.372450 where: bonds (distance) C4'-P energy: -28.425 bonds (distance) P-C4' energy: -22.012 flat angles C4'-P-C4' energy: -32.782 flat angles P-C4'-P energy: -22.511 tors. eta vs tors. theta energy: -49.642 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -576.748826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.748826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.946643 (E_RNA) where: Base-Base interactions energy: -416.169 where: short stacking energy: -153.080 Base-Backbone interact. energy: -0.384 local terms energy: -160.393912 where: bonds (distance) C4'-P energy: -24.878 bonds (distance) P-C4' energy: -30.762 flat angles C4'-P-C4' energy: -35.277 flat angles P-C4'-P energy: -25.471 tors. eta vs tors. theta energy: -44.006 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -582.749864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.749864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.872727 (E_RNA) where: Base-Base interactions energy: -431.334 where: short stacking energy: -165.237 Base-Backbone interact. energy: 2.383 local terms energy: -153.922478 where: bonds (distance) C4'-P energy: -22.086 bonds (distance) P-C4' energy: -27.971 flat angles C4'-P-C4' energy: -33.997 flat angles P-C4'-P energy: -19.917 tors. eta vs tors. theta energy: -49.952 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -540.829597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.829597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.050418 (E_RNA) where: Base-Base interactions energy: -399.805 where: short stacking energy: -144.812 Base-Backbone interact. energy: -1.071 local terms energy: -140.174045 where: bonds (distance) C4'-P energy: -21.564 bonds (distance) P-C4' energy: -26.423 flat angles C4'-P-C4' energy: -29.007 flat angles P-C4'-P energy: -22.172 tors. eta vs tors. theta energy: -41.009 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: 3 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -531.485418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.485418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.867031 (E_RNA) where: Base-Base interactions energy: -387.186 where: short stacking energy: -142.787 Base-Backbone interact. energy: -0.120 local terms energy: -144.561164 where: bonds (distance) C4'-P energy: -25.825 bonds (distance) P-C4' energy: -24.456 flat angles C4'-P-C4' energy: -32.541 flat angles P-C4'-P energy: -19.217 tors. eta vs tors. theta energy: -42.522 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: 6, replica: 5 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -507.449415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.449415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.656994 (E_RNA) where: Base-Base interactions energy: -370.641 where: short stacking energy: -129.820 Base-Backbone interact. energy: -0.032 local terms energy: -136.984642 where: bonds (distance) C4'-P energy: -24.517 bonds (distance) P-C4' energy: -28.335 flat angles C4'-P-C4' energy: -25.329 flat angles P-C4'-P energy: -18.726 tors. eta vs tors. theta energy: -40.078 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: 6 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -494.102533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.102533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.805410 (E_RNA) where: Base-Base interactions energy: -358.584 where: short stacking energy: -121.925 Base-Backbone interact. energy: 2.351 local terms energy: -138.571986 where: bonds (distance) C4'-P energy: -23.048 bonds (distance) P-C4' energy: -30.617 flat angles C4'-P-C4' energy: -26.023 flat angles P-C4'-P energy: -20.399 tors. eta vs tors. theta energy: -38.486 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -412.029318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.029318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.713389 (E_RNA) where: Base-Base interactions energy: -293.601 where: short stacking energy: -105.785 Base-Backbone interact. energy: -1.670 local terms energy: -125.442696 where: bonds (distance) C4'-P energy: -24.847 bonds (distance) P-C4' energy: -28.432 flat angles C4'-P-C4' energy: -22.024 flat angles P-C4'-P energy: -21.309 tors. eta vs tors. theta energy: -28.830 Dist. restrs. and SS energy: 8.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -497.886953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.886953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.587780 (E_RNA) where: Base-Base interactions energy: -358.051 where: short stacking energy: -139.328 Base-Backbone interact. energy: -0.035 local terms energy: -143.502003 where: bonds (distance) C4'-P energy: -26.014 bonds (distance) P-C4' energy: -26.819 flat angles C4'-P-C4' energy: -29.482 flat angles P-C4'-P energy: -16.928 tors. eta vs tors. theta energy: -44.259 Dist. restrs. and SS energy: 3.701 (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: 2 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -432.294945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.294945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.794110 (E_RNA) where: Base-Base interactions energy: -319.047 where: short stacking energy: -116.065 Base-Backbone interact. energy: -0.240 local terms energy: -118.507140 where: bonds (distance) C4'-P energy: -21.156 bonds (distance) P-C4' energy: -17.738 flat angles C4'-P-C4' energy: -27.384 flat angles P-C4'-P energy: -16.333 tors. eta vs tors. theta energy: -35.897 Dist. restrs. and SS energy: 5.499 (S_DIST_RNA) chem. 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: -595.200875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.200875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.376259 (E_RNA) where: Base-Base interactions energy: -433.311 where: short stacking energy: -162.797 Base-Backbone interact. energy: -0.000 local terms energy: -162.065121 where: bonds (distance) C4'-P energy: -27.778 bonds (distance) P-C4' energy: -26.896 flat angles C4'-P-C4' energy: -32.210 flat angles P-C4'-P energy: -23.468 tors. eta vs tors. theta energy: -51.713 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: 8 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -580.028098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.028098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.199985 (E_RNA) where: Base-Base interactions energy: -418.796 where: short stacking energy: -156.257 Base-Backbone interact. energy: 0.648 local terms energy: -162.052641 where: bonds (distance) C4'-P energy: -32.338 bonds (distance) P-C4' energy: -26.473 flat angles C4'-P-C4' energy: -31.737 flat angles P-C4'-P energy: -26.198 tors. eta vs tors. theta energy: -45.307 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -547.281765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.281765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.450840 (E_RNA) where: Base-Base interactions energy: -397.257 where: short stacking energy: -142.505 Base-Backbone interact. energy: 0.985 local terms energy: -151.178872 where: bonds (distance) C4'-P energy: -28.458 bonds (distance) P-C4' energy: -28.832 flat angles C4'-P-C4' energy: -31.236 flat angles P-C4'-P energy: -21.267 tors. eta vs tors. theta energy: -41.387 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -577.872795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.872795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.424902 (E_RNA) where: Base-Base interactions energy: -428.643 where: short stacking energy: -163.917 Base-Backbone interact. energy: -0.005 local terms energy: -149.777301 where: bonds (distance) C4'-P energy: -25.228 bonds (distance) P-C4' energy: -27.342 flat angles C4'-P-C4' energy: -34.208 flat angles P-C4'-P energy: -14.419 tors. eta vs tors. theta energy: -48.581 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -509.223651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.223651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.086082 (E_RNA) where: Base-Base interactions energy: -367.361 where: short stacking energy: -135.486 Base-Backbone interact. energy: -0.243 local terms energy: -142.481768 where: bonds (distance) C4'-P energy: -22.649 bonds (distance) P-C4' energy: -26.775 flat angles C4'-P-C4' energy: -28.988 flat angles P-C4'-P energy: -26.150 tors. eta vs tors. theta energy: -37.920 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: 6, replica: 3 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -506.413324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.413324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.928270 (E_RNA) where: Base-Base interactions energy: -373.127 where: short stacking energy: -134.925 Base-Backbone interact. energy: 0.954 local terms energy: -134.755679 where: bonds (distance) C4'-P energy: -26.035 bonds (distance) P-C4' energy: -21.188 flat angles C4'-P-C4' energy: -28.306 flat angles P-C4'-P energy: -16.258 tors. eta vs tors. theta energy: -42.968 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -497.185737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.185737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.911152 (E_RNA) where: Base-Base interactions energy: -361.756 where: short stacking energy: -128.104 Base-Backbone interact. energy: -0.047 local terms energy: -136.108608 where: bonds (distance) C4'-P energy: -24.023 bonds (distance) P-C4' energy: -28.188 flat angles C4'-P-C4' energy: -28.037 flat angles P-C4'-P energy: -18.636 tors. eta vs tors. theta energy: -37.225 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -416.085941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.085941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.417216 (E_RNA) where: Base-Base interactions energy: -293.841 where: short stacking energy: -106.625 Base-Backbone interact. energy: 1.782 local terms energy: -130.358340 where: bonds (distance) C4'-P energy: -24.302 bonds (distance) P-C4' energy: -28.586 flat angles C4'-P-C4' energy: -29.603 flat angles P-C4'-P energy: -21.522 tors. eta vs tors. theta energy: -26.346 Dist. restrs. and SS energy: 6.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -541.015508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.015508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.579581 (E_RNA) where: Base-Base interactions energy: -400.184 where: short stacking energy: -150.895 Base-Backbone interact. energy: -0.156 local terms energy: -141.239345 where: bonds (distance) C4'-P energy: -23.151 bonds (distance) P-C4' energy: -25.540 flat angles C4'-P-C4' energy: -24.597 flat angles P-C4'-P energy: -20.761 tors. eta vs tors. theta energy: -47.192 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -433.579130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.579130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.736598 (E_RNA) where: Base-Base interactions energy: -322.148 where: short stacking energy: -124.424 Base-Backbone interact. energy: -0.498 local terms energy: -117.090305 where: bonds (distance) C4'-P energy: -22.078 bonds (distance) P-C4' energy: -23.389 flat angles C4'-P-C4' energy: -19.432 flat angles P-C4'-P energy: -15.364 tors. eta vs tors. theta energy: -36.828 Dist. restrs. and SS energy: 6.157 (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: 1 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -593.620257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.620257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.630503 (E_RNA) where: Base-Base interactions energy: -433.240 where: short stacking energy: -163.739 Base-Backbone interact. energy: -0.001 local terms energy: -160.390101 where: bonds (distance) C4'-P energy: -26.796 bonds (distance) P-C4' energy: -26.748 flat angles C4'-P-C4' energy: -30.475 flat angles P-C4'-P energy: -25.392 tors. eta vs tors. theta energy: -50.979 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -571.127952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.127952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.359715 (E_RNA) where: Base-Base interactions energy: -419.556 where: short stacking energy: -155.870 Base-Backbone interact. energy: -0.006 local terms energy: -151.797884 where: bonds (distance) C4'-P energy: -25.407 bonds (distance) P-C4' energy: -28.959 flat angles C4'-P-C4' energy: -34.131 flat angles P-C4'-P energy: -20.532 tors. eta vs tors. theta energy: -42.769 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -534.130867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.130867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.703829 (E_RNA) where: Base-Base interactions energy: -391.212 where: short stacking energy: -140.891 Base-Backbone interact. energy: 2.935 local terms energy: -146.427095 where: bonds (distance) C4'-P energy: -25.711 bonds (distance) P-C4' energy: -30.546 flat angles C4'-P-C4' energy: -26.638 flat angles P-C4'-P energy: -23.186 tors. eta vs tors. theta energy: -40.346 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -506.903755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.903755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.434637 (E_RNA) where: Base-Base interactions energy: -375.179 where: short stacking energy: -140.528 Base-Backbone interact. energy: -0.280 local terms energy: -136.975494 where: bonds (distance) C4'-P energy: -21.465 bonds (distance) P-C4' energy: -23.748 flat angles C4'-P-C4' energy: -28.395 flat angles P-C4'-P energy: -22.177 tors. eta vs tors. theta energy: -41.190 Dist. restrs. and SS energy: 5.531 (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: 10 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -576.601725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.601725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.714719 (E_RNA) where: Base-Base interactions energy: -414.277 where: short stacking energy: -160.374 Base-Backbone interact. energy: -0.587 local terms energy: -161.850339 where: bonds (distance) C4'-P energy: -24.516 bonds (distance) P-C4' energy: -28.377 flat angles C4'-P-C4' energy: -35.339 flat angles P-C4'-P energy: -21.539 tors. eta vs tors. theta energy: -52.080 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: 3 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -510.027478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.027478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.325780 (E_RNA) where: Base-Base interactions energy: -388.745 where: short stacking energy: -140.477 Base-Backbone interact. energy: -0.331 local terms energy: -121.249620 where: bonds (distance) C4'-P energy: -18.862 bonds (distance) P-C4' energy: -20.363 flat angles C4'-P-C4' energy: -25.131 flat angles P-C4'-P energy: -15.275 tors. eta vs tors. theta energy: -41.619 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: 7, replica: 6 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -496.539870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.539870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.922565 (E_RNA) where: Base-Base interactions energy: -364.934 where: short stacking energy: -137.878 Base-Backbone interact. energy: -0.025 local terms energy: -133.963495 where: bonds (distance) C4'-P energy: -25.948 bonds (distance) P-C4' energy: -20.761 flat angles C4'-P-C4' energy: -28.807 flat angles P-C4'-P energy: -18.255 tors. eta vs tors. theta energy: -40.193 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: 8, replica: 4 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -547.565745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.565745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.700959 (E_RNA) where: Base-Base interactions energy: -405.267 where: short stacking energy: -146.062 Base-Backbone interact. energy: -0.002 local terms energy: -143.056254 where: bonds (distance) C4'-P energy: -21.570 bonds (distance) P-C4' energy: -21.375 flat angles C4'-P-C4' energy: -30.980 flat angles P-C4'-P energy: -19.500 tors. eta vs tors. theta energy: -49.632 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.625 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -407.448300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.448300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.360130 (E_RNA) where: Base-Base interactions energy: -296.080 where: short stacking energy: -106.984 Base-Backbone interact. energy: 0.180 local terms energy: -118.019655 where: bonds (distance) C4'-P energy: -23.904 bonds (distance) P-C4' energy: -22.301 flat angles C4'-P-C4' energy: -29.758 flat angles P-C4'-P energy: -13.683 tors. eta vs tors. theta energy: -28.373 Dist. restrs. and SS energy: 5.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.559 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -421.480223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.480223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.293998 (E_RNA) where: Base-Base interactions energy: -312.684 where: short stacking energy: -112.616 Base-Backbone interact. energy: 1.517 local terms energy: -118.126370 where: bonds (distance) C4'-P energy: -21.629 bonds (distance) P-C4' energy: -20.099 flat angles C4'-P-C4' energy: -23.736 flat angles P-C4'-P energy: -16.512 tors. eta vs tors. theta energy: -36.150 Dist. restrs. and SS energy: 7.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -584.737544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.737544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.743474 (E_RNA) where: Base-Base interactions energy: -421.815 where: short stacking energy: -155.177 Base-Backbone interact. energy: -0.189 local terms energy: -162.739141 where: bonds (distance) C4'-P energy: -29.389 bonds (distance) P-C4' energy: -30.953 flat angles C4'-P-C4' energy: -32.232 flat angles P-C4'-P energy: -25.743 tors. eta vs tors. theta energy: -44.422 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -587.201898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.201898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.391107 (E_RNA) where: Base-Base interactions energy: -424.264 where: short stacking energy: -160.947 Base-Backbone interact. energy: -0.002 local terms energy: -163.124783 where: bonds (distance) C4'-P energy: -32.580 bonds (distance) P-C4' energy: -25.360 flat angles C4'-P-C4' energy: -32.370 flat angles P-C4'-P energy: -22.743 tors. eta vs tors. theta energy: -50.071 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -545.393086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.393086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.828705 (E_RNA) where: Base-Base interactions energy: -397.231 where: short stacking energy: -148.595 Base-Backbone interact. energy: -0.499 local terms energy: -148.098792 where: bonds (distance) C4'-P energy: -23.801 bonds (distance) P-C4' energy: -29.777 flat angles C4'-P-C4' energy: -34.075 flat angles P-C4'-P energy: -21.503 tors. eta vs tors. theta energy: -38.944 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: 5 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -534.264400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.264400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.777561 (E_RNA) where: Base-Base interactions energy: -391.027 where: short stacking energy: -144.712 Base-Backbone interact. energy: 0.199 local terms energy: -145.950316 where: bonds (distance) C4'-P energy: -27.258 bonds (distance) P-C4' energy: -24.795 flat angles C4'-P-C4' energy: -29.862 flat angles P-C4'-P energy: -21.160 tors. eta vs tors. theta energy: -42.876 Dist. restrs. and SS energy: 2.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -523.832736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.832736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.798979 (E_RNA) where: Base-Base interactions energy: -384.736 where: short stacking energy: -136.974 Base-Backbone interact. energy: -0.050 local terms energy: -140.012727 where: bonds (distance) C4'-P energy: -25.538 bonds (distance) P-C4' energy: -21.634 flat angles C4'-P-C4' energy: -30.709 flat angles P-C4'-P energy: -19.750 tors. eta vs tors. theta energy: -42.382 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: 6, replica: 10 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -567.128823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.128823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.454028 (E_RNA) where: Base-Base interactions energy: -415.842 where: short stacking energy: -154.652 Base-Backbone interact. energy: -0.001 local terms energy: -151.610959 where: bonds (distance) C4'-P energy: -19.383 bonds (distance) P-C4' energy: -28.224 flat angles C4'-P-C4' energy: -31.311 flat angles P-C4'-P energy: -23.499 tors. eta vs tors. theta energy: -49.194 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -555.147743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.147743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.278964 (E_RNA) where: Base-Base interactions energy: -405.160 where: short stacking energy: -151.725 Base-Backbone interact. energy: -0.032 local terms energy: -150.514013 where: bonds (distance) C4'-P energy: -26.574 bonds (distance) P-C4' energy: -24.715 flat angles C4'-P-C4' energy: -30.028 flat angles P-C4'-P energy: -20.618 tors. eta vs tors. theta energy: -48.578 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.427 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -472.899303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.899303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.114559 (E_RNA) where: Base-Base interactions energy: -347.238 where: short stacking energy: -129.754 Base-Backbone interact. energy: 0.734 local terms energy: -128.611020 where: bonds (distance) C4'-P energy: -16.987 bonds (distance) P-C4' energy: -32.010 flat angles C4'-P-C4' energy: -24.605 flat angles P-C4'-P energy: -16.179 tors. eta vs tors. theta energy: -38.830 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: 9, replica: 7 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -398.203783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.203783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.966661 (E_RNA) where: Base-Base interactions energy: -302.854 where: short stacking energy: -104.078 Base-Backbone interact. energy: 1.963 local terms energy: -105.169636 where: bonds (distance) C4'-P energy: -21.187 bonds (distance) P-C4' energy: -26.357 flat angles C4'-P-C4' energy: -18.112 flat angles P-C4'-P energy: -14.902 tors. eta vs tors. theta energy: -24.611 Dist. restrs. and SS energy: 6.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.094 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -429.282785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.282785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.435223 (E_RNA) where: Base-Base interactions energy: -306.358 where: short stacking energy: -116.460 Base-Backbone interact. energy: -0.241 local terms energy: -130.836171 where: bonds (distance) C4'-P energy: -25.138 bonds (distance) P-C4' energy: -25.473 flat angles C4'-P-C4' energy: -28.495 flat angles P-C4'-P energy: -14.082 tors. eta vs tors. theta energy: -37.648 Dist. restrs. and SS energy: 8.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -580.843078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.843078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.281699 (E_RNA) where: Base-Base interactions energy: -423.207 where: short stacking energy: -156.369 Base-Backbone interact. energy: 0.126 local terms energy: -158.200662 where: bonds (distance) C4'-P energy: -29.009 bonds (distance) P-C4' energy: -30.878 flat angles C4'-P-C4' energy: -31.616 flat angles P-C4'-P energy: -24.673 tors. eta vs tors. theta energy: -42.024 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -591.613853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.613853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.996754 (E_RNA) where: Base-Base interactions energy: -428.213 where: short stacking energy: -161.422 Base-Backbone interact. energy: -0.000 local terms energy: -164.117215 where: bonds (distance) C4'-P energy: -25.722 bonds (distance) P-C4' energy: -29.864 flat angles C4'-P-C4' energy: -34.804 flat angles P-C4'-P energy: -23.744 tors. eta vs tors. theta energy: -49.983 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.334 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -542.298539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.298539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.574852 (E_RNA) where: Base-Base interactions energy: -407.104 where: short stacking energy: -150.083 Base-Backbone interact. energy: -0.448 local terms energy: -135.022801 where: bonds (distance) C4'-P energy: -16.816 bonds (distance) P-C4' energy: -27.248 flat angles C4'-P-C4' energy: -34.330 flat angles P-C4'-P energy: -18.882 tors. eta vs tors. theta energy: -37.748 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: 4, replica: 5 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -534.046526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.046526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.568825 (E_RNA) where: Base-Base interactions energy: -389.776 where: short stacking energy: -141.978 Base-Backbone interact. energy: 2.090 local terms energy: -146.882741 where: bonds (distance) C4'-P energy: -27.609 bonds (distance) P-C4' energy: -27.008 flat angles C4'-P-C4' energy: -29.786 flat angles P-C4'-P energy: -23.444 tors. eta vs tors. theta energy: -39.035 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -525.329350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.329350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.198247 (E_RNA) where: Base-Base interactions energy: -387.326 where: short stacking energy: -142.560 Base-Backbone interact. energy: -0.039 local terms energy: -138.832707 where: bonds (distance) C4'-P energy: -25.030 bonds (distance) P-C4' energy: -28.614 flat angles C4'-P-C4' energy: -30.181 flat angles P-C4'-P energy: -16.731 tors. eta vs tors. theta energy: -38.276 Dist. restrs. and SS energy: 0.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -564.268082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.268082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.579502 (E_RNA) where: Base-Base interactions energy: -418.720 where: short stacking energy: -161.139 Base-Backbone interact. energy: 2.290 local terms energy: -148.765348 where: bonds (distance) C4'-P energy: -18.048 bonds (distance) P-C4' energy: -26.775 flat angles C4'-P-C4' energy: -29.988 flat angles P-C4'-P energy: -25.010 tors. eta vs tors. theta energy: -48.945 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.616 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -558.869370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.869370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.328831 (E_RNA) where: Base-Base interactions energy: -404.273 where: short stacking energy: -148.522 Base-Backbone interact. energy: -0.004 local terms energy: -155.051768 where: bonds (distance) C4'-P energy: -22.724 bonds (distance) P-C4' energy: -28.173 flat angles C4'-P-C4' energy: -30.870 flat angles P-C4'-P energy: -23.161 tors. eta vs tors. theta energy: -50.124 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -415.545688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.545688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.222998 (E_RNA) where: Base-Base interactions energy: -301.016 where: short stacking energy: -110.518 Base-Backbone interact. energy: 3.752 local terms energy: -126.358658 where: bonds (distance) C4'-P energy: -28.309 bonds (distance) P-C4' energy: -24.966 flat angles C4'-P-C4' energy: -26.245 flat angles P-C4'-P energy: -19.349 tors. eta vs tors. theta energy: -27.491 Dist. restrs. and SS energy: 6.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.400 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -476.600125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.600125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.720522 (E_RNA) where: Base-Base interactions energy: -350.694 where: short stacking energy: -139.914 Base-Backbone interact. energy: -0.085 local terms energy: -128.941689 where: bonds (distance) C4'-P energy: -16.784 bonds (distance) P-C4' energy: -30.024 flat angles C4'-P-C4' energy: -28.444 flat angles P-C4'-P energy: -17.092 tors. eta vs tors. theta energy: -36.598 Dist. restrs. and SS energy: 3.120 (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: 2 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -460.388652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.388652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.374348 (E_RNA) where: Base-Base interactions energy: -340.259 where: short stacking energy: -127.165 Base-Backbone interact. energy: -0.006 local terms energy: -125.108923 where: bonds (distance) C4'-P energy: -23.249 bonds (distance) P-C4' energy: -18.528 flat angles C4'-P-C4' energy: -26.478 flat angles P-C4'-P energy: -17.696 tors. eta vs tors. theta energy: -39.159 Dist. restrs. and SS energy: 4.986 (S_DIST_RNA) chem. 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: -592.575428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.575428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.958217 (E_RNA) where: Base-Base interactions energy: -431.364 where: short stacking energy: -165.093 Base-Backbone interact. energy: -0.002 local terms energy: -162.581105 where: bonds (distance) C4'-P energy: -26.718 bonds (distance) P-C4' energy: -26.912 flat angles C4'-P-C4' energy: -31.229 flat angles P-C4'-P energy: -25.910 tors. eta vs tors. theta energy: -51.812 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.988 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -570.387643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.387643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.804310 (E_RNA) where: Base-Base interactions energy: -415.894 where: short stacking energy: -158.823 Base-Backbone interact. energy: -0.396 local terms energy: -154.513541 where: bonds (distance) C4'-P energy: -31.344 bonds (distance) P-C4' energy: -28.981 flat angles C4'-P-C4' energy: -33.479 flat angles P-C4'-P energy: -18.551 tors. eta vs tors. theta energy: -42.159 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -546.511372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.511372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.111746 (E_RNA) where: Base-Base interactions energy: -394.948 where: short stacking energy: -142.735 Base-Backbone interact. energy: 1.446 local terms energy: -153.610083 where: bonds (distance) C4'-P energy: -27.037 bonds (distance) P-C4' energy: -27.099 flat angles C4'-P-C4' energy: -35.575 flat angles P-C4'-P energy: -22.004 tors. eta vs tors. theta energy: -41.895 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: 4, replica: 9 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -545.652722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.652722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.956062 (E_RNA) where: Base-Base interactions energy: -406.712 where: short stacking energy: -146.282 Base-Backbone interact. energy: -0.486 local terms energy: -138.757344 where: bonds (distance) C4'-P energy: -24.843 bonds (distance) P-C4' energy: -29.960 flat angles C4'-P-C4' energy: -28.289 flat angles P-C4'-P energy: -20.396 tors. eta vs tors. theta energy: -35.270 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -572.943159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.943159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.081820 (E_RNA) where: Base-Base interactions energy: -414.650 where: short stacking energy: -157.365 Base-Backbone interact. energy: -0.003 local terms energy: -158.482281 where: bonds (distance) C4'-P energy: -20.993 bonds (distance) P-C4' energy: -27.594 flat angles C4'-P-C4' energy: -34.692 flat angles P-C4'-P energy: -26.870 tors. eta vs tors. theta energy: -48.334 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.054 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -525.499388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.499388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.072196 (E_RNA) where: Base-Base interactions energy: -392.485 where: short stacking energy: -147.195 Base-Backbone interact. energy: -0.093 local terms energy: -133.494582 where: bonds (distance) C4'-P energy: -26.334 bonds (distance) P-C4' energy: -28.314 flat angles C4'-P-C4' energy: -23.511 flat angles P-C4'-P energy: -13.761 tors. eta vs tors. theta energy: -41.574 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -555.124379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.124379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.332677 (E_RNA) where: Base-Base interactions energy: -408.276 where: short stacking energy: -154.293 Base-Backbone interact. energy: -0.003 local terms energy: -147.053825 where: bonds (distance) C4'-P energy: -18.940 bonds (distance) P-C4' energy: -22.595 flat angles C4'-P-C4' energy: -30.395 flat angles P-C4'-P energy: -26.054 tors. eta vs tors. theta energy: -49.071 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: 7 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -435.827441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.827441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.087409 (E_RNA) where: Base-Base interactions energy: -322.263 where: short stacking energy: -119.935 Base-Backbone interact. energy: 9.381 local terms energy: -129.205428 where: bonds (distance) C4'-P energy: -21.780 bonds (distance) P-C4' energy: -17.779 flat angles C4'-P-C4' energy: -33.582 flat angles P-C4'-P energy: -24.944 tors. eta vs tors. theta energy: -31.120 Dist. restrs. and SS energy: 6.260 (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: 2 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -522.990910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.990910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.099596 (E_RNA) where: Base-Base interactions energy: -390.757 where: short stacking energy: -144.890 Base-Backbone interact. energy: -0.005 local terms energy: -132.337141 where: bonds (distance) C4'-P energy: -23.548 bonds (distance) P-C4' energy: -27.367 flat angles C4'-P-C4' energy: -26.202 flat angles P-C4'-P energy: -12.613 tors. eta vs tors. theta energy: -42.608 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -476.109005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.109005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.856018 (E_RNA) where: Base-Base interactions energy: -375.465 where: short stacking energy: -134.608 Base-Backbone interact. energy: 3.149 local terms energy: -104.539700 where: bonds (distance) C4'-P energy: -9.447 bonds (distance) P-C4' energy: -16.840 flat angles C4'-P-C4' energy: -22.266 flat angles P-C4'-P energy: -18.895 tors. eta vs tors. theta energy: -37.091 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: 1, replica: 1 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -592.204161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.204161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.259126 (E_RNA) where: Base-Base interactions energy: -432.088 where: short stacking energy: -160.346 Base-Backbone interact. energy: -0.293 local terms energy: -160.508839 where: bonds (distance) C4'-P energy: -26.703 bonds (distance) P-C4' energy: -28.547 flat angles C4'-P-C4' energy: -33.295 flat angles P-C4'-P energy: -22.031 tors. eta vs tors. theta energy: -49.932 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.630 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -553.258913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.258913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.725988 (E_RNA) where: Base-Base interactions energy: -402.607 where: short stacking energy: -139.699 Base-Backbone interact. energy: 0.125 local terms energy: -151.244320 where: bonds (distance) C4'-P energy: -27.392 bonds (distance) P-C4' energy: -30.304 flat angles C4'-P-C4' energy: -33.248 flat angles P-C4'-P energy: -21.258 tors. eta vs tors. theta energy: -39.043 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: 8 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -568.449015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.449015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.648889 (E_RNA) where: Base-Base interactions energy: -418.585 where: short stacking energy: -160.436 Base-Backbone interact. energy: -0.949 local terms energy: -149.114253 where: bonds (distance) C4'-P energy: -26.090 bonds (distance) P-C4' energy: -24.541 flat angles C4'-P-C4' energy: -32.481 flat angles P-C4'-P energy: -21.129 tors. eta vs tors. theta energy: -44.873 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -575.534050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.534050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.608350 (E_RNA) where: Base-Base interactions energy: -421.360 where: short stacking energy: -155.238 Base-Backbone interact. energy: -0.001 local terms energy: -154.883651 where: bonds (distance) C4'-P energy: -19.100 bonds (distance) P-C4' energy: -31.436 flat angles C4'-P-C4' energy: -30.513 flat angles P-C4'-P energy: -24.680 tors. eta vs tors. theta energy: -49.154 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.637 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -519.958813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.958813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.463984 (E_RNA) where: Base-Base interactions energy: -378.325 where: short stacking energy: -138.554 Base-Backbone interact. energy: 0.340 local terms energy: -142.479248 where: bonds (distance) C4'-P energy: -29.469 bonds (distance) P-C4' energy: -20.185 flat angles C4'-P-C4' energy: -30.869 flat angles P-C4'-P energy: -22.834 tors. eta vs tors. theta energy: -39.124 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: 6, replica: 10 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -569.913203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.913203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.926737 (E_RNA) where: Base-Base interactions energy: -414.521 where: short stacking energy: -159.091 Base-Backbone interact. energy: -0.007 local terms energy: -156.399348 where: bonds (distance) C4'-P energy: -29.560 bonds (distance) P-C4' energy: -23.967 flat angles C4'-P-C4' energy: -30.899 flat angles P-C4'-P energy: -24.509 tors. eta vs tors. theta energy: -47.465 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: 7, replica: 3 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -539.844190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.844190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.321397 (E_RNA) where: Base-Base interactions energy: -392.144 where: short stacking energy: -145.580 Base-Backbone interact. energy: 0.151 local terms energy: -148.328014 where: bonds (distance) C4'-P energy: -28.768 bonds (distance) P-C4' energy: -24.756 flat angles C4'-P-C4' energy: -32.561 flat angles P-C4'-P energy: -19.922 tors. eta vs tors. theta energy: -42.321 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: 8, replica: 2 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -529.305235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.305235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.035710 (E_RNA) where: Base-Base interactions energy: -405.666 where: short stacking energy: -152.874 Base-Backbone interact. energy: -0.074 local terms energy: -124.295153 where: bonds (distance) C4'-P energy: -21.594 bonds (distance) P-C4' energy: -23.809 flat angles C4'-P-C4' energy: -25.972 flat angles P-C4'-P energy: -10.078 tors. eta vs tors. theta energy: -42.842 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -399.941305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.941305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.765684 (E_RNA) where: Base-Base interactions energy: -285.867 where: short stacking energy: -97.570 Base-Backbone interact. energy: 0.176 local terms energy: -120.074218 where: bonds (distance) C4'-P energy: -18.575 bonds (distance) P-C4' energy: -30.253 flat angles C4'-P-C4' energy: -23.493 flat angles P-C4'-P energy: -20.197 tors. eta vs tors. theta energy: -27.556 Dist. restrs. and SS energy: 5.824 (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: 6 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -478.996529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.996529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.081911 (E_RNA) where: Base-Base interactions energy: -361.970 where: short stacking energy: -135.324 Base-Backbone interact. energy: 1.634 local terms energy: -120.745849 where: bonds (distance) C4'-P energy: -20.850 bonds (distance) P-C4' energy: -15.827 flat angles C4'-P-C4' energy: -26.074 flat angles P-C4'-P energy: -19.797 tors. eta vs tors. theta energy: -38.198 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: 1 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -593.692998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.692998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.795091 (E_RNA) where: Base-Base interactions energy: -431.021 where: short stacking energy: -165.816 Base-Backbone interact. energy: -0.008 local terms energy: -163.063002 where: bonds (distance) C4'-P energy: -28.528 bonds (distance) P-C4' energy: -22.752 flat angles C4'-P-C4' energy: -36.885 flat angles P-C4'-P energy: -26.509 tors. eta vs tors. theta energy: -48.389 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.297 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -552.914307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.914307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.209017 (E_RNA) where: Base-Base interactions energy: -401.891 where: short stacking energy: -138.424 Base-Backbone interact. energy: 0.016 local terms energy: -151.334174 where: bonds (distance) C4'-P energy: -25.939 bonds (distance) P-C4' energy: -29.864 flat angles C4'-P-C4' energy: -29.814 flat angles P-C4'-P energy: -25.780 tors. eta vs tors. theta energy: -39.936 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -582.193027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.193027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.366940 (E_RNA) where: Base-Base interactions energy: -418.659 where: short stacking energy: -154.181 Base-Backbone interact. energy: -0.243 local terms energy: -165.255440 where: bonds (distance) C4'-P energy: -24.625 bonds (distance) P-C4' energy: -28.574 flat angles C4'-P-C4' energy: -35.514 flat angles P-C4'-P energy: -24.107 tors. eta vs tors. theta energy: -52.436 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.791 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -554.045614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.045614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.536414 (E_RNA) where: Base-Base interactions energy: -401.254 where: short stacking energy: -149.461 Base-Backbone interact. energy: -0.493 local terms energy: -152.789519 where: bonds (distance) C4'-P energy: -28.761 bonds (distance) P-C4' energy: -27.666 flat angles C4'-P-C4' energy: -31.057 flat angles P-C4'-P energy: -23.458 tors. eta vs tors. theta energy: -41.848 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: 5, replica: 10 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -565.954121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.954121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.120921 (E_RNA) where: Base-Base interactions energy: -414.747 where: short stacking energy: -153.568 Base-Backbone interact. energy: -0.123 local terms energy: -151.251176 where: bonds (distance) C4'-P energy: -24.603 bonds (distance) P-C4' energy: -23.850 flat angles C4'-P-C4' energy: -31.165 flat angles P-C4'-P energy: -24.092 tors. eta vs tors. theta energy: -47.541 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -531.331588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.331588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.222308 (E_RNA) where: Base-Base interactions energy: -398.047 where: short stacking energy: -144.276 Base-Backbone interact. energy: 3.464 local terms energy: -137.639561 where: bonds (distance) C4'-P energy: -25.451 bonds (distance) P-C4' energy: -25.833 flat angles C4'-P-C4' energy: -27.140 flat angles P-C4'-P energy: -20.870 tors. eta vs tors. theta energy: -38.345 Dist. restrs. and SS energy: 0.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -568.090375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.090375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.630214 (E_RNA) where: Base-Base interactions energy: -420.305 where: short stacking energy: -165.315 Base-Backbone interact. energy: -0.003 local terms energy: -148.321373 where: bonds (distance) C4'-P energy: -21.954 bonds (distance) P-C4' energy: -21.195 flat angles C4'-P-C4' energy: -26.845 flat angles P-C4'-P energy: -28.423 tors. eta vs tors. theta energy: -49.904 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -526.465259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.465259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.606981 (E_RNA) where: Base-Base interactions energy: -387.114 where: short stacking energy: -140.928 Base-Backbone interact. energy: 0.331 local terms energy: -139.823468 where: bonds (distance) C4'-P energy: -29.830 bonds (distance) P-C4' energy: -23.959 flat angles C4'-P-C4' energy: -24.819 flat angles P-C4'-P energy: -20.440 tors. eta vs tors. theta energy: -40.775 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -496.883611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.883611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.970377 (E_RNA) where: Base-Base interactions energy: -369.976 where: short stacking energy: -131.610 Base-Backbone interact. energy: 2.025 local terms energy: -130.019152 where: bonds (distance) C4'-P energy: -19.973 bonds (distance) P-C4' energy: -27.843 flat angles C4'-P-C4' energy: -26.127 flat angles P-C4'-P energy: -20.610 tors. eta vs tors. theta energy: -35.466 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: 7 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -389.553597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.553597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.060579 (E_RNA) where: Base-Base interactions energy: -285.700 where: short stacking energy: -99.481 Base-Backbone interact. energy: 0.617 local terms energy: -111.012352 where: bonds (distance) C4'-P energy: -17.002 bonds (distance) P-C4' energy: -29.096 flat angles C4'-P-C4' energy: -27.030 flat angles P-C4'-P energy: -16.758 tors. eta vs tors. theta energy: -21.126 Dist. restrs. and SS energy: 5.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.035 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -588.561932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.561932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.831537 (E_RNA) where: Base-Base interactions energy: -428.523 where: short stacking energy: -165.324 Base-Backbone interact. energy: -0.001 local terms energy: -161.395786 where: bonds (distance) C4'-P energy: -32.942 bonds (distance) P-C4' energy: -21.513 flat angles C4'-P-C4' energy: -34.709 flat angles P-C4'-P energy: -23.198 tors. eta vs tors. theta energy: -49.033 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.088 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -589.995075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.995075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.168052 (E_RNA) where: Base-Base interactions energy: -426.340 where: short stacking energy: -159.930 Base-Backbone interact. energy: -0.001 local terms energy: -165.753594 where: bonds (distance) C4'-P energy: -26.464 bonds (distance) P-C4' energy: -27.907 flat angles C4'-P-C4' energy: -33.992 flat angles P-C4'-P energy: -25.182 tors. eta vs tors. theta energy: -52.209 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.926 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -552.912322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.912322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.288215 (E_RNA) where: Base-Base interactions energy: -412.630 where: short stacking energy: -148.812 Base-Backbone interact. energy: -0.093 local terms energy: -140.565332 where: bonds (distance) C4'-P energy: -19.027 bonds (distance) P-C4' energy: -28.161 flat angles C4'-P-C4' energy: -30.420 flat angles P-C4'-P energy: -22.146 tors. eta vs tors. theta energy: -40.811 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: 4, replica: 10 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -573.365513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.365513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.459849 (E_RNA) where: Base-Base interactions energy: -412.465 where: short stacking energy: -162.451 Base-Backbone interact. energy: -0.000 local terms energy: -160.994189 where: bonds (distance) C4'-P energy: -27.698 bonds (distance) P-C4' energy: -25.144 flat angles C4'-P-C4' energy: -34.075 flat angles P-C4'-P energy: -24.476 tors. eta vs tors. theta energy: -49.601 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -558.872351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.872351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.970594 (E_RNA) where: Base-Base interactions energy: -398.020 where: short stacking energy: -146.195 Base-Backbone interact. energy: 0.099 local terms energy: -161.050080 where: bonds (distance) C4'-P energy: -33.926 bonds (distance) P-C4' energy: -29.067 flat angles C4'-P-C4' energy: -32.661 flat angles P-C4'-P energy: -22.694 tors. eta vs tors. theta energy: -42.702 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -566.550252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.550252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.783499 (E_RNA) where: Base-Base interactions energy: -412.140 where: short stacking energy: -155.784 Base-Backbone interact. energy: -0.247 local terms energy: -154.395808 where: bonds (distance) C4'-P energy: -22.874 bonds (distance) P-C4' energy: -29.572 flat angles C4'-P-C4' energy: -31.640 flat angles P-C4'-P energy: -20.781 tors. eta vs tors. theta energy: -49.529 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: 9 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -513.454266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.454266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.120751 (E_RNA) where: Base-Base interactions energy: -376.085 where: short stacking energy: -133.838 Base-Backbone interact. energy: 0.714 local terms energy: -138.749474 where: bonds (distance) C4'-P energy: -22.467 bonds (distance) P-C4' energy: -19.744 flat angles C4'-P-C4' energy: -32.578 flat angles P-C4'-P energy: -24.906 tors. eta vs tors. theta energy: -39.054 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -517.950312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.950312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.312734 (E_RNA) where: Base-Base interactions energy: -385.065 where: short stacking energy: -142.447 Base-Backbone interact. energy: 6.871 local terms energy: -140.118669 where: bonds (distance) C4'-P energy: -21.997 bonds (distance) P-C4' energy: -30.698 flat angles C4'-P-C4' energy: -30.668 flat angles P-C4'-P energy: -14.619 tors. eta vs tors. theta energy: -42.137 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: 6 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -472.401719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.401719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.345223 (E_RNA) where: Base-Base interactions energy: -347.080 where: short stacking energy: -131.789 Base-Backbone interact. energy: 2.402 local terms energy: -131.667199 where: bonds (distance) C4'-P energy: -21.333 bonds (distance) P-C4' energy: -29.619 flat angles C4'-P-C4' energy: -28.572 flat angles P-C4'-P energy: -12.901 tors. eta vs tors. theta energy: -39.242 Dist. restrs. and SS energy: 3.944 (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: 7 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -400.248481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.248481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.164026 (E_RNA) where: Base-Base interactions energy: -289.448 where: short stacking energy: -103.286 Base-Backbone interact. energy: -0.362 local terms energy: -115.353794 where: bonds (distance) C4'-P energy: -20.929 bonds (distance) P-C4' energy: -26.788 flat angles C4'-P-C4' energy: -21.633 flat angles P-C4'-P energy: -18.434 tors. eta vs tors. theta energy: -27.570 Dist. restrs. and SS energy: 4.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -601.321807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.321807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.426200 (E_RNA) where: Base-Base interactions energy: -432.086 where: short stacking energy: -167.733 Base-Backbone interact. energy: -0.003 local terms energy: -169.754566 where: bonds (distance) C4'-P energy: -24.312 bonds (distance) P-C4' energy: -31.608 flat angles C4'-P-C4' energy: -34.637 flat angles P-C4'-P energy: -26.343 tors. eta vs tors. theta energy: -52.855 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.417 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -594.048261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.048261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.329742 (E_RNA) where: Base-Base interactions energy: -427.210 where: short stacking energy: -167.072 Base-Backbone interact. energy: -0.001 local terms energy: -167.118043 where: bonds (distance) C4'-P energy: -28.423 bonds (distance) P-C4' energy: -32.834 flat angles C4'-P-C4' energy: -33.300 flat angles P-C4'-P energy: -23.725 tors. eta vs tors. theta energy: -48.835 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -548.312109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.312109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.418568 (E_RNA) where: Base-Base interactions energy: -397.917 where: short stacking energy: -142.520 Base-Backbone interact. energy: 0.340 local terms energy: -150.841880 where: bonds (distance) C4'-P energy: -29.009 bonds (distance) P-C4' energy: -32.078 flat angles C4'-P-C4' energy: -30.331 flat angles P-C4'-P energy: -19.899 tors. eta vs tors. theta energy: -39.526 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: 10 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -577.194395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.194395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.248978 (E_RNA) where: Base-Base interactions energy: -425.214 where: short stacking energy: -157.190 Base-Backbone interact. energy: -0.044 local terms energy: -151.990786 where: bonds (distance) C4'-P energy: -25.808 bonds (distance) P-C4' energy: -29.445 flat angles C4'-P-C4' energy: -28.993 flat angles P-C4'-P energy: -18.831 tors. eta vs tors. theta energy: -48.914 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -575.883331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.883331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.277393 (E_RNA) where: Base-Base interactions energy: -416.919 where: short stacking energy: -155.624 Base-Backbone interact. energy: -0.003 local terms energy: -159.356013 where: bonds (distance) C4'-P energy: -31.059 bonds (distance) P-C4' energy: -31.591 flat angles C4'-P-C4' energy: -29.349 flat angles P-C4'-P energy: -18.274 tors. eta vs tors. theta energy: -49.083 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -549.742543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.742543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.554726 (E_RNA) where: Base-Base interactions energy: -399.142 where: short stacking energy: -146.476 Base-Backbone interact. energy: -0.288 local terms energy: -151.125183 where: bonds (distance) C4'-P energy: -24.475 bonds (distance) P-C4' energy: -27.913 flat angles C4'-P-C4' energy: -30.584 flat angles P-C4'-P energy: -24.790 tors. eta vs tors. theta energy: -43.363 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: 3 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -526.229049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.229049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.929301 (E_RNA) where: Base-Base interactions energy: -384.638 where: short stacking energy: -142.315 Base-Backbone interact. energy: -0.145 local terms energy: -142.145887 where: bonds (distance) C4'-P energy: -21.085 bonds (distance) P-C4' energy: -27.333 flat angles C4'-P-C4' energy: -28.167 flat angles P-C4'-P energy: -23.448 tors. eta vs tors. theta energy: -42.113 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: 8, replica: 9 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -502.577788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.577788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.158396 (E_RNA) where: Base-Base interactions energy: -369.238 where: short stacking energy: -135.103 Base-Backbone interact. energy: -1.023 local terms energy: -133.897569 where: bonds (distance) C4'-P energy: -24.217 bonds (distance) P-C4' energy: -25.656 flat angles C4'-P-C4' energy: -25.598 flat angles P-C4'-P energy: -17.568 tors. eta vs tors. theta energy: -40.858 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: 9, replica: 6 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -488.023496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.023496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.797553 (E_RNA) where: Base-Base interactions energy: -375.953 where: short stacking energy: -138.045 Base-Backbone interact. energy: 5.037 local terms energy: -117.880940 where: bonds (distance) C4'-P energy: -21.068 bonds (distance) P-C4' energy: -25.908 flat angles C4'-P-C4' energy: -20.197 flat angles P-C4'-P energy: -13.313 tors. eta vs tors. theta energy: -37.394 Dist. restrs. and SS energy: 0.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -395.992333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.992333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.065572 (E_RNA) where: Base-Base interactions energy: -298.997 where: short stacking energy: -105.910 Base-Backbone interact. energy: 1.264 local terms energy: -106.453840 where: bonds (distance) C4'-P energy: -15.547 bonds (distance) P-C4' energy: -28.590 flat angles C4'-P-C4' energy: -26.015 flat angles P-C4'-P energy: -13.474 tors. eta vs tors. theta energy: -22.828 Dist. restrs. and SS energy: 8.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.122 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -598.429992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.429992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.886365 (E_RNA) where: Base-Base interactions energy: -432.578 where: short stacking energy: -168.830 Base-Backbone interact. energy: -0.008 local terms energy: -167.422691 where: bonds (distance) C4'-P energy: -30.710 bonds (distance) P-C4' energy: -29.375 flat angles C4'-P-C4' energy: -35.529 flat angles P-C4'-P energy: -20.809 tors. eta vs tors. theta energy: -51.000 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.122 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -591.489153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.489153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.606996 (E_RNA) where: Base-Base interactions energy: -421.594 where: short stacking energy: -164.196 Base-Backbone interact. energy: -0.002 local terms energy: -170.011236 where: bonds (distance) C4'-P energy: -29.935 bonds (distance) P-C4' energy: -30.674 flat angles C4'-P-C4' energy: -33.906 flat angles P-C4'-P energy: -24.947 tors. eta vs tors. theta energy: -50.550 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -543.446213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.446213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.644646 (E_RNA) where: Base-Base interactions energy: -396.819 where: short stacking energy: -145.994 Base-Backbone interact. energy: 1.553 local terms energy: -148.378868 where: bonds (distance) C4'-P energy: -22.553 bonds (distance) P-C4' energy: -24.912 flat angles C4'-P-C4' energy: -30.237 flat angles P-C4'-P energy: -28.071 tors. eta vs tors. theta energy: -42.606 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -573.432449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.432449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.691603 (E_RNA) where: Base-Base interactions energy: -417.120 where: short stacking energy: -153.203 Base-Backbone interact. energy: -0.002 local terms energy: -156.569735 where: bonds (distance) C4'-P energy: -26.117 bonds (distance) P-C4' energy: -30.735 flat angles C4'-P-C4' energy: -30.091 flat angles P-C4'-P energy: -21.139 tors. eta vs tors. theta energy: -48.487 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -575.392925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.392925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.628751 (E_RNA) where: Base-Base interactions energy: -424.146 where: short stacking energy: -164.922 Base-Backbone interact. energy: -0.001 local terms energy: -151.482055 where: bonds (distance) C4'-P energy: -26.334 bonds (distance) P-C4' energy: -22.509 flat angles C4'-P-C4' energy: -29.928 flat angles P-C4'-P energy: -23.266 tors. eta vs tors. theta energy: -49.445 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -521.384271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.384271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.814128 (E_RNA) where: Base-Base interactions energy: -375.752 where: short stacking energy: -138.846 Base-Backbone interact. energy: 0.189 local terms energy: -146.251004 where: bonds (distance) C4'-P energy: -23.342 bonds (distance) P-C4' energy: -27.504 flat angles C4'-P-C4' energy: -29.292 flat angles P-C4'-P energy: -23.878 tors. eta vs tors. theta energy: -42.234 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -537.200202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.200202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.632147 (E_RNA) where: Base-Base interactions energy: -389.422 where: short stacking energy: -142.003 Base-Backbone interact. energy: 0.898 local terms energy: -149.108483 where: bonds (distance) C4'-P energy: -24.727 bonds (distance) P-C4' energy: -29.735 flat angles C4'-P-C4' energy: -29.421 flat angles P-C4'-P energy: -22.459 tors. eta vs tors. theta energy: -42.766 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -500.889172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.889172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.127599 (E_RNA) where: Base-Base interactions energy: -366.982 where: short stacking energy: -125.839 Base-Backbone interact. energy: -0.045 local terms energy: -135.100317 where: bonds (distance) C4'-P energy: -25.262 bonds (distance) P-C4' energy: -28.148 flat angles C4'-P-C4' energy: -24.026 flat angles P-C4'-P energy: -17.834 tors. eta vs tors. theta energy: -39.830 Dist. restrs. and SS energy: 1.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -503.383542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.383542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.178147 (E_RNA) where: Base-Base interactions energy: -369.338 where: short stacking energy: -135.403 Base-Backbone interact. energy: -1.261 local terms energy: -133.578229 where: bonds (distance) C4'-P energy: -16.832 bonds (distance) P-C4' energy: -24.443 flat angles C4'-P-C4' energy: -31.327 flat angles P-C4'-P energy: -21.229 tors. eta vs tors. theta energy: -39.748 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: 7 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -397.246435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.246435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.330261 (E_RNA) where: Base-Base interactions energy: -292.484 where: short stacking energy: -103.374 Base-Backbone interact. energy: 0.569 local terms energy: -109.471893 where: bonds (distance) C4'-P energy: -20.211 bonds (distance) P-C4' energy: -18.486 flat angles C4'-P-C4' energy: -23.378 flat angles P-C4'-P energy: -20.640 tors. eta vs tors. theta energy: -26.756 Dist. restrs. and SS energy: 4.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.057 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -599.901897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.901897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.023907 (E_RNA) where: Base-Base interactions energy: -433.012 where: short stacking energy: -166.426 Base-Backbone interact. energy: -0.001 local terms energy: -167.699854 where: bonds (distance) C4'-P energy: -30.460 bonds (distance) P-C4' energy: -28.925 flat angles C4'-P-C4' energy: -34.399 flat angles P-C4'-P energy: -24.321 tors. eta vs tors. theta energy: -49.595 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.689 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -584.239793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.239793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.410035 (E_RNA) where: Base-Base interactions energy: -430.407 where: short stacking energy: -163.228 Base-Backbone interact. energy: -0.001 local terms energy: -154.853596 where: bonds (distance) C4'-P energy: -23.917 bonds (distance) P-C4' energy: -32.753 flat angles C4'-P-C4' energy: -29.991 flat angles P-C4'-P energy: -18.346 tors. eta vs tors. theta energy: -49.848 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.851 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -564.823074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.823074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.271724 (E_RNA) where: Base-Base interactions energy: -409.506 where: short stacking energy: -155.696 Base-Backbone interact. energy: -0.731 local terms energy: -155.034736 where: bonds (distance) C4'-P energy: -29.196 bonds (distance) P-C4' energy: -20.902 flat angles C4'-P-C4' energy: -34.790 flat angles P-C4'-P energy: -24.010 tors. eta vs tors. theta energy: -46.136 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: 5 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -533.746451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.746451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.905135 (E_RNA) where: Base-Base interactions energy: -394.525 where: short stacking energy: -139.551 Base-Backbone interact. energy: -0.163 local terms energy: -139.216518 where: bonds (distance) C4'-P energy: -24.084 bonds (distance) P-C4' energy: -25.517 flat angles C4'-P-C4' energy: -26.827 flat angles P-C4'-P energy: -23.343 tors. eta vs tors. theta energy: -39.445 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -575.033878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.033878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.365538 (E_RNA) where: Base-Base interactions energy: -415.221 where: short stacking energy: -161.087 Base-Backbone interact. energy: -0.005 local terms energy: -160.139004 where: bonds (distance) C4'-P energy: -26.925 bonds (distance) P-C4' energy: -30.957 flat angles C4'-P-C4' energy: -33.189 flat angles P-C4'-P energy: -21.653 tors. eta vs tors. theta energy: -47.415 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -527.549645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.549645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.317106 (E_RNA) where: Base-Base interactions energy: -384.708 where: short stacking energy: -142.631 Base-Backbone interact. energy: -0.042 local terms energy: -143.567232 where: bonds (distance) C4'-P energy: -23.804 bonds (distance) P-C4' energy: -29.886 flat angles C4'-P-C4' energy: -29.564 flat angles P-C4'-P energy: -19.464 tors. eta vs tors. theta energy: -40.850 Dist. restrs. and SS energy: 0.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -513.502040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.502040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.963310 (E_RNA) where: Base-Base interactions energy: -363.114 where: short stacking energy: -135.582 Base-Backbone interact. energy: 0.629 local terms energy: -152.478496 where: bonds (distance) C4'-P energy: -28.090 bonds (distance) P-C4' energy: -28.593 flat angles C4'-P-C4' energy: -33.078 flat angles P-C4'-P energy: -20.699 tors. eta vs tors. theta energy: -42.019 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: 8, replica: 8 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -520.862844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.862844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.673217 (E_RNA) where: Base-Base interactions energy: -382.217 where: short stacking energy: -136.258 Base-Backbone interact. energy: 0.286 local terms energy: -139.741891 where: bonds (distance) C4'-P energy: -22.398 bonds (distance) P-C4' energy: -30.359 flat angles C4'-P-C4' energy: -25.368 flat angles P-C4'-P energy: -21.077 tors. eta vs tors. theta energy: -40.540 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: 9 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -491.776258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.776258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.522981 (E_RNA) where: Base-Base interactions energy: -359.822 where: short stacking energy: -126.969 Base-Backbone interact. energy: 0.945 local terms energy: -133.645373 where: bonds (distance) C4'-P energy: -19.414 bonds (distance) P-C4' energy: -29.658 flat angles C4'-P-C4' energy: -27.415 flat angles P-C4'-P energy: -18.079 tors. eta vs tors. theta energy: -39.080 Dist. restrs. and SS energy: 0.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -400.325725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.325725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.904761 (E_RNA) where: Base-Base interactions energy: -293.513 where: short stacking energy: -106.161 Base-Backbone interact. energy: -1.065 local terms energy: -114.171839 where: bonds (distance) C4'-P energy: -18.353 bonds (distance) P-C4' energy: -30.623 flat angles C4'-P-C4' energy: -25.090 flat angles P-C4'-P energy: -12.109 tors. eta vs tors. theta energy: -27.996 Dist. restrs. and SS energy: 5.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.845 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -608.494216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.494216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.674521 (E_RNA) where: Base-Base interactions energy: -437.157 where: short stacking energy: -167.111 Base-Backbone interact. energy: -0.001 local terms energy: -171.729352 where: bonds (distance) C4'-P energy: -29.463 bonds (distance) P-C4' energy: -29.887 flat angles C4'-P-C4' energy: -34.791 flat angles P-C4'-P energy: -26.078 tors. eta vs tors. theta energy: -51.511 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.213 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -595.799767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.799767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.884685 (E_RNA) where: Base-Base interactions energy: -432.004 where: short stacking energy: -161.892 Base-Backbone interact. energy: -0.002 local terms energy: -163.878325 where: bonds (distance) C4'-P energy: -25.713 bonds (distance) P-C4' energy: -25.345 flat angles C4'-P-C4' energy: -35.027 flat angles P-C4'-P energy: -26.553 tors. eta vs tors. theta energy: -51.239 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: 2 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -574.531385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.531385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.732430 (E_RNA) where: Base-Base interactions energy: -409.764 where: short stacking energy: -155.270 Base-Backbone interact. energy: -0.002 local terms energy: -164.966401 where: bonds (distance) C4'-P energy: -24.242 bonds (distance) P-C4' energy: -31.429 flat angles C4'-P-C4' energy: -35.206 flat angles P-C4'-P energy: -26.450 tors. eta vs tors. theta energy: -47.640 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -584.458201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.458201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.570622 (E_RNA) where: Base-Base interactions energy: -432.545 where: short stacking energy: -164.551 Base-Backbone interact. energy: -0.001 local terms energy: -152.023874 where: bonds (distance) C4'-P energy: -21.949 bonds (distance) P-C4' energy: -22.898 flat angles C4'-P-C4' energy: -33.452 flat angles P-C4'-P energy: -23.032 tors. eta vs tors. theta energy: -50.694 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: 5 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -533.764525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.764525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.968593 (E_RNA) where: Base-Base interactions energy: -390.484 where: short stacking energy: -146.231 Base-Backbone interact. energy: -0.116 local terms energy: -143.367908 where: bonds (distance) C4'-P energy: -23.267 bonds (distance) P-C4' energy: -22.596 flat angles C4'-P-C4' energy: -34.406 flat angles P-C4'-P energy: -22.058 tors. eta vs tors. theta energy: -41.040 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: 6 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -510.518971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.518971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.044274 (E_RNA) where: Base-Base interactions energy: -375.035 where: short stacking energy: -139.934 Base-Backbone interact. energy: -0.105 local terms energy: -136.904163 where: bonds (distance) C4'-P energy: -25.841 bonds (distance) P-C4' energy: -27.338 flat angles C4'-P-C4' energy: -23.394 flat angles P-C4'-P energy: -20.595 tors. eta vs tors. theta energy: -39.736 Dist. restrs. and SS energy: 1.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -523.425517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.425517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.229393 (E_RNA) where: Base-Base interactions energy: -386.221 where: short stacking energy: -144.855 Base-Backbone interact. energy: 2.132 local terms energy: -140.141108 where: bonds (distance) C4'-P energy: -24.942 bonds (distance) P-C4' energy: -26.204 flat angles C4'-P-C4' energy: -29.986 flat angles P-C4'-P energy: -17.764 tors. eta vs tors. theta energy: -41.245 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: 53 Temperature: 1.250000 Total energy: -543.236103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.236103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.824613 (E_RNA) where: Base-Base interactions energy: -404.785 where: short stacking energy: -153.479 Base-Backbone interact. energy: 7.559 local terms energy: -146.598149 where: bonds (distance) C4'-P energy: -25.872 bonds (distance) P-C4' energy: -16.905 flat angles C4'-P-C4' energy: -29.198 flat angles P-C4'-P energy: -24.191 tors. eta vs tors. theta energy: -50.432 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -487.139593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.139593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.500209 (E_RNA) where: Base-Base interactions energy: -372.315 where: short stacking energy: -136.000 Base-Backbone interact. energy: -0.945 local terms energy: -114.240145 where: bonds (distance) C4'-P energy: -20.115 bonds (distance) P-C4' energy: -22.166 flat angles C4'-P-C4' energy: -22.481 flat angles P-C4'-P energy: -15.944 tors. eta vs tors. theta energy: -33.533 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: 10, replica: 7 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -384.485796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.485796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.495897 (E_RNA) where: Base-Base interactions energy: -277.777 where: short stacking energy: -95.745 Base-Backbone interact. energy: 3.988 local terms energy: -116.043895 where: bonds (distance) C4'-P energy: -19.946 bonds (distance) P-C4' energy: -25.292 flat angles C4'-P-C4' energy: -28.139 flat angles P-C4'-P energy: -15.075 tors. eta vs tors. theta energy: -27.592 Dist. restrs. and SS energy: 3.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.337 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -605.783793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.783793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.998896 (E_RNA) where: Base-Base interactions energy: -435.824 where: short stacking energy: -163.653 Base-Backbone interact. energy: -0.001 local terms energy: -170.174452 where: bonds (distance) C4'-P energy: -31.137 bonds (distance) P-C4' energy: -30.239 flat angles C4'-P-C4' energy: -33.466 flat angles P-C4'-P energy: -23.176 tors. eta vs tors. theta energy: -52.157 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -588.077451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.077451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.195369 (E_RNA) where: Base-Base interactions energy: -426.954 where: short stacking energy: -163.140 Base-Backbone interact. energy: -0.004 local terms energy: -161.552608 where: bonds (distance) C4'-P energy: -27.193 bonds (distance) P-C4' energy: -28.786 flat angles C4'-P-C4' energy: -32.509 flat angles P-C4'-P energy: -24.665 tors. eta vs tors. theta energy: -48.401 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.315 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -593.438078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.438078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.657816 (E_RNA) where: Base-Base interactions energy: -428.689 where: short stacking energy: -161.893 Base-Backbone interact. energy: -0.000 local terms energy: -164.968892 where: bonds (distance) C4'-P energy: -27.000 bonds (distance) P-C4' energy: -28.256 flat angles C4'-P-C4' energy: -32.971 flat angles P-C4'-P energy: -24.919 tors. eta vs tors. theta energy: -51.823 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -563.635785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.635785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.875767 (E_RNA) where: Base-Base interactions energy: -417.608 where: short stacking energy: -156.866 Base-Backbone interact. energy: -0.004 local terms energy: -146.263378 where: bonds (distance) C4'-P energy: -23.825 bonds (distance) P-C4' energy: -26.412 flat angles C4'-P-C4' energy: -27.090 flat angles P-C4'-P energy: -23.605 tors. eta vs tors. theta energy: -45.331 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: 5, replica: 5 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -536.160547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.160547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.616935 (E_RNA) where: Base-Base interactions energy: -390.028 where: short stacking energy: -139.949 Base-Backbone interact. energy: 0.852 local terms energy: -147.440454 where: bonds (distance) C4'-P energy: -25.105 bonds (distance) P-C4' energy: -26.735 flat angles C4'-P-C4' energy: -31.184 flat angles P-C4'-P energy: -22.385 tors. eta vs tors. theta energy: -42.031 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: 6, replica: 6 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -514.981966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.981966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.160989 (E_RNA) where: Base-Base interactions energy: -373.997 where: short stacking energy: -141.846 Base-Backbone interact. energy: 2.934 local terms energy: -146.097156 where: bonds (distance) C4'-P energy: -26.866 bonds (distance) P-C4' energy: -28.719 flat angles C4'-P-C4' energy: -28.935 flat angles P-C4'-P energy: -19.742 tors. eta vs tors. theta energy: -41.835 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: 7, replica: 8 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -553.674472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.674472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.391441 (E_RNA) where: Base-Base interactions energy: -409.530 where: short stacking energy: -157.086 Base-Backbone interact. energy: -0.007 local terms energy: -144.854456 where: bonds (distance) C4'-P energy: -28.335 bonds (distance) P-C4' energy: -23.665 flat angles C4'-P-C4' energy: -27.401 flat angles P-C4'-P energy: -17.227 tors. eta vs tors. theta energy: -48.226 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -510.427746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.427746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.632738 (E_RNA) where: Base-Base interactions energy: -371.068 where: short stacking energy: -139.139 Base-Backbone interact. energy: -0.147 local terms energy: -139.417684 where: bonds (distance) C4'-P energy: -22.359 bonds (distance) P-C4' energy: -30.643 flat angles C4'-P-C4' energy: -29.259 flat angles P-C4'-P energy: -18.329 tors. eta vs tors. theta energy: -38.827 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -491.579514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.579514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.990577 (E_RNA) where: Base-Base interactions energy: -366.399 where: short stacking energy: -131.308 Base-Backbone interact. energy: -1.121 local terms energy: -125.471386 where: bonds (distance) C4'-P energy: -17.059 bonds (distance) P-C4' energy: -25.348 flat angles C4'-P-C4' energy: -29.026 flat angles P-C4'-P energy: -14.651 tors. eta vs tors. theta energy: -39.388 Dist. restrs. and SS energy: 1.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -393.712174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.712174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.733659 (E_RNA) where: Base-Base interactions energy: -286.131 where: short stacking energy: -81.994 Base-Backbone interact. energy: 1.704 local terms energy: -110.551317 where: bonds (distance) C4'-P energy: -25.081 bonds (distance) P-C4' energy: -18.156 flat angles C4'-P-C4' energy: -27.546 flat angles P-C4'-P energy: -16.244 tors. eta vs tors. theta energy: -23.525 Dist. restrs. and SS energy: 1.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.244 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -595.565663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.565663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.584401 (E_RNA) where: Base-Base interactions energy: -430.594 where: short stacking energy: -161.853 Base-Backbone interact. energy: -0.000 local terms energy: -164.990084 where: bonds (distance) C4'-P energy: -28.307 bonds (distance) P-C4' energy: -31.009 flat angles C4'-P-C4' energy: -32.177 flat angles P-C4'-P energy: -21.303 tors. eta vs tors. theta energy: -52.195 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -592.535433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.535433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.718226 (E_RNA) where: Base-Base interactions energy: -419.047 where: short stacking energy: -159.514 Base-Backbone interact. energy: -0.243 local terms energy: -173.428383 where: bonds (distance) C4'-P energy: -30.040 bonds (distance) P-C4' energy: -32.113 flat angles C4'-P-C4' energy: -33.721 flat angles P-C4'-P energy: -26.219 tors. eta vs tors. theta energy: -51.335 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -588.516475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.516475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.690514 (E_RNA) where: Base-Base interactions energy: -429.594 where: short stacking energy: -165.143 Base-Backbone interact. energy: -0.279 local terms energy: -158.817504 where: bonds (distance) C4'-P energy: -25.613 bonds (distance) P-C4' energy: -23.523 flat angles C4'-P-C4' energy: -33.945 flat angles P-C4'-P energy: -24.356 tors. eta vs tors. theta energy: -51.381 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -538.442364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.442364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.617806 (E_RNA) where: Base-Base interactions energy: -388.270 where: short stacking energy: -138.642 Base-Backbone interact. energy: -0.568 local terms energy: -150.780186 where: bonds (distance) C4'-P energy: -23.938 bonds (distance) P-C4' energy: -33.212 flat angles C4'-P-C4' energy: -33.493 flat angles P-C4'-P energy: -21.461 tors. eta vs tors. theta energy: -38.676 Dist. restrs. and SS energy: 1.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -548.206218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.206218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.190765 (E_RNA) where: Base-Base interactions energy: -408.348 where: short stacking energy: -155.718 Base-Backbone interact. energy: -0.005 local terms energy: -140.837286 where: bonds (distance) C4'-P energy: -18.525 bonds (distance) P-C4' energy: -22.811 flat angles C4'-P-C4' energy: -29.183 flat angles P-C4'-P energy: -21.553 tors. eta vs tors. theta energy: -48.765 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: 6, replica: 8 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -548.176109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.176109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.820222 (E_RNA) where: Base-Base interactions energy: -416.265 where: short stacking energy: -160.146 Base-Backbone interact. energy: -0.194 local terms energy: -132.361332 where: bonds (distance) C4'-P energy: -23.811 bonds (distance) P-C4' energy: -18.872 flat angles C4'-P-C4' energy: -26.048 flat angles P-C4'-P energy: -17.752 tors. eta vs tors. theta energy: -45.878 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -498.372556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.372556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.010358 (E_RNA) where: Base-Base interactions energy: -369.055 where: short stacking energy: -128.477 Base-Backbone interact. energy: 2.635 local terms energy: -133.589786 where: bonds (distance) C4'-P energy: -16.639 bonds (distance) P-C4' energy: -27.691 flat angles C4'-P-C4' energy: -33.470 flat angles P-C4'-P energy: -19.712 tors. eta vs tors. theta energy: -36.078 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: 8, replica: 3 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -522.283038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.283038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.672638 (E_RNA) where: Base-Base interactions energy: -391.780 where: short stacking energy: -149.083 Base-Backbone interact. energy: -0.094 local terms energy: -130.798682 where: bonds (distance) C4'-P energy: -23.037 bonds (distance) P-C4' energy: -19.123 flat angles C4'-P-C4' energy: -27.852 flat angles P-C4'-P energy: -19.453 tors. eta vs tors. theta energy: -41.334 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: 9, replica: 9 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -500.006174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.006174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.144142 (E_RNA) where: Base-Base interactions energy: -372.664 where: short stacking energy: -131.856 Base-Backbone interact. energy: -0.920 local terms energy: -127.559688 where: bonds (distance) C4'-P energy: -16.270 bonds (distance) P-C4' energy: -21.887 flat angles C4'-P-C4' energy: -29.841 flat angles P-C4'-P energy: -18.541 tors. eta vs tors. theta energy: -41.021 Dist. restrs. and SS energy: 1.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -378.889565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.889565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.314224 (E_RNA) where: Base-Base interactions energy: -277.556 where: short stacking energy: -101.710 Base-Backbone interact. energy: 0.469 local terms energy: -107.227162 where: bonds (distance) C4'-P energy: -24.287 bonds (distance) P-C4' energy: -11.346 flat angles C4'-P-C4' energy: -24.157 flat angles P-C4'-P energy: -18.900 tors. eta vs tors. theta energy: -28.537 Dist. restrs. and SS energy: 5.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -594.721522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.721522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.795735 (E_RNA) where: Base-Base interactions energy: -434.250 where: short stacking energy: -168.208 Base-Backbone interact. energy: -0.001 local terms energy: -160.544804 where: bonds (distance) C4'-P energy: -23.444 bonds (distance) P-C4' energy: -31.138 flat angles C4'-P-C4' energy: -31.890 flat angles P-C4'-P energy: -26.402 tors. eta vs tors. theta energy: -47.671 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -593.993738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.993738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.197054 (E_RNA) where: Base-Base interactions energy: -429.394 where: short stacking energy: -161.942 Base-Backbone interact. energy: -0.030 local terms energy: -164.773097 where: bonds (distance) C4'-P energy: -27.393 bonds (distance) P-C4' energy: -31.196 flat angles C4'-P-C4' energy: -32.371 flat angles P-C4'-P energy: -25.107 tors. eta vs tors. theta energy: -48.706 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -592.740019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.740019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.028104 (E_RNA) where: Base-Base interactions energy: -433.528 where: short stacking energy: -167.133 Base-Backbone interact. energy: -0.006 local terms energy: -159.494567 where: bonds (distance) C4'-P energy: -22.775 bonds (distance) P-C4' energy: -30.224 flat angles C4'-P-C4' energy: -30.756 flat angles P-C4'-P energy: -22.587 tors. eta vs tors. theta energy: -53.152 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -530.997364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.997364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.150272 (E_RNA) where: Base-Base interactions energy: -387.192 where: short stacking energy: -139.087 Base-Backbone interact. energy: -1.055 local terms energy: -144.228233 where: bonds (distance) C4'-P energy: -27.043 bonds (distance) P-C4' energy: -23.373 flat angles C4'-P-C4' energy: -30.558 flat angles P-C4'-P energy: -23.339 tors. eta vs tors. theta energy: -39.916 Dist. restrs. and SS energy: 1.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.325 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -559.584401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.584401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.763597 (E_RNA) where: Base-Base interactions energy: -417.972 where: short stacking energy: -159.654 Base-Backbone interact. energy: -0.001 local terms energy: -141.790638 where: bonds (distance) C4'-P energy: -24.027 bonds (distance) P-C4' energy: -30.130 flat angles C4'-P-C4' energy: -18.344 flat angles P-C4'-P energy: -21.201 tors. eta vs tors. theta energy: -48.089 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -549.243899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.243899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.860920 (E_RNA) where: Base-Base interactions energy: -399.359 where: short stacking energy: -153.395 Base-Backbone interact. energy: -0.000 local terms energy: -151.354720 where: bonds (distance) C4'-P energy: -27.526 bonds (distance) P-C4' energy: -26.115 flat angles C4'-P-C4' energy: -32.636 flat angles P-C4'-P energy: -17.061 tors. eta vs tors. theta energy: -48.017 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.853 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -526.446170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.446170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.866902 (E_RNA) where: Base-Base interactions energy: -385.344 where: short stacking energy: -138.353 Base-Backbone interact. energy: -0.066 local terms energy: -141.457169 where: bonds (distance) C4'-P energy: -23.027 bonds (distance) P-C4' energy: -25.265 flat angles C4'-P-C4' energy: -32.646 flat angles P-C4'-P energy: -17.347 tors. eta vs tors. theta energy: -43.173 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: 6 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -493.273519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.273519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.098181 (E_RNA) where: Base-Base interactions energy: -357.957 where: short stacking energy: -135.458 Base-Backbone interact. energy: -0.241 local terms energy: -135.899908 where: bonds (distance) C4'-P energy: -22.770 bonds (distance) P-C4' energy: -28.323 flat angles C4'-P-C4' energy: -28.902 flat angles P-C4'-P energy: -16.339 tors. eta vs tors. theta energy: -39.565 Dist. restrs. and SS energy: 0.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -501.162025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.162025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.674282 (E_RNA) where: Base-Base interactions energy: -375.306 where: short stacking energy: -129.453 Base-Backbone interact. energy: -0.823 local terms energy: -125.544596 where: bonds (distance) C4'-P energy: -22.259 bonds (distance) P-C4' energy: -15.608 flat angles C4'-P-C4' energy: -26.005 flat angles P-C4'-P energy: -21.813 tors. eta vs tors. theta energy: -39.859 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -379.779684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.779684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.563356 (E_RNA) where: Base-Base interactions energy: -291.586 where: short stacking energy: -100.992 Base-Backbone interact. energy: 0.083 local terms energy: -92.756911 where: bonds (distance) C4'-P energy: -16.822 bonds (distance) P-C4' energy: -22.089 flat angles C4'-P-C4' energy: -17.462 flat angles P-C4'-P energy: -12.702 tors. eta vs tors. theta energy: -23.683 Dist. restrs. and SS energy: 3.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.696 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -593.571144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.571144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.790206 (E_RNA) where: Base-Base interactions energy: -428.076 where: short stacking energy: -162.499 Base-Backbone interact. energy: -0.126 local terms energy: -165.588300 where: bonds (distance) C4'-P energy: -25.857 bonds (distance) P-C4' energy: -31.546 flat angles C4'-P-C4' energy: -30.504 flat angles P-C4'-P energy: -26.541 tors. eta vs tors. theta energy: -51.141 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -606.350572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.350572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.612609 (E_RNA) where: Base-Base interactions energy: -441.522 where: short stacking energy: -167.542 Base-Backbone interact. energy: -0.001 local terms energy: -165.089666 where: bonds (distance) C4'-P energy: -22.880 bonds (distance) P-C4' energy: -31.462 flat angles C4'-P-C4' energy: -33.021 flat angles P-C4'-P energy: -24.817 tors. eta vs tors. theta energy: -52.909 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -583.493115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.493115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.768628 (E_RNA) where: Base-Base interactions energy: -420.813 where: short stacking energy: -158.159 Base-Backbone interact. energy: -0.001 local terms energy: -162.953932 where: bonds (distance) C4'-P energy: -26.964 bonds (distance) P-C4' energy: -22.668 flat angles C4'-P-C4' energy: -36.119 flat angles P-C4'-P energy: -24.052 tors. eta vs tors. theta energy: -53.151 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: 4, replica: 8 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -563.219236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.219236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.545536 (E_RNA) where: Base-Base interactions energy: -418.913 where: short stacking energy: -158.289 Base-Backbone interact. energy: -0.012 local terms energy: -144.620080 where: bonds (distance) C4'-P energy: -23.941 bonds (distance) P-C4' energy: -20.577 flat angles C4'-P-C4' energy: -27.568 flat angles P-C4'-P energy: -24.154 tors. eta vs tors. theta energy: -48.380 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -541.968906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.968906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.290732 (E_RNA) where: Base-Base interactions energy: -395.255 where: short stacking energy: -146.171 Base-Backbone interact. energy: 0.759 local terms energy: -148.283542 where: bonds (distance) C4'-P energy: -29.034 bonds (distance) P-C4' energy: -24.192 flat angles C4'-P-C4' energy: -30.826 flat angles P-C4'-P energy: -20.882 tors. eta vs tors. theta energy: -43.349 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.489 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -558.545694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.545694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.772937 (E_RNA) where: Base-Base interactions energy: -408.853 where: short stacking energy: -156.497 Base-Backbone interact. energy: -0.001 local terms energy: -149.918761 where: bonds (distance) C4'-P energy: -23.786 bonds (distance) P-C4' energy: -22.624 flat angles C4'-P-C4' energy: -34.635 flat angles P-C4'-P energy: -18.591 tors. eta vs tors. theta energy: -50.283 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -523.955532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.955532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.613838 (E_RNA) where: Base-Base interactions energy: -383.937 where: short stacking energy: -134.867 Base-Backbone interact. energy: -0.009 local terms energy: -140.667600 where: bonds (distance) C4'-P energy: -18.378 bonds (distance) P-C4' energy: -32.801 flat angles C4'-P-C4' energy: -31.651 flat angles P-C4'-P energy: -15.841 tors. eta vs tors. theta energy: -41.995 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -514.746180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.746180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.555952 (E_RNA) where: Base-Base interactions energy: -387.561 where: short stacking energy: -131.536 Base-Backbone interact. energy: 0.832 local terms energy: -129.827293 where: bonds (distance) C4'-P energy: -22.118 bonds (distance) P-C4' energy: -20.979 flat angles C4'-P-C4' energy: -26.297 flat angles P-C4'-P energy: -19.571 tors. eta vs tors. theta energy: -40.861 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: 9, replica: 6 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -482.260851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.260851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.992074 (E_RNA) where: Base-Base interactions energy: -360.715 where: short stacking energy: -123.315 Base-Backbone interact. energy: 0.610 local terms energy: -126.886464 where: bonds (distance) C4'-P energy: -15.354 bonds (distance) P-C4' energy: -25.847 flat angles C4'-P-C4' energy: -31.196 flat angles P-C4'-P energy: -14.972 tors. eta vs tors. theta energy: -39.518 Dist. restrs. and SS energy: 4.731 (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: 7 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -382.478571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.478571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.616273 (E_RNA) where: Base-Base interactions energy: -284.936 where: short stacking energy: -93.306 Base-Backbone interact. energy: 0.952 local terms energy: -103.631591 where: bonds (distance) C4'-P energy: -23.246 bonds (distance) P-C4' energy: -24.232 flat angles C4'-P-C4' energy: -20.793 flat angles P-C4'-P energy: -11.331 tors. eta vs tors. theta energy: -24.029 Dist. restrs. and SS energy: 5.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -605.802878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.802878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.234403 (E_RNA) where: Base-Base interactions energy: -434.453 where: short stacking energy: -165.609 Base-Backbone interact. energy: -0.001 local terms energy: -171.779881 where: bonds (distance) C4'-P energy: -30.260 bonds (distance) P-C4' energy: -29.442 flat angles C4'-P-C4' energy: -35.348 flat angles P-C4'-P energy: -25.262 tors. eta vs tors. theta energy: -51.467 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -593.353446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.353446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.531839 (E_RNA) where: Base-Base interactions energy: -430.025 where: short stacking energy: -166.036 Base-Backbone interact. energy: -0.000 local terms energy: -163.507053 where: bonds (distance) C4'-P energy: -24.524 bonds (distance) P-C4' energy: -28.487 flat angles C4'-P-C4' energy: -30.129 flat angles P-C4'-P energy: -29.282 tors. eta vs tors. theta energy: -51.085 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -594.515711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.515711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.007491 (E_RNA) where: Base-Base interactions energy: -429.128 where: short stacking energy: -167.440 Base-Backbone interact. energy: -0.004 local terms energy: -166.303147 where: bonds (distance) C4'-P energy: -27.049 bonds (distance) P-C4' energy: -28.887 flat angles C4'-P-C4' energy: -33.723 flat angles P-C4'-P energy: -25.463 tors. eta vs tors. theta energy: -51.182 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.427 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -570.605912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.605912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.701065 (E_RNA) where: Base-Base interactions energy: -416.463 where: short stacking energy: -153.813 Base-Backbone interact. energy: -0.001 local terms energy: -154.277890 where: bonds (distance) C4'-P energy: -23.488 bonds (distance) P-C4' energy: -29.924 flat angles C4'-P-C4' energy: -30.223 flat angles P-C4'-P energy: -21.503 tors. eta vs tors. theta energy: -49.140 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.041 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -559.049578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.049578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.186257 (E_RNA) where: Base-Base interactions energy: -412.903 where: short stacking energy: -160.255 Base-Backbone interact. energy: -0.082 local terms energy: -146.201896 where: bonds (distance) C4'-P energy: -25.904 bonds (distance) P-C4' energy: -24.791 flat angles C4'-P-C4' energy: -32.595 flat angles P-C4'-P energy: -17.892 tors. eta vs tors. theta energy: -45.020 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -527.223519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.223519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.535929 (E_RNA) where: Base-Base interactions energy: -389.107 where: short stacking energy: -141.853 Base-Backbone interact. energy: 9.545 local terms energy: -147.973185 where: bonds (distance) C4'-P energy: -25.217 bonds (distance) P-C4' energy: -27.676 flat angles C4'-P-C4' energy: -30.915 flat angles P-C4'-P energy: -23.850 tors. eta vs tors. theta energy: -40.316 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -512.718904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.718904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.417097 (E_RNA) where: Base-Base interactions energy: -377.368 where: short stacking energy: -137.325 Base-Backbone interact. energy: -0.098 local terms energy: -135.950442 where: bonds (distance) C4'-P energy: -19.643 bonds (distance) P-C4' energy: -30.468 flat angles C4'-P-C4' energy: -28.084 flat angles P-C4'-P energy: -18.911 tors. eta vs tors. theta energy: -38.845 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: 8, replica: 3 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -516.942243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.942243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.668818 (E_RNA) where: Base-Base interactions energy: -387.549 where: short stacking energy: -141.236 Base-Backbone interact. energy: 0.991 local terms energy: -131.766161 where: bonds (distance) C4'-P energy: -24.235 bonds (distance) P-C4' energy: -25.200 flat angles C4'-P-C4' energy: -28.823 flat angles P-C4'-P energy: -13.783 tors. eta vs tors. theta energy: -39.726 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.655 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -473.199512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.199512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.978677 (E_RNA) where: Base-Base interactions energy: -354.553 where: short stacking energy: -131.889 Base-Backbone interact. energy: 0.965 local terms energy: -127.390063 where: bonds (distance) C4'-P energy: -16.363 bonds (distance) P-C4' energy: -24.390 flat angles C4'-P-C4' energy: -27.161 flat angles P-C4'-P energy: -17.698 tors. eta vs tors. theta energy: -41.778 Dist. restrs. and SS energy: 7.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -391.587550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.587550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.113677 (E_RNA) where: Base-Base interactions energy: -302.200 where: short stacking energy: -113.779 Base-Backbone interact. energy: 1.877 local terms energy: -100.790903 where: bonds (distance) C4'-P energy: -13.360 bonds (distance) P-C4' energy: -21.438 flat angles C4'-P-C4' energy: -27.586 flat angles P-C4'-P energy: -14.776 tors. eta vs tors. theta energy: -23.631 Dist. restrs. and SS energy: 9.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -601.977420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.977420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.033258 (E_RNA) where: Base-Base interactions energy: -435.961 where: short stacking energy: -165.715 Base-Backbone interact. energy: -0.001 local terms energy: -166.070677 where: bonds (distance) C4'-P energy: -28.645 bonds (distance) P-C4' energy: -32.689 flat angles C4'-P-C4' energy: -29.838 flat angles P-C4'-P energy: -23.866 tors. eta vs tors. theta energy: -51.033 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: 1 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -587.302571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.302571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.563952 (E_RNA) where: Base-Base interactions energy: -428.800 where: short stacking energy: -162.915 Base-Backbone interact. energy: -0.001 local terms energy: -162.023803 where: bonds (distance) C4'-P energy: -30.377 bonds (distance) P-C4' energy: -24.228 flat angles C4'-P-C4' energy: -31.749 flat angles P-C4'-P energy: -22.675 tors. eta vs tors. theta energy: -52.993 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.261 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -583.857188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.857188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.099927 (E_RNA) where: Base-Base interactions energy: -430.196 where: short stacking energy: -168.365 Base-Backbone interact. energy: -0.001 local terms energy: -153.903048 where: bonds (distance) C4'-P energy: -25.697 bonds (distance) P-C4' energy: -20.600 flat angles C4'-P-C4' energy: -33.485 flat angles P-C4'-P energy: -26.279 tors. eta vs tors. theta energy: -47.842 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -574.921935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.921935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.039752 (E_RNA) where: Base-Base interactions energy: -414.127 where: short stacking energy: -155.219 Base-Backbone interact. energy: -0.000 local terms energy: -160.912707 where: bonds (distance) C4'-P energy: -27.685 bonds (distance) P-C4' energy: -25.218 flat angles C4'-P-C4' energy: -32.993 flat angles P-C4'-P energy: -27.271 tors. eta vs tors. theta energy: -47.746 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: 8 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -566.350915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.350915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.586417 (E_RNA) where: Base-Base interactions energy: -411.770 where: short stacking energy: -152.039 Base-Backbone interact. energy: -0.190 local terms energy: -154.626327 where: bonds (distance) C4'-P energy: -23.989 bonds (distance) P-C4' energy: -27.255 flat angles C4'-P-C4' energy: -31.789 flat angles P-C4'-P energy: -22.807 tors. eta vs tors. theta energy: -48.785 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -531.112788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.112788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.259989 (E_RNA) where: Base-Base interactions energy: -398.202 where: short stacking energy: -143.916 Base-Backbone interact. energy: -0.199 local terms energy: -132.859248 where: bonds (distance) C4'-P energy: -22.554 bonds (distance) P-C4' energy: -23.622 flat angles C4'-P-C4' energy: -29.725 flat angles P-C4'-P energy: -18.037 tors. eta vs tors. theta energy: -38.922 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -506.600412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.600412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.123959 (E_RNA) where: Base-Base interactions energy: -378.023 where: short stacking energy: -136.910 Base-Backbone interact. energy: 1.463 local terms energy: -130.563814 where: bonds (distance) C4'-P energy: -19.898 bonds (distance) P-C4' energy: -17.622 flat angles C4'-P-C4' energy: -31.355 flat angles P-C4'-P energy: -23.644 tors. eta vs tors. theta energy: -38.044 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -487.320059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.320059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.388801 (E_RNA) where: Base-Base interactions energy: -352.945 where: short stacking energy: -128.981 Base-Backbone interact. energy: 1.827 local terms energy: -138.271097 where: bonds (distance) C4'-P energy: -30.102 bonds (distance) P-C4' energy: -21.632 flat angles C4'-P-C4' energy: -25.966 flat angles P-C4'-P energy: -19.942 tors. eta vs tors. theta energy: -40.629 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: 9, replica: 3 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -506.423120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.423120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.168095 (E_RNA) where: Base-Base interactions energy: -370.308 where: short stacking energy: -136.471 Base-Backbone interact. energy: -0.200 local terms energy: -136.660309 where: bonds (distance) C4'-P energy: -26.748 bonds (distance) P-C4' energy: -20.714 flat angles C4'-P-C4' energy: -32.300 flat angles P-C4'-P energy: -15.579 tors. eta vs tors. theta energy: -41.319 Dist. restrs. and SS energy: 0.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -415.287259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.287259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.443693 (E_RNA) where: Base-Base interactions energy: -304.050 where: short stacking energy: -100.800 Base-Backbone interact. energy: -1.360 local terms energy: -112.358313 where: bonds (distance) C4'-P energy: -25.432 bonds (distance) P-C4' energy: -21.847 flat angles C4'-P-C4' energy: -23.172 flat angles P-C4'-P energy: -14.953 tors. eta vs tors. theta energy: -26.955 Dist. restrs. and SS energy: 2.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.325 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -601.886150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.886150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.150012 (E_RNA) where: Base-Base interactions energy: -437.250 where: short stacking energy: -168.940 Base-Backbone interact. energy: -0.001 local terms energy: -164.899591 where: bonds (distance) C4'-P energy: -24.003 bonds (distance) P-C4' energy: -32.665 flat angles C4'-P-C4' energy: -32.916 flat angles P-C4'-P energy: -24.091 tors. eta vs tors. theta energy: -51.226 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: 2, replica: 1 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -592.727959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.727959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.847944 (E_RNA) where: Base-Base interactions energy: -429.186 where: short stacking energy: -163.646 Base-Backbone interact. energy: -0.001 local terms energy: -164.078726 where: bonds (distance) C4'-P energy: -24.128 bonds (distance) P-C4' energy: -28.609 flat angles C4'-P-C4' energy: -34.067 flat angles P-C4'-P energy: -25.833 tors. eta vs tors. theta energy: -51.442 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.417 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -579.428804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.428804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.760026 (E_RNA) where: Base-Base interactions energy: -419.009 where: short stacking energy: -156.109 Base-Backbone interact. energy: -0.002 local terms energy: -160.748576 where: bonds (distance) C4'-P energy: -25.103 bonds (distance) P-C4' energy: -29.269 flat angles C4'-P-C4' energy: -32.793 flat angles P-C4'-P energy: -23.014 tors. eta vs tors. theta energy: -50.569 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -576.430215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.430215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.911337 (E_RNA) where: Base-Base interactions energy: -414.170 where: short stacking energy: -156.803 Base-Backbone interact. energy: -0.001 local terms energy: -162.739909 where: bonds (distance) C4'-P energy: -26.292 bonds (distance) P-C4' energy: -33.489 flat angles C4'-P-C4' energy: -28.903 flat angles P-C4'-P energy: -24.408 tors. eta vs tors. theta energy: -49.648 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -553.421549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.421549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.735945 (E_RNA) where: Base-Base interactions energy: -406.572 where: short stacking energy: -154.713 Base-Backbone interact. energy: -1.180 local terms energy: -145.984256 where: bonds (distance) C4'-P energy: -27.426 bonds (distance) P-C4' energy: -29.252 flat angles C4'-P-C4' energy: -29.512 flat angles P-C4'-P energy: -22.067 tors. eta vs tors. theta energy: -37.727 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -565.548053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.548053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.277498 (E_RNA) where: Base-Base interactions energy: -405.274 where: short stacking energy: -154.044 Base-Backbone interact. energy: -0.013 local terms energy: -160.990551 where: bonds (distance) C4'-P energy: -28.829 bonds (distance) P-C4' energy: -30.634 flat angles C4'-P-C4' energy: -29.828 flat angles P-C4'-P energy: -22.665 tors. eta vs tors. theta energy: -49.035 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -503.091785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.091785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.946873 (E_RNA) where: Base-Base interactions energy: -369.586 where: short stacking energy: -133.864 Base-Backbone interact. energy: 0.830 local terms energy: -135.190522 where: bonds (distance) C4'-P energy: -23.038 bonds (distance) P-C4' energy: -26.877 flat angles C4'-P-C4' energy: -24.998 flat angles P-C4'-P energy: -22.307 tors. eta vs tors. theta energy: -37.971 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: 8, replica: 5 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -510.281156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.281156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.994951 (E_RNA) where: Base-Base interactions energy: -378.126 where: short stacking energy: -135.875 Base-Backbone interact. energy: -0.415 local terms energy: -132.453935 where: bonds (distance) C4'-P energy: -20.791 bonds (distance) P-C4' energy: -28.031 flat angles C4'-P-C4' energy: -26.878 flat angles P-C4'-P energy: -20.056 tors. eta vs tors. theta energy: -36.697 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -506.216425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.216425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.799530 (E_RNA) where: Base-Base interactions energy: -381.093 where: short stacking energy: -139.826 Base-Backbone interact. energy: -0.564 local terms energy: -125.141851 where: bonds (distance) C4'-P energy: -24.488 bonds (distance) P-C4' energy: -12.794 flat angles C4'-P-C4' energy: -25.419 flat angles P-C4'-P energy: -20.636 tors. eta vs tors. theta energy: -41.805 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: 7 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -385.276327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.276327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.128919 (E_RNA) where: Base-Base interactions energy: -290.059 where: short stacking energy: -95.597 Base-Backbone interact. energy: 3.604 local terms energy: -105.674416 where: bonds (distance) C4'-P energy: -15.665 bonds (distance) P-C4' energy: -23.696 flat angles C4'-P-C4' energy: -23.441 flat angles P-C4'-P energy: -13.705 tors. eta vs tors. theta energy: -29.167 Dist. restrs. and SS energy: 6.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -599.903104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.903104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.048847 (E_RNA) where: Base-Base interactions energy: -432.664 where: short stacking energy: -162.051 Base-Backbone interact. energy: -0.000 local terms energy: -167.384418 where: bonds (distance) C4'-P energy: -28.243 bonds (distance) P-C4' energy: -26.513 flat angles C4'-P-C4' energy: -32.708 flat angles P-C4'-P energy: -28.219 tors. eta vs tors. theta energy: -51.701 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -590.829094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.829094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.033840 (E_RNA) where: Base-Base interactions energy: -428.029 where: short stacking energy: -161.134 Base-Backbone interact. energy: 0.085 local terms energy: -163.089571 where: bonds (distance) C4'-P energy: -28.328 bonds (distance) P-C4' energy: -33.650 flat angles C4'-P-C4' energy: -31.672 flat angles P-C4'-P energy: -21.133 tors. eta vs tors. theta energy: -48.306 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -586.888305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.888305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.350686 (E_RNA) where: Base-Base interactions energy: -421.283 where: short stacking energy: -159.531 Base-Backbone interact. energy: -0.576 local terms energy: -165.491943 where: bonds (distance) C4'-P energy: -29.453 bonds (distance) P-C4' energy: -27.153 flat angles C4'-P-C4' energy: -29.897 flat angles P-C4'-P energy: -27.008 tors. eta vs tors. theta energy: -51.981 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: 4, replica: 9 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -556.768257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.768257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.910233 (E_RNA) where: Base-Base interactions energy: -414.540 where: short stacking energy: -151.427 Base-Backbone interact. energy: -1.240 local terms energy: -141.130229 where: bonds (distance) C4'-P energy: -23.316 bonds (distance) P-C4' energy: -27.065 flat angles C4'-P-C4' energy: -26.075 flat angles P-C4'-P energy: -25.835 tors. eta vs tors. theta energy: -38.839 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: 2 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -568.314103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.314103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.388772 (E_RNA) where: Base-Base interactions energy: -412.782 where: short stacking energy: -158.058 Base-Backbone interact. energy: -0.003 local terms energy: -155.604027 where: bonds (distance) C4'-P energy: -28.387 bonds (distance) P-C4' energy: -27.152 flat angles C4'-P-C4' energy: -28.915 flat angles P-C4'-P energy: -24.201 tors. eta vs tors. theta energy: -46.949 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -508.761373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.761373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.690172 (E_RNA) where: Base-Base interactions energy: -382.107 where: short stacking energy: -140.679 Base-Backbone interact. energy: -0.190 local terms energy: -127.393316 where: bonds (distance) C4'-P energy: -12.847 bonds (distance) P-C4' energy: -24.021 flat angles C4'-P-C4' energy: -29.431 flat angles P-C4'-P energy: -21.555 tors. eta vs tors. theta energy: -39.539 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: 8 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -555.810695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.810695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.474158 (E_RNA) where: Base-Base interactions energy: -396.130 where: short stacking energy: -149.410 Base-Backbone interact. energy: -0.042 local terms energy: -160.301790 where: bonds (distance) C4'-P energy: -27.245 bonds (distance) P-C4' energy: -22.979 flat angles C4'-P-C4' energy: -34.376 flat angles P-C4'-P energy: -24.758 tors. eta vs tors. theta energy: -50.944 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -526.708670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.708670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.655321 (E_RNA) where: Base-Base interactions energy: -377.297 where: short stacking energy: -137.666 Base-Backbone interact. energy: -0.019 local terms energy: -150.339273 where: bonds (distance) C4'-P energy: -30.425 bonds (distance) P-C4' energy: -24.490 flat angles C4'-P-C4' energy: -32.386 flat angles P-C4'-P energy: -19.515 tors. eta vs tors. theta energy: -43.523 Dist. restrs. and SS energy: 0.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -490.464438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.464438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.976393 (E_RNA) where: Base-Base interactions energy: -366.681 where: short stacking energy: -135.443 Base-Backbone interact. energy: -0.151 local terms energy: -125.144824 where: bonds (distance) C4'-P energy: -22.489 bonds (distance) P-C4' energy: -26.300 flat angles C4'-P-C4' energy: -23.480 flat angles P-C4'-P energy: -14.114 tors. eta vs tors. theta energy: -38.762 Dist. restrs. and SS energy: 1.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -366.435036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.435036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.400119 (E_RNA) where: Base-Base interactions energy: -277.181 where: short stacking energy: -89.752 Base-Backbone interact. energy: 1.955 local terms energy: -100.243994 where: bonds (distance) C4'-P energy: -20.315 bonds (distance) P-C4' energy: -17.598 flat angles C4'-P-C4' energy: -21.530 flat angles P-C4'-P energy: -17.200 tors. eta vs tors. theta energy: -23.602 Dist. restrs. and SS energy: 7.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.070 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -599.150639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.150639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.362571 (E_RNA) where: Base-Base interactions energy: -429.222 where: short stacking energy: -161.868 Base-Backbone interact. energy: -0.001 local terms energy: -170.139283 where: bonds (distance) C4'-P energy: -27.857 bonds (distance) P-C4' energy: -35.391 flat angles C4'-P-C4' energy: -34.224 flat angles P-C4'-P energy: -22.475 tors. eta vs tors. theta energy: -50.192 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -597.153885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.153885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.269896 (E_RNA) where: Base-Base interactions energy: -432.071 where: short stacking energy: -164.339 Base-Backbone interact. energy: -0.042 local terms energy: -165.156463 where: bonds (distance) C4'-P energy: -22.434 bonds (distance) P-C4' energy: -31.674 flat angles C4'-P-C4' energy: -35.192 flat angles P-C4'-P energy: -24.695 tors. eta vs tors. theta energy: -51.162 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -585.686388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.686388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.938446 (E_RNA) where: Base-Base interactions energy: -435.473 where: short stacking energy: -167.942 Base-Backbone interact. energy: -0.000 local terms energy: -151.205483 where: bonds (distance) C4'-P energy: -22.974 bonds (distance) P-C4' energy: -24.454 flat angles C4'-P-C4' energy: -33.363 flat angles P-C4'-P energy: -21.804 tors. eta vs tors. theta energy: -48.610 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.741 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -546.869373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.869373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.383849 (E_RNA) where: Base-Base interactions energy: -401.824 where: short stacking energy: -147.179 Base-Backbone interact. energy: 1.163 local terms energy: -146.723133 where: bonds (distance) C4'-P energy: -27.151 bonds (distance) P-C4' energy: -26.930 flat angles C4'-P-C4' energy: -29.242 flat angles P-C4'-P energy: -21.764 tors. eta vs tors. theta energy: -41.636 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: 5, replica: 2 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -571.379564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.379564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.636285 (E_RNA) where: Base-Base interactions energy: -424.717 where: short stacking energy: -161.423 Base-Backbone interact. energy: -0.280 local terms energy: -146.639392 where: bonds (distance) C4'-P energy: -23.489 bonds (distance) P-C4' energy: -21.722 flat angles C4'-P-C4' energy: -31.078 flat angles P-C4'-P energy: -21.861 tors. eta vs tors. theta energy: -48.489 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -525.106423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.106423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.723453 (E_RNA) where: Base-Base interactions energy: -382.046 where: short stacking energy: -142.462 Base-Backbone interact. energy: 4.474 local terms energy: -148.151331 where: bonds (distance) C4'-P energy: -23.256 bonds (distance) P-C4' energy: -30.432 flat angles C4'-P-C4' energy: -30.882 flat angles P-C4'-P energy: -22.848 tors. eta vs tors. theta energy: -40.733 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -546.479627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.479627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.736360 (E_RNA) where: Base-Base interactions energy: -407.394 where: short stacking energy: -150.672 Base-Backbone interact. energy: -0.177 local terms energy: -139.165214 where: bonds (distance) C4'-P energy: -19.733 bonds (distance) P-C4' energy: -20.937 flat angles C4'-P-C4' energy: -30.047 flat angles P-C4'-P energy: -21.988 tors. eta vs tors. theta energy: -46.460 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -509.103461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.103461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.761354 (E_RNA) where: Base-Base interactions energy: -389.953 where: short stacking energy: -140.523 Base-Backbone interact. energy: 0.344 local terms energy: -120.152739 where: bonds (distance) C4'-P energy: -21.805 bonds (distance) P-C4' energy: -21.487 flat angles C4'-P-C4' energy: -23.840 flat angles P-C4'-P energy: -11.999 tors. eta vs tors. theta energy: -41.022 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -466.035255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.035255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.206456 (E_RNA) where: Base-Base interactions energy: -342.835 where: short stacking energy: -129.370 Base-Backbone interact. energy: -0.055 local terms energy: -125.316436 where: bonds (distance) C4'-P energy: -15.575 bonds (distance) P-C4' energy: -19.119 flat angles C4'-P-C4' energy: -31.370 flat angles P-C4'-P energy: -21.306 tors. eta vs tors. theta energy: -37.946 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: 10, replica: 7 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -389.603740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.603740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.660121 (E_RNA) where: Base-Base interactions energy: -286.300 where: short stacking energy: -98.607 Base-Backbone interact. energy: 1.970 local terms energy: -112.330155 where: bonds (distance) C4'-P energy: -18.704 bonds (distance) P-C4' energy: -26.001 flat angles C4'-P-C4' energy: -27.770 flat angles P-C4'-P energy: -13.835 tors. eta vs tors. theta energy: -26.021 Dist. restrs. and SS energy: 7.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -608.444393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.444393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.466152 (E_RNA) where: Base-Base interactions energy: -439.864 where: short stacking energy: -169.774 Base-Backbone interact. energy: -0.001 local terms energy: -168.600883 where: bonds (distance) C4'-P energy: -31.674 bonds (distance) P-C4' energy: -22.694 flat angles C4'-P-C4' energy: -35.866 flat angles P-C4'-P energy: -28.086 tors. eta vs tors. theta energy: -50.281 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -596.775859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.775859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.868318 (E_RNA) where: Base-Base interactions energy: -427.525 where: short stacking energy: -158.964 Base-Backbone interact. energy: -0.002 local terms energy: -169.432796 where: bonds (distance) C4'-P energy: -26.590 bonds (distance) P-C4' energy: -28.268 flat angles C4'-P-C4' energy: -35.831 flat angles P-C4'-P energy: -26.505 tors. eta vs tors. theta energy: -52.239 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.092 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -583.029895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.029895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.346767 (E_RNA) where: Base-Base interactions energy: -424.355 where: short stacking energy: -160.586 Base-Backbone interact. energy: -0.001 local terms energy: -158.990847 where: bonds (distance) C4'-P energy: -28.166 bonds (distance) P-C4' energy: -26.466 flat angles C4'-P-C4' energy: -31.809 flat angles P-C4'-P energy: -24.214 tors. eta vs tors. theta energy: -48.337 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -583.534648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.534648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.805435 (E_RNA) where: Base-Base interactions energy: -429.909 where: short stacking energy: -164.965 Base-Backbone interact. energy: -0.000 local terms energy: -154.140531 where: bonds (distance) C4'-P energy: -21.420 bonds (distance) P-C4' energy: -26.186 flat angles C4'-P-C4' energy: -33.659 flat angles P-C4'-P energy: -22.892 tors. eta vs tors. theta energy: -49.984 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.245 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -528.044401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.044401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.567737 (E_RNA) where: Base-Base interactions energy: -388.388 where: short stacking energy: -141.375 Base-Backbone interact. energy: 1.110 local terms energy: -141.289541 where: bonds (distance) C4'-P energy: -24.653 bonds (distance) P-C4' energy: -21.063 flat angles C4'-P-C4' energy: -33.458 flat angles P-C4'-P energy: -21.969 tors. eta vs tors. theta energy: -40.146 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: 6, replica: 8 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -544.421247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.421247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.617780 (E_RNA) where: Base-Base interactions energy: -392.941 where: short stacking energy: -149.054 Base-Backbone interact. energy: -0.301 local terms energy: -151.829799 where: bonds (distance) C4'-P energy: -24.003 bonds (distance) P-C4' energy: -27.131 flat angles C4'-P-C4' energy: -26.449 flat angles P-C4'-P energy: -24.423 tors. eta vs tors. theta energy: -49.825 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.454 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -500.611745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.611745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.693863 (E_RNA) where: Base-Base interactions energy: -364.270 where: short stacking energy: -137.715 Base-Backbone interact. energy: -0.423 local terms energy: -139.000702 where: bonds (distance) C4'-P energy: -25.914 bonds (distance) P-C4' energy: -22.453 flat angles C4'-P-C4' energy: -31.432 flat angles P-C4'-P energy: -16.823 tors. eta vs tors. theta energy: -42.379 Dist. restrs. and SS energy: 3.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -496.973568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.973568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.031705 (E_RNA) where: Base-Base interactions energy: -366.657 where: short stacking energy: -134.119 Base-Backbone interact. energy: -0.184 local terms energy: -132.190943 where: bonds (distance) C4'-P energy: -23.729 bonds (distance) P-C4' energy: -27.816 flat angles C4'-P-C4' energy: -26.631 flat angles P-C4'-P energy: -15.025 tors. eta vs tors. theta energy: -38.989 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: 3 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -506.481992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.481992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.968922 (E_RNA) where: Base-Base interactions energy: -384.937 where: short stacking energy: -140.549 Base-Backbone interact. energy: -0.275 local terms energy: -121.757277 where: bonds (distance) C4'-P energy: -22.876 bonds (distance) P-C4' energy: -13.701 flat angles C4'-P-C4' energy: -24.141 flat angles P-C4'-P energy: -19.949 tors. eta vs tors. theta energy: -41.090 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -395.947790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.947790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.031143 (E_RNA) where: Base-Base interactions energy: -282.353 where: short stacking energy: -102.927 Base-Backbone interact. energy: 0.172 local terms energy: -118.850293 where: bonds (distance) C4'-P energy: -22.206 bonds (distance) P-C4' energy: -22.448 flat angles C4'-P-C4' energy: -30.896 flat angles P-C4'-P energy: -14.784 tors. eta vs tors. theta energy: -28.515 Dist. restrs. and SS energy: 5.083 (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: 4 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -603.345155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.345155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.567591 (E_RNA) where: Base-Base interactions energy: -429.602 where: short stacking energy: -163.709 Base-Backbone interact. energy: -0.001 local terms energy: -173.964455 where: bonds (distance) C4'-P energy: -31.400 bonds (distance) P-C4' energy: -33.467 flat angles C4'-P-C4' energy: -33.470 flat angles P-C4'-P energy: -25.584 tors. eta vs tors. theta energy: -50.043 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: 2, replica: 1 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -585.068340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.068340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.241785 (E_RNA) where: Base-Base interactions energy: -425.853 where: short stacking energy: -165.116 Base-Backbone interact. energy: -0.300 local terms energy: -159.088763 where: bonds (distance) C4'-P energy: -25.779 bonds (distance) P-C4' energy: -26.380 flat angles C4'-P-C4' energy: -32.253 flat angles P-C4'-P energy: -23.180 tors. eta vs tors. theta energy: -51.496 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -584.743297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.743297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.901797 (E_RNA) where: Base-Base interactions energy: -429.055 where: short stacking energy: -164.356 Base-Backbone interact. energy: -0.586 local terms energy: -155.261355 where: bonds (distance) C4'-P energy: -27.233 bonds (distance) P-C4' energy: -26.354 flat angles C4'-P-C4' energy: -32.418 flat angles P-C4'-P energy: -19.084 tors. eta vs tors. theta energy: -50.173 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -568.248298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.248298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.585283 (E_RNA) where: Base-Base interactions energy: -415.295 where: short stacking energy: -157.368 Base-Backbone interact. energy: -0.001 local terms energy: -153.289364 where: bonds (distance) C4'-P energy: -20.505 bonds (distance) P-C4' energy: -27.115 flat angles C4'-P-C4' energy: -32.284 flat angles P-C4'-P energy: -26.165 tors. eta vs tors. theta energy: -47.220 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -547.563658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.563658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.846558 (E_RNA) where: Base-Base interactions energy: -409.449 where: short stacking energy: -150.547 Base-Backbone interact. energy: 1.846 local terms energy: -140.243761 where: bonds (distance) C4'-P energy: -27.676 bonds (distance) P-C4' energy: -16.317 flat angles C4'-P-C4' energy: -27.791 flat angles P-C4'-P energy: -19.670 tors. eta vs tors. theta energy: -48.790 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: 6, replica: 9 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -539.017227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.017227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.750609 (E_RNA) where: Base-Base interactions energy: -400.703 where: short stacking energy: -144.793 Base-Backbone interact. energy: -0.774 local terms energy: -138.273281 where: bonds (distance) C4'-P energy: -24.020 bonds (distance) P-C4' energy: -26.612 flat angles C4'-P-C4' energy: -28.833 flat angles P-C4'-P energy: -20.031 tors. eta vs tors. theta energy: -38.777 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: 7, replica: 5 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -500.202610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.202610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.947435 (E_RNA) where: Base-Base interactions energy: -373.691 where: short stacking energy: -137.376 Base-Backbone interact. energy: -0.033 local terms energy: -128.223497 where: bonds (distance) C4'-P energy: -20.544 bonds (distance) P-C4' energy: -31.175 flat angles C4'-P-C4' energy: -27.244 flat angles P-C4'-P energy: -13.249 tors. eta vs tors. theta energy: -36.012 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: 6 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -493.620640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.620640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.315835 (E_RNA) where: Base-Base interactions energy: -369.000 where: short stacking energy: -134.905 Base-Backbone interact. energy: 0.459 local terms energy: -131.774616 where: bonds (distance) C4'-P energy: -16.117 bonds (distance) P-C4' energy: -31.460 flat angles C4'-P-C4' energy: -29.910 flat angles P-C4'-P energy: -15.580 tors. eta vs tors. theta energy: -38.708 Dist. restrs. and SS energy: 6.695 (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: 3 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -509.974155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.974155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.556175 (E_RNA) where: Base-Base interactions energy: -382.766 where: short stacking energy: -141.983 Base-Backbone interact. energy: -0.199 local terms energy: -127.591262 where: bonds (distance) C4'-P energy: -20.737 bonds (distance) P-C4' energy: -24.666 flat angles C4'-P-C4' energy: -24.897 flat angles P-C4'-P energy: -14.130 tors. eta vs tors. theta energy: -43.161 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -379.631816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.631816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.384551 (E_RNA) where: Base-Base interactions energy: -284.575 where: short stacking energy: -98.404 Base-Backbone interact. energy: 3.075 local terms energy: -109.885052 where: bonds (distance) C4'-P energy: -23.302 bonds (distance) P-C4' energy: -20.221 flat angles C4'-P-C4' energy: -23.709 flat angles P-C4'-P energy: -16.479 tors. eta vs tors. theta energy: -26.174 Dist. restrs. and SS energy: 11.753 (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: 4 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -602.027838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.027838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.140835 (E_RNA) where: Base-Base interactions energy: -430.124 where: short stacking energy: -163.162 Base-Backbone interact. energy: -0.000 local terms energy: -172.016752 where: bonds (distance) C4'-P energy: -31.451 bonds (distance) P-C4' energy: -26.203 flat angles C4'-P-C4' energy: -36.893 flat angles P-C4'-P energy: -25.114 tors. eta vs tors. theta energy: -52.357 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -596.164956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.164956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.617894 (E_RNA) where: Base-Base interactions energy: -423.809 where: short stacking energy: -161.050 Base-Backbone interact. energy: -0.279 local terms energy: -172.603925 where: bonds (distance) C4'-P energy: -31.787 bonds (distance) P-C4' energy: -29.569 flat angles C4'-P-C4' energy: -32.753 flat angles P-C4'-P energy: -29.342 tors. eta vs tors. theta energy: -49.153 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.075 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -581.038467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.038467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.220405 (E_RNA) where: Base-Base interactions energy: -426.062 where: short stacking energy: -163.096 Base-Backbone interact. energy: 0.693 local terms energy: -155.851069 where: bonds (distance) C4'-P energy: -20.357 bonds (distance) P-C4' energy: -30.013 flat angles C4'-P-C4' energy: -33.830 flat angles P-C4'-P energy: -21.998 tors. eta vs tors. theta energy: -49.653 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -573.416170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.416170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.808439 (E_RNA) where: Base-Base interactions energy: -417.041 where: short stacking energy: -158.018 Base-Backbone interact. energy: -0.001 local terms energy: -156.766772 where: bonds (distance) C4'-P energy: -25.439 bonds (distance) P-C4' energy: -27.071 flat angles C4'-P-C4' energy: -29.675 flat angles P-C4'-P energy: -26.700 tors. eta vs tors. theta energy: -47.881 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -559.874429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.874429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.189084 (E_RNA) where: Base-Base interactions energy: -413.729 where: short stacking energy: -155.362 Base-Backbone interact. energy: 0.384 local terms energy: -146.843400 where: bonds (distance) C4'-P energy: -26.958 bonds (distance) P-C4' energy: -23.999 flat angles C4'-P-C4' energy: -25.810 flat angles P-C4'-P energy: -22.939 tors. eta vs tors. theta energy: -47.138 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -532.599133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.599133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.304349 (E_RNA) where: Base-Base interactions energy: -392.947 where: short stacking energy: -143.207 Base-Backbone interact. energy: 3.753 local terms energy: -144.109774 where: bonds (distance) C4'-P energy: -23.678 bonds (distance) P-C4' energy: -27.460 flat angles C4'-P-C4' energy: -31.262 flat angles P-C4'-P energy: -22.564 tors. eta vs tors. theta energy: -39.146 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -481.131147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.131147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.054987 (E_RNA) where: Base-Base interactions energy: -352.830 where: short stacking energy: -119.127 Base-Backbone interact. energy: -0.072 local terms energy: -131.152730 where: bonds (distance) C4'-P energy: -30.676 bonds (distance) P-C4' energy: -24.941 flat angles C4'-P-C4' energy: -22.618 flat angles P-C4'-P energy: -17.275 tors. eta vs tors. theta energy: -35.643 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: 8, replica: 3 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -520.214135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.214135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.656038 (E_RNA) where: Base-Base interactions energy: -380.875 where: short stacking energy: -140.641 Base-Backbone interact. energy: 0.954 local terms energy: -140.735275 where: bonds (distance) C4'-P energy: -20.363 bonds (distance) P-C4' energy: -25.635 flat angles C4'-P-C4' energy: -32.892 flat angles P-C4'-P energy: -22.715 tors. eta vs tors. theta energy: -39.130 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -486.986491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.986491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.862048 (E_RNA) where: Base-Base interactions energy: -369.301 where: short stacking energy: -131.123 Base-Backbone interact. energy: 2.202 local terms energy: -120.762690 where: bonds (distance) C4'-P energy: -14.338 bonds (distance) P-C4' energy: -17.478 flat angles C4'-P-C4' energy: -29.846 flat angles P-C4'-P energy: -19.560 tors. eta vs tors. theta energy: -39.540 Dist. restrs. and SS energy: 0.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -395.315074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.315074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.406343 (E_RNA) where: Base-Base interactions energy: -290.925 where: short stacking energy: -99.328 Base-Backbone interact. energy: -0.734 local terms energy: -110.150664 where: bonds (distance) C4'-P energy: -22.938 bonds (distance) P-C4' energy: -27.447 flat angles C4'-P-C4' energy: -18.713 flat angles P-C4'-P energy: -14.195 tors. eta vs tors. theta energy: -26.857 Dist. restrs. and SS energy: 4.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.404 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -606.164008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.164008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.346683 (E_RNA) where: Base-Base interactions energy: -436.040 where: short stacking energy: -167.165 Base-Backbone interact. energy: -0.001 local terms energy: -170.305253 where: bonds (distance) C4'-P energy: -32.516 bonds (distance) P-C4' energy: -30.857 flat angles C4'-P-C4' energy: -31.333 flat angles P-C4'-P energy: -25.122 tors. eta vs tors. theta energy: -50.478 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -592.986616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.986616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.350616 (E_RNA) where: Base-Base interactions energy: -430.495 where: short stacking energy: -166.230 Base-Backbone interact. energy: -0.001 local terms energy: -162.855187 where: bonds (distance) C4'-P energy: -27.295 bonds (distance) P-C4' energy: -31.132 flat angles C4'-P-C4' energy: -33.084 flat angles P-C4'-P energy: -21.658 tors. eta vs tors. theta energy: -49.687 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -578.218446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.218446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.563081 (E_RNA) where: Base-Base interactions energy: -428.666 where: short stacking energy: -165.197 Base-Backbone interact. energy: -0.239 local terms energy: -150.087338 where: bonds (distance) C4'-P energy: -19.329 bonds (distance) P-C4' energy: -25.078 flat angles C4'-P-C4' energy: -34.969 flat angles P-C4'-P energy: -22.764 tors. eta vs tors. theta energy: -47.946 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.429 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -578.138243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.138243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.484192 (E_RNA) where: Base-Base interactions energy: -422.123 where: short stacking energy: -154.913 Base-Backbone interact. energy: -0.298 local terms energy: -156.063159 where: bonds (distance) C4'-P energy: -21.342 bonds (distance) P-C4' energy: -28.935 flat angles C4'-P-C4' energy: -32.300 flat angles P-C4'-P energy: -23.342 tors. eta vs tors. theta energy: -50.144 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -567.193247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.193247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.529943 (E_RNA) where: Base-Base interactions energy: -408.905 where: short stacking energy: -153.540 Base-Backbone interact. energy: -0.000 local terms energy: -158.625077 where: bonds (distance) C4'-P energy: -25.982 bonds (distance) P-C4' energy: -28.097 flat angles C4'-P-C4' energy: -31.702 flat angles P-C4'-P energy: -24.846 tors. eta vs tors. theta energy: -47.999 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -530.932530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.932530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.239482 (E_RNA) where: Base-Base interactions energy: -403.997 where: short stacking energy: -150.380 Base-Backbone interact. energy: 1.299 local terms energy: -128.541327 where: bonds (distance) C4'-P energy: -23.653 bonds (distance) P-C4' energy: -19.715 flat angles C4'-P-C4' energy: -23.419 flat angles P-C4'-P energy: -22.128 tors. eta vs tors. theta energy: -39.626 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -524.384213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.384213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.649830 (E_RNA) where: Base-Base interactions energy: -386.012 where: short stacking energy: -139.377 Base-Backbone interact. energy: 0.279 local terms energy: -138.916952 where: bonds (distance) C4'-P energy: -23.134 bonds (distance) P-C4' energy: -25.943 flat angles C4'-P-C4' energy: -32.021 flat angles P-C4'-P energy: -16.815 tors. eta vs tors. theta energy: -41.004 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: 5 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -492.436980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.436980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.082111 (E_RNA) where: Base-Base interactions energy: -361.723 where: short stacking energy: -123.118 Base-Backbone interact. energy: -0.615 local terms energy: -134.744212 where: bonds (distance) C4'-P energy: -26.020 bonds (distance) P-C4' energy: -30.215 flat angles C4'-P-C4' energy: -26.727 flat angles P-C4'-P energy: -16.736 tors. eta vs tors. theta energy: -35.046 Dist. restrs. and SS energy: 4.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -490.638776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.638776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.283689 (E_RNA) where: Base-Base interactions energy: -361.291 where: short stacking energy: -132.705 Base-Backbone interact. energy: 3.309 local terms energy: -133.301835 where: bonds (distance) C4'-P energy: -27.170 bonds (distance) P-C4' energy: -29.212 flat angles C4'-P-C4' energy: -21.546 flat angles P-C4'-P energy: -15.519 tors. eta vs tors. theta energy: -39.855 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: 10, replica: 7 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -402.275811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.275811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.449108 (E_RNA) where: Base-Base interactions energy: -308.671 where: short stacking energy: -112.813 Base-Backbone interact. energy: 3.648 local terms energy: -99.426496 where: bonds (distance) C4'-P energy: -23.294 bonds (distance) P-C4' energy: -16.642 flat angles C4'-P-C4' energy: -23.106 flat angles P-C4'-P energy: -8.804 tors. eta vs tors. theta energy: -27.581 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: 1, replica: 10 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -601.176688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.176688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.532901 (E_RNA) where: Base-Base interactions energy: -429.179 where: short stacking energy: -164.485 Base-Backbone interact. energy: -0.001 local terms energy: -172.353554 where: bonds (distance) C4'-P energy: -29.648 bonds (distance) P-C4' energy: -32.720 flat angles C4'-P-C4' energy: -33.493 flat angles P-C4'-P energy: -24.419 tors. eta vs tors. theta energy: -52.073 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -597.551567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.551567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.581578 (E_RNA) where: Base-Base interactions energy: -433.205 where: short stacking energy: -168.769 Base-Backbone interact. energy: -0.003 local terms energy: -164.777475 where: bonds (distance) C4'-P energy: -28.402 bonds (distance) P-C4' energy: -28.902 flat angles C4'-P-C4' energy: -33.398 flat angles P-C4'-P energy: -25.228 tors. eta vs tors. theta energy: -48.847 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.404 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -576.601665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.601665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.962303 (E_RNA) where: Base-Base interactions energy: -418.053 where: short stacking energy: -157.276 Base-Backbone interact. energy: -0.043 local terms energy: -158.866288 where: bonds (distance) C4'-P energy: -23.164 bonds (distance) P-C4' energy: -36.443 flat angles C4'-P-C4' energy: -29.022 flat angles P-C4'-P energy: -19.481 tors. eta vs tors. theta energy: -50.756 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -585.575969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.575969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.918726 (E_RNA) where: Base-Base interactions energy: -435.414 where: short stacking energy: -166.434 Base-Backbone interact. energy: -0.001 local terms energy: -150.503346 where: bonds (distance) C4'-P energy: -24.823 bonds (distance) P-C4' energy: -15.577 flat angles C4'-P-C4' energy: -32.120 flat angles P-C4'-P energy: -25.685 tors. eta vs tors. theta energy: -52.299 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -577.986958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.986958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.145588 (E_RNA) where: Base-Base interactions energy: -415.956 where: short stacking energy: -155.724 Base-Backbone interact. energy: -0.044 local terms energy: -162.169517 where: bonds (distance) C4'-P energy: -23.269 bonds (distance) P-C4' energy: -28.251 flat angles C4'-P-C4' energy: -31.001 flat angles P-C4'-P energy: -28.843 tors. eta vs tors. theta energy: -50.806 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.024 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -531.749591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.749591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.261087 (E_RNA) where: Base-Base interactions energy: -400.813 where: short stacking energy: -143.650 Base-Backbone interact. energy: 2.517 local terms energy: -133.965299 where: bonds (distance) C4'-P energy: -26.762 bonds (distance) P-C4' energy: -21.593 flat angles C4'-P-C4' energy: -29.409 flat angles P-C4'-P energy: -16.105 tors. eta vs tors. theta energy: -40.096 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -515.213887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.213887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.047624 (E_RNA) where: Base-Base interactions energy: -386.587 where: short stacking energy: -138.425 Base-Backbone interact. energy: -0.878 local terms energy: -128.582910 where: bonds (distance) C4'-P energy: -20.595 bonds (distance) P-C4' energy: -21.708 flat angles C4'-P-C4' energy: -25.717 flat angles P-C4'-P energy: -19.731 tors. eta vs tors. theta energy: -40.831 Dist. restrs. and SS energy: 0.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -497.054263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.054263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.762649 (E_RNA) where: Base-Base interactions energy: -373.546 where: short stacking energy: -136.318 Base-Backbone interact. energy: 1.235 local terms energy: -127.451945 where: bonds (distance) C4'-P energy: -20.932 bonds (distance) P-C4' energy: -19.699 flat angles C4'-P-C4' energy: -28.513 flat angles P-C4'-P energy: -22.004 tors. eta vs tors. theta energy: -36.303 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: 9, replica: 5 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -474.793568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.793568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.658169 (E_RNA) where: Base-Base interactions energy: -360.914 where: short stacking energy: -132.848 Base-Backbone interact. energy: 1.662 local terms energy: -117.406132 where: bonds (distance) C4'-P energy: -21.496 bonds (distance) P-C4' energy: -21.161 flat angles C4'-P-C4' energy: -26.999 flat angles P-C4'-P energy: -11.899 tors. eta vs tors. theta energy: -35.851 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: 10, replica: 7 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -411.488184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.488184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.585167 (E_RNA) where: Base-Base interactions energy: -307.437 where: short stacking energy: -115.542 Base-Backbone interact. energy: 4.394 local terms energy: -112.541401 where: bonds (distance) C4'-P energy: -18.916 bonds (distance) P-C4' energy: -18.621 flat angles C4'-P-C4' energy: -25.883 flat angles P-C4'-P energy: -22.387 tors. eta vs tors. theta energy: -26.735 Dist. restrs. and SS energy: 4.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -606.087023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.087023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.157489 (E_RNA) where: Base-Base interactions energy: -433.466 where: short stacking energy: -164.657 Base-Backbone interact. energy: -0.005 local terms energy: -172.686859 where: bonds (distance) C4'-P energy: -28.231 bonds (distance) P-C4' energy: -31.046 flat angles C4'-P-C4' energy: -32.825 flat angles P-C4'-P energy: -27.409 tors. eta vs tors. theta energy: -53.175 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -590.870503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.870503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.934476 (E_RNA) where: Base-Base interactions energy: -418.539 where: short stacking energy: -162.488 Base-Backbone interact. energy: -0.002 local terms energy: -172.394205 where: bonds (distance) C4'-P energy: -25.868 bonds (distance) P-C4' energy: -33.317 flat angles C4'-P-C4' energy: -34.462 flat angles P-C4'-P energy: -27.772 tors. eta vs tors. theta energy: -50.976 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: 2 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -585.146102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.146102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.309899 (E_RNA) where: Base-Base interactions energy: -426.347 where: short stacking energy: -165.679 Base-Backbone interact. energy: -0.012 local terms energy: -158.950669 where: bonds (distance) C4'-P energy: -28.849 bonds (distance) P-C4' energy: -26.807 flat angles C4'-P-C4' energy: -27.657 flat angles P-C4'-P energy: -24.213 tors. eta vs tors. theta energy: -51.424 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -581.508331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.508331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.851406 (E_RNA) where: Base-Base interactions energy: -422.288 where: short stacking energy: -163.079 Base-Backbone interact. energy: -0.156 local terms energy: -159.407190 where: bonds (distance) C4'-P energy: -20.508 bonds (distance) P-C4' energy: -32.028 flat angles C4'-P-C4' energy: -29.059 flat angles P-C4'-P energy: -24.690 tors. eta vs tors. theta energy: -53.122 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -549.264346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.264346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.427363 (E_RNA) where: Base-Base interactions energy: -406.587 where: short stacking energy: -153.319 Base-Backbone interact. energy: 0.964 local terms energy: -143.804581 where: bonds (distance) C4'-P energy: -23.510 bonds (distance) P-C4' energy: -28.868 flat angles C4'-P-C4' energy: -28.837 flat angles P-C4'-P energy: -20.319 tors. eta vs tors. theta energy: -42.270 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -565.467059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.467059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.803464 (E_RNA) where: Base-Base interactions energy: -424.723 where: short stacking energy: -161.980 Base-Backbone interact. energy: -0.007 local terms energy: -141.073853 where: bonds (distance) C4'-P energy: -19.211 bonds (distance) P-C4' energy: -19.287 flat angles C4'-P-C4' energy: -29.346 flat angles P-C4'-P energy: -21.165 tors. eta vs tors. theta energy: -52.065 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -507.057391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.057391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.590700 (E_RNA) where: Base-Base interactions energy: -379.297 where: short stacking energy: -136.547 Base-Backbone interact. energy: 5.171 local terms energy: -133.464776 where: bonds (distance) C4'-P energy: -22.817 bonds (distance) P-C4' energy: -30.688 flat angles C4'-P-C4' energy: -22.874 flat angles P-C4'-P energy: -16.762 tors. eta vs tors. theta energy: -40.323 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: 9 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -501.569538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.569538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.089528 (E_RNA) where: Base-Base interactions energy: -369.019 where: short stacking energy: -133.419 Base-Backbone interact. energy: -0.078 local terms energy: -132.993106 where: bonds (distance) C4'-P energy: -26.897 bonds (distance) P-C4' energy: -29.981 flat angles C4'-P-C4' energy: -24.147 flat angles P-C4'-P energy: -15.384 tors. eta vs tors. theta energy: -36.584 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -465.801678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.801678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.255268 (E_RNA) where: Base-Base interactions energy: -344.416 where: short stacking energy: -131.534 Base-Backbone interact. energy: 2.663 local terms energy: -128.502930 where: bonds (distance) C4'-P energy: -18.108 bonds (distance) P-C4' energy: -22.978 flat angles C4'-P-C4' energy: -27.887 flat angles P-C4'-P energy: -21.026 tors. eta vs tors. theta energy: -38.504 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: 10, replica: 7 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -389.797446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.797446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.643684 (E_RNA) where: Base-Base interactions energy: -287.044 where: short stacking energy: -106.926 Base-Backbone interact. energy: 1.392 local terms energy: -108.991537 where: bonds (distance) C4'-P energy: -19.978 bonds (distance) P-C4' energy: -25.966 flat angles C4'-P-C4' energy: -19.962 flat angles P-C4'-P energy: -16.669 tors. eta vs tors. theta energy: -26.418 Dist. restrs. and SS energy: 4.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -608.303830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.303830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.732617 (E_RNA) where: Base-Base interactions energy: -438.802 where: short stacking energy: -168.843 Base-Backbone interact. energy: -0.003 local terms energy: -169.928287 where: bonds (distance) C4'-P energy: -27.960 bonds (distance) P-C4' energy: -32.350 flat angles C4'-P-C4' energy: -31.646 flat angles P-C4'-P energy: -27.485 tors. eta vs tors. theta energy: -50.487 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: 2, replica: 10 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -594.748010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.748010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.058399 (E_RNA) where: Base-Base interactions energy: -432.947 where: short stacking energy: -170.321 Base-Backbone interact. energy: -0.003 local terms energy: -162.108449 where: bonds (distance) C4'-P energy: -27.521 bonds (distance) P-C4' energy: -28.841 flat angles C4'-P-C4' energy: -35.836 flat angles P-C4'-P energy: -19.763 tors. eta vs tors. theta energy: -50.147 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -580.903548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.903548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.102114 (E_RNA) where: Base-Base interactions energy: -432.822 where: short stacking energy: -167.833 Base-Backbone interact. energy: -0.043 local terms energy: -148.236873 where: bonds (distance) C4'-P energy: -26.187 bonds (distance) P-C4' energy: -18.070 flat angles C4'-P-C4' energy: -30.381 flat angles P-C4'-P energy: -25.937 tors. eta vs tors. theta energy: -47.662 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -576.441654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.441654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.562011 (E_RNA) where: Base-Base interactions energy: -419.189 where: short stacking energy: -155.396 Base-Backbone interact. energy: -0.041 local terms energy: -157.385138 where: bonds (distance) C4'-P energy: -29.649 bonds (distance) P-C4' energy: -24.489 flat angles C4'-P-C4' energy: -31.664 flat angles P-C4'-P energy: -21.089 tors. eta vs tors. theta energy: -50.493 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.053 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -544.792959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.792959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.118323 (E_RNA) where: Base-Base interactions energy: -394.819 where: short stacking energy: -148.744 Base-Backbone interact. energy: 1.420 local terms energy: -151.719416 where: bonds (distance) C4'-P energy: -25.362 bonds (distance) P-C4' energy: -32.554 flat angles C4'-P-C4' energy: -34.349 flat angles P-C4'-P energy: -19.098 tors. eta vs tors. theta energy: -40.357 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -564.403313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.403313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.640732 (E_RNA) where: Base-Base interactions energy: -409.191 where: short stacking energy: -151.749 Base-Backbone interact. energy: -0.014 local terms energy: -155.436084 where: bonds (distance) C4'-P energy: -28.946 bonds (distance) P-C4' energy: -27.449 flat angles C4'-P-C4' energy: -28.737 flat angles P-C4'-P energy: -22.383 tors. eta vs tors. theta energy: -47.921 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -511.712928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.712928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.576595 (E_RNA) where: Base-Base interactions energy: -378.978 where: short stacking energy: -136.146 Base-Backbone interact. energy: -0.002 local terms energy: -133.596637 where: bonds (distance) C4'-P energy: -20.972 bonds (distance) P-C4' energy: -23.064 flat angles C4'-P-C4' energy: -29.256 flat angles P-C4'-P energy: -20.061 tors. eta vs tors. theta energy: -40.244 Dist. restrs. and SS energy: 0.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -513.968882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.968882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.740563 (E_RNA) where: Base-Base interactions energy: -389.250 where: short stacking energy: -143.562 Base-Backbone interact. energy: 0.050 local terms energy: -125.541110 where: bonds (distance) C4'-P energy: -22.518 bonds (distance) P-C4' energy: -17.406 flat angles C4'-P-C4' energy: -29.890 flat angles P-C4'-P energy: -17.295 tors. eta vs tors. theta energy: -38.431 Dist. restrs. and SS energy: 0.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -494.526132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.526132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.648402 (E_RNA) where: Base-Base interactions energy: -361.957 where: short stacking energy: -137.994 Base-Backbone interact. energy: -0.747 local terms energy: -134.944291 where: bonds (distance) C4'-P energy: -19.590 bonds (distance) P-C4' energy: -29.305 flat angles C4'-P-C4' energy: -29.559 flat angles P-C4'-P energy: -15.353 tors. eta vs tors. theta energy: -41.137 Dist. restrs. and SS energy: 3.122 (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: 7 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -363.649067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.649067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.951004 (E_RNA) where: Base-Base interactions energy: -273.543 where: short stacking energy: -97.535 Base-Backbone interact. energy: 10.081 local terms energy: -105.489178 where: bonds (distance) C4'-P energy: -21.510 bonds (distance) P-C4' energy: -18.874 flat angles C4'-P-C4' energy: -25.391 flat angles P-C4'-P energy: -12.308 tors. eta vs tors. theta energy: -27.407 Dist. restrs. and SS energy: 5.302 (S_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: 70 Temperature: 0.900000 Total energy: -595.640951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.640951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.018046 (E_RNA) where: Base-Base interactions energy: -429.759 where: short stacking energy: -164.747 Base-Backbone interact. energy: -0.130 local terms energy: -166.128774 where: bonds (distance) C4'-P energy: -28.308 bonds (distance) P-C4' energy: -27.366 flat angles C4'-P-C4' energy: -32.860 flat angles P-C4'-P energy: -25.458 tors. eta vs tors. theta energy: -52.136 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -595.098734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.098734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.393276 (E_RNA) where: Base-Base interactions energy: -436.009 where: short stacking energy: -168.301 Base-Backbone interact. energy: -0.002 local terms energy: -159.382474 where: bonds (distance) C4'-P energy: -27.286 bonds (distance) P-C4' energy: -21.088 flat angles C4'-P-C4' energy: -33.520 flat angles P-C4'-P energy: -26.903 tors. eta vs tors. theta energy: -50.585 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -582.402769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.402769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.049352 (E_RNA) where: Base-Base interactions energy: -426.573 where: short stacking energy: -163.630 Base-Backbone interact. energy: -0.011 local terms energy: -156.465809 where: bonds (distance) C4'-P energy: -27.914 bonds (distance) P-C4' energy: -22.173 flat angles C4'-P-C4' energy: -35.406 flat angles P-C4'-P energy: -22.069 tors. eta vs tors. theta energy: -48.903 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: 4, replica: 2 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -580.048611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.048611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.651382 (E_RNA) where: Base-Base interactions energy: -417.204 where: short stacking energy: -162.034 Base-Backbone interact. energy: -0.008 local terms energy: -163.439340 where: bonds (distance) C4'-P energy: -30.114 bonds (distance) P-C4' energy: -28.039 flat angles C4'-P-C4' energy: -33.298 flat angles P-C4'-P energy: -23.729 tors. eta vs tors. theta energy: -48.259 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: 5, replica: 3 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -543.621734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.621734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.024564 (E_RNA) where: Base-Base interactions energy: -399.033 where: short stacking energy: -149.878 Base-Backbone interact. energy: -0.589 local terms energy: -144.402544 where: bonds (distance) C4'-P energy: -22.355 bonds (distance) P-C4' energy: -24.505 flat angles C4'-P-C4' energy: -34.166 flat angles P-C4'-P energy: -21.101 tors. eta vs tors. theta energy: -42.276 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: 6, replica: 1 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -552.890918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.890918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.419631 (E_RNA) where: Base-Base interactions energy: -405.002 where: short stacking energy: -155.628 Base-Backbone interact. energy: -0.017 local terms energy: -148.401120 where: bonds (distance) C4'-P energy: -25.854 bonds (distance) P-C4' energy: -26.063 flat angles C4'-P-C4' energy: -30.781 flat angles P-C4'-P energy: -16.436 tors. eta vs tors. theta energy: -49.267 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -513.094866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.094866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.141523 (E_RNA) where: Base-Base interactions energy: -379.412 where: short stacking energy: -142.649 Base-Backbone interact. energy: -0.428 local terms energy: -134.301837 where: bonds (distance) C4'-P energy: -20.743 bonds (distance) P-C4' energy: -22.009 flat angles C4'-P-C4' energy: -32.743 flat angles P-C4'-P energy: -20.074 tors. eta vs tors. theta energy: -38.733 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: 6 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -498.829562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.829562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.403158 (E_RNA) where: Base-Base interactions energy: -365.324 where: short stacking energy: -135.497 Base-Backbone interact. energy: 0.688 local terms energy: -134.767222 where: bonds (distance) C4'-P energy: -22.671 bonds (distance) P-C4' energy: -25.620 flat angles C4'-P-C4' energy: -29.070 flat angles P-C4'-P energy: -15.695 tors. eta vs tors. theta energy: -41.712 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -475.427650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.427650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.634473 (E_RNA) where: Base-Base interactions energy: -350.648 where: short stacking energy: -129.146 Base-Backbone interact. energy: 0.021 local terms energy: -128.007346 where: bonds (distance) C4'-P energy: -28.754 bonds (distance) P-C4' energy: -21.198 flat angles C4'-P-C4' energy: -28.564 flat angles P-C4'-P energy: -14.463 tors. eta vs tors. theta energy: -35.029 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: 10, replica: 7 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -373.847955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.847955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.482324 (E_RNA) where: Base-Base interactions energy: -262.833 where: short stacking energy: -96.150 Base-Backbone interact. energy: -0.443 local terms energy: -117.206877 where: bonds (distance) C4'-P energy: -29.016 bonds (distance) P-C4' energy: -22.508 flat angles C4'-P-C4' energy: -20.819 flat angles P-C4'-P energy: -17.834 tors. eta vs tors. theta energy: -27.030 Dist. restrs. and SS energy: 6.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -596.275377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.275377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.401579 (E_RNA) where: Base-Base interactions energy: -434.623 where: short stacking energy: -166.664 Base-Backbone interact. energy: -0.002 local terms energy: -161.776589 where: bonds (distance) C4'-P energy: -30.674 bonds (distance) P-C4' energy: -25.907 flat angles C4'-P-C4' energy: -31.574 flat angles P-C4'-P energy: -24.249 tors. eta vs tors. theta energy: -49.373 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -594.103436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.103436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.425528 (E_RNA) where: Base-Base interactions energy: -422.960 where: short stacking energy: -159.747 Base-Backbone interact. energy: -0.000 local terms energy: -171.465612 where: bonds (distance) C4'-P energy: -33.157 bonds (distance) P-C4' energy: -30.947 flat angles C4'-P-C4' energy: -35.388 flat angles P-C4'-P energy: -22.792 tors. eta vs tors. theta energy: -49.181 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: 8 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -576.922722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.922722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.951553 (E_RNA) where: Base-Base interactions energy: -420.910 where: short stacking energy: -159.912 Base-Backbone interact. energy: -0.002 local terms energy: -156.701096 where: bonds (distance) C4'-P energy: -29.186 bonds (distance) P-C4' energy: -29.411 flat angles C4'-P-C4' energy: -27.549 flat angles P-C4'-P energy: -21.116 tors. eta vs tors. theta energy: -49.439 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.661 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -577.241484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.241484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.337071 (E_RNA) where: Base-Base interactions energy: -415.309 where: short stacking energy: -153.236 Base-Backbone interact. energy: 0.479 local terms energy: -162.506448 where: bonds (distance) C4'-P energy: -25.512 bonds (distance) P-C4' energy: -28.233 flat angles C4'-P-C4' energy: -34.429 flat angles P-C4'-P energy: -22.803 tors. eta vs tors. theta energy: -51.529 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -537.362505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.362505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.988078 (E_RNA) where: Base-Base interactions energy: -390.362 where: short stacking energy: -142.419 Base-Backbone interact. energy: -0.425 local terms energy: -147.201358 where: bonds (distance) C4'-P energy: -23.776 bonds (distance) P-C4' energy: -28.639 flat angles C4'-P-C4' energy: -31.532 flat angles P-C4'-P energy: -21.566 tors. eta vs tors. theta energy: -41.688 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: 6, replica: 1 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -558.179898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.179898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.502039 (E_RNA) where: Base-Base interactions energy: -410.917 where: short stacking energy: -153.433 Base-Backbone interact. energy: -0.005 local terms energy: -148.076038 where: bonds (distance) C4'-P energy: -27.087 bonds (distance) P-C4' energy: -22.247 flat angles C4'-P-C4' energy: -27.856 flat angles P-C4'-P energy: -21.302 tors. eta vs tors. theta energy: -49.584 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.496 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -517.261770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.261770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.309305 (E_RNA) where: Base-Base interactions energy: -372.621 where: short stacking energy: -134.505 Base-Backbone interact. energy: 0.475 local terms energy: -149.163899 where: bonds (distance) C4'-P energy: -27.352 bonds (distance) P-C4' energy: -24.235 flat angles C4'-P-C4' energy: -31.864 flat angles P-C4'-P energy: -24.868 tors. eta vs tors. theta energy: -40.846 Dist. restrs. and SS energy: 4.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -505.272843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.272843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.737411 (E_RNA) where: Base-Base interactions energy: -376.973 where: short stacking energy: -142.894 Base-Backbone interact. energy: -0.308 local terms energy: -129.456360 where: bonds (distance) C4'-P energy: -14.357 bonds (distance) P-C4' energy: -24.246 flat angles C4'-P-C4' energy: -30.412 flat angles P-C4'-P energy: -20.103 tors. eta vs tors. theta energy: -40.338 Dist. restrs. and SS energy: 1.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -468.497426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.497426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.107825 (E_RNA) where: Base-Base interactions energy: -342.835 where: short stacking energy: -128.980 Base-Backbone interact. energy: -0.036 local terms energy: -127.236630 where: bonds (distance) C4'-P energy: -21.846 bonds (distance) P-C4' energy: -20.835 flat angles C4'-P-C4' energy: -30.182 flat angles P-C4'-P energy: -16.719 tors. eta vs tors. theta energy: -37.654 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: 7 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -410.077479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.077479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.147402 (E_RNA) where: Base-Base interactions energy: -311.916 where: short stacking energy: -111.781 Base-Backbone interact. energy: 0.228 local terms energy: -107.459859 where: bonds (distance) C4'-P energy: -16.951 bonds (distance) P-C4' energy: -17.261 flat angles C4'-P-C4' energy: -23.465 flat angles P-C4'-P energy: -23.617 tors. eta vs tors. theta energy: -26.167 Dist. restrs. and SS energy: 9.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -596.219529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.219529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.367736 (E_RNA) where: Base-Base interactions energy: -430.631 where: short stacking energy: -166.625 Base-Backbone interact. energy: -0.001 local terms energy: -165.735691 where: bonds (distance) C4'-P energy: -29.009 bonds (distance) P-C4' energy: -28.335 flat angles C4'-P-C4' energy: -32.255 flat angles P-C4'-P energy: -25.023 tors. eta vs tors. theta energy: -51.115 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -588.136749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.136749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.461477 (E_RNA) where: Base-Base interactions energy: -423.576 where: short stacking energy: -161.494 Base-Backbone interact. energy: -0.244 local terms energy: -164.642320 where: bonds (distance) C4'-P energy: -27.217 bonds (distance) P-C4' energy: -29.064 flat angles C4'-P-C4' energy: -29.584 flat angles P-C4'-P energy: -27.247 tors. eta vs tors. theta energy: -51.530 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -581.138914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.138914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.680736 (E_RNA) where: Base-Base interactions energy: -420.569 where: short stacking energy: -158.147 Base-Backbone interact. energy: -0.051 local terms energy: -161.060648 where: bonds (distance) C4'-P energy: -29.771 bonds (distance) P-C4' energy: -30.611 flat angles C4'-P-C4' energy: -29.974 flat angles P-C4'-P energy: -20.589 tors. eta vs tors. theta energy: -50.115 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -585.116094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.116094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.256730 (E_RNA) where: Base-Base interactions energy: -431.479 where: short stacking energy: -166.956 Base-Backbone interact. energy: -0.122 local terms energy: -153.656017 where: bonds (distance) C4'-P energy: -28.019 bonds (distance) P-C4' energy: -24.016 flat angles C4'-P-C4' energy: -26.890 flat angles P-C4'-P energy: -25.507 tors. eta vs tors. theta energy: -49.224 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -557.338298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.338298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.602141 (E_RNA) where: Base-Base interactions energy: -410.460 where: short stacking energy: -153.036 Base-Backbone interact. energy: 0.324 local terms energy: -147.466293 where: bonds (distance) C4'-P energy: -23.410 bonds (distance) P-C4' energy: -23.320 flat angles C4'-P-C4' energy: -33.526 flat angles P-C4'-P energy: -19.336 tors. eta vs tors. theta energy: -47.875 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: 3 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -533.729822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.729822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.234325 (E_RNA) where: Base-Base interactions energy: -395.490 where: short stacking energy: -145.710 Base-Backbone interact. energy: -0.207 local terms energy: -138.538002 where: bonds (distance) C4'-P energy: -26.939 bonds (distance) P-C4' energy: -26.340 flat angles C4'-P-C4' energy: -28.979 flat angles P-C4'-P energy: -14.643 tors. eta vs tors. theta energy: -41.636 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -509.571512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.571512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.715918 (E_RNA) where: Base-Base interactions energy: -379.463 where: short stacking energy: -138.772 Base-Backbone interact. energy: -1.551 local terms energy: -131.701379 where: bonds (distance) C4'-P energy: -21.253 bonds (distance) P-C4' energy: -26.291 flat angles C4'-P-C4' energy: -23.315 flat angles P-C4'-P energy: -22.322 tors. eta vs tors. theta energy: -38.520 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: 8, replica: 6 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -483.576110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.576110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.145446 (E_RNA) where: Base-Base interactions energy: -362.917 where: short stacking energy: -130.467 Base-Backbone interact. energy: -0.938 local terms energy: -120.291040 where: bonds (distance) C4'-P energy: -17.508 bonds (distance) P-C4' energy: -12.268 flat angles C4'-P-C4' energy: -30.601 flat angles P-C4'-P energy: -22.334 tors. eta vs tors. theta energy: -37.582 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -444.984903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.984903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.657137 (E_RNA) where: Base-Base interactions energy: -329.294 where: short stacking energy: -123.436 Base-Backbone interact. energy: -0.117 local terms energy: -119.245294 where: bonds (distance) C4'-P energy: -16.573 bonds (distance) P-C4' energy: -26.195 flat angles C4'-P-C4' energy: -27.801 flat angles P-C4'-P energy: -14.763 tors. eta vs tors. theta energy: -33.914 Dist. restrs. and SS energy: 3.672 (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: 7 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -451.319703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.319703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.036612 (E_RNA) where: Base-Base interactions energy: -332.635 where: short stacking energy: -114.274 Base-Backbone interact. energy: -0.796 local terms energy: -121.605324 where: bonds (distance) C4'-P energy: -22.141 bonds (distance) P-C4' energy: -25.262 flat angles C4'-P-C4' energy: -20.842 flat angles P-C4'-P energy: -17.792 tors. eta vs tors. theta energy: -35.568 Dist. restrs. and SS energy: 3.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -595.163422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.163422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.231759 (E_RNA) where: Base-Base interactions energy: -436.969 where: short stacking energy: -163.570 Base-Backbone interact. energy: -0.001 local terms energy: -158.261343 where: bonds (distance) C4'-P energy: -27.308 bonds (distance) P-C4' energy: -27.226 flat angles C4'-P-C4' energy: -32.502 flat angles P-C4'-P energy: -22.701 tors. eta vs tors. theta energy: -48.523 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -593.863065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.863065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.056358 (E_RNA) where: Base-Base interactions energy: -432.059 where: short stacking energy: -168.901 Base-Backbone interact. energy: -0.003 local terms energy: -161.994683 where: bonds (distance) C4'-P energy: -27.845 bonds (distance) P-C4' energy: -28.141 flat angles C4'-P-C4' energy: -32.356 flat angles P-C4'-P energy: -22.097 tors. eta vs tors. theta energy: -51.556 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -584.137379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.137379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.597054 (E_RNA) where: Base-Base interactions energy: -423.761 where: short stacking energy: -163.998 Base-Backbone interact. energy: -0.017 local terms energy: -160.819376 where: bonds (distance) C4'-P energy: -31.173 bonds (distance) P-C4' energy: -20.964 flat angles C4'-P-C4' energy: -32.190 flat angles P-C4'-P energy: -27.760 tors. eta vs tors. theta energy: -48.734 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: 8 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -574.752230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.752230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.929566 (E_RNA) where: Base-Base interactions energy: -415.237 where: short stacking energy: -154.593 Base-Backbone interact. energy: -0.002 local terms energy: -159.691106 where: bonds (distance) C4'-P energy: -25.832 bonds (distance) P-C4' energy: -31.104 flat angles C4'-P-C4' energy: -29.065 flat angles P-C4'-P energy: -23.332 tors. eta vs tors. theta energy: -50.358 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -560.029303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.029303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.316191 (E_RNA) where: Base-Base interactions energy: -406.352 where: short stacking energy: -151.563 Base-Backbone interact. energy: -0.103 local terms energy: -153.860532 where: bonds (distance) C4'-P energy: -26.526 bonds (distance) P-C4' energy: -27.137 flat angles C4'-P-C4' energy: -32.659 flat angles P-C4'-P energy: -20.276 tors. eta vs tors. theta energy: -47.262 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -514.771811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.771811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.970937 (E_RNA) where: Base-Base interactions energy: -374.356 where: short stacking energy: -141.551 Base-Backbone interact. energy: 1.021 local terms energy: -143.636850 where: bonds (distance) C4'-P energy: -27.548 bonds (distance) P-C4' energy: -21.674 flat angles C4'-P-C4' energy: -32.345 flat angles P-C4'-P energy: -23.313 tors. eta vs tors. theta energy: -38.756 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: 7, replica: 3 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -523.595809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.595809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.946117 (E_RNA) where: Base-Base interactions energy: -392.408 where: short stacking energy: -146.522 Base-Backbone interact. energy: 1.399 local terms energy: -132.936757 where: bonds (distance) C4'-P energy: -20.471 bonds (distance) P-C4' energy: -28.568 flat angles C4'-P-C4' energy: -26.545 flat angles P-C4'-P energy: -14.931 tors. eta vs tors. theta energy: -42.423 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: 5 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -462.000497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.000497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.811307 (E_RNA) where: Base-Base interactions energy: -348.660 where: short stacking energy: -132.395 Base-Backbone interact. energy: -0.637 local terms energy: -115.513711 where: bonds (distance) C4'-P energy: -16.577 bonds (distance) P-C4' energy: -23.199 flat angles C4'-P-C4' energy: -25.851 flat angles P-C4'-P energy: -14.356 tors. eta vs tors. theta energy: -35.531 Dist. restrs. and SS energy: 2.811 (S_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: 73 Temperature: 1.300000 Total energy: -486.398243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.398243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.169588 (E_RNA) where: Base-Base interactions energy: -369.790 where: short stacking energy: -136.093 Base-Backbone interact. energy: 6.899 local terms energy: -126.278283 where: bonds (distance) C4'-P energy: -25.563 bonds (distance) P-C4' energy: -21.195 flat angles C4'-P-C4' energy: -23.916 flat angles P-C4'-P energy: -17.120 tors. eta vs tors. theta energy: -38.485 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: 10, replica: 7 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -479.533756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.533756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.777177 (E_RNA) where: Base-Base interactions energy: -352.647 where: short stacking energy: -133.519 Base-Backbone interact. energy: -0.059 local terms energy: -131.071163 where: bonds (distance) C4'-P energy: -27.010 bonds (distance) P-C4' energy: -26.678 flat angles C4'-P-C4' energy: -29.312 flat angles P-C4'-P energy: -10.904 tors. eta vs tors. theta energy: -37.167 Dist. restrs. and SS energy: 4.243 (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: 10 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -604.296841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.296841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.722112 (E_RNA) where: Base-Base interactions energy: -436.151 where: short stacking energy: -166.425 Base-Backbone interact. energy: -0.001 local terms energy: -168.570636 where: bonds (distance) C4'-P energy: -26.766 bonds (distance) P-C4' energy: -31.450 flat angles C4'-P-C4' energy: -31.855 flat angles P-C4'-P energy: -27.254 tors. eta vs tors. theta energy: -51.245 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -593.952459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.952459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.001993 (E_RNA) where: Base-Base interactions energy: -434.386 where: short stacking energy: -169.105 Base-Backbone interact. energy: -0.699 local terms energy: -158.917599 where: bonds (distance) C4'-P energy: -23.470 bonds (distance) P-C4' energy: -27.475 flat angles C4'-P-C4' energy: -33.866 flat angles P-C4'-P energy: -24.651 tors. eta vs tors. theta energy: -49.456 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -582.618178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.618178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.680755 (E_RNA) where: Base-Base interactions energy: -421.259 where: short stacking energy: -158.869 Base-Backbone interact. energy: -0.000 local terms energy: -163.909941 where: bonds (distance) C4'-P energy: -28.294 bonds (distance) P-C4' energy: -26.561 flat angles C4'-P-C4' energy: -31.508 flat angles P-C4'-P energy: -26.463 tors. eta vs tors. theta energy: -51.085 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.488 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -576.747268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.747268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.061114 (E_RNA) where: Base-Base interactions energy: -419.322 where: short stacking energy: -158.157 Base-Backbone interact. energy: -0.001 local terms energy: -157.738880 where: bonds (distance) C4'-P energy: -29.601 bonds (distance) P-C4' energy: -28.454 flat angles C4'-P-C4' energy: -31.852 flat angles P-C4'-P energy: -20.912 tors. eta vs tors. theta energy: -46.921 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -532.085103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.085103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.739498 (E_RNA) where: Base-Base interactions energy: -394.651 where: short stacking energy: -144.905 Base-Backbone interact. energy: 1.647 local terms energy: -142.735157 where: bonds (distance) C4'-P energy: -20.530 bonds (distance) P-C4' energy: -31.324 flat angles C4'-P-C4' energy: -29.951 flat angles P-C4'-P energy: -21.949 tors. eta vs tors. theta energy: -38.982 Dist. restrs. and SS energy: 3.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -577.269689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.269689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.332017 (E_RNA) where: Base-Base interactions energy: -414.463 where: short stacking energy: -158.693 Base-Backbone interact. energy: -0.042 local terms energy: -163.379702 where: bonds (distance) C4'-P energy: -31.499 bonds (distance) P-C4' energy: -29.053 flat angles C4'-P-C4' energy: -31.036 flat angles P-C4'-P energy: -22.902 tors. eta vs tors. theta energy: -48.889 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.553 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -511.519420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.519420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.308194 (E_RNA) where: Base-Base interactions energy: -381.296 where: short stacking energy: -141.410 Base-Backbone interact. energy: -0.229 local terms energy: -130.782787 where: bonds (distance) C4'-P energy: -15.235 bonds (distance) P-C4' energy: -30.969 flat angles C4'-P-C4' energy: -25.160 flat angles P-C4'-P energy: -18.561 tors. eta vs tors. theta energy: -40.858 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: 8, replica: 5 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -470.224151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.224151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.561166 (E_RNA) where: Base-Base interactions energy: -348.582 where: short stacking energy: -126.372 Base-Backbone interact. energy: -0.709 local terms energy: -124.270108 where: bonds (distance) C4'-P energy: -27.873 bonds (distance) P-C4' energy: -21.928 flat angles C4'-P-C4' energy: -22.602 flat angles P-C4'-P energy: -17.098 tors. eta vs tors. theta energy: -34.769 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: 7 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -488.000161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.000161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.801241 (E_RNA) where: Base-Base interactions energy: -362.338 where: short stacking energy: -131.530 Base-Backbone interact. energy: -0.243 local terms energy: -127.220686 where: bonds (distance) C4'-P energy: -19.704 bonds (distance) P-C4' energy: -25.832 flat angles C4'-P-C4' energy: -27.374 flat angles P-C4'-P energy: -17.803 tors. eta vs tors. theta energy: -36.507 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: 10, replica: 6 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -480.848957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.848957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.203121 (E_RNA) where: Base-Base interactions energy: -352.447 where: short stacking energy: -126.964 Base-Backbone interact. energy: 0.844 local terms energy: -131.599518 where: bonds (distance) C4'-P energy: -20.274 bonds (distance) P-C4' energy: -24.345 flat angles C4'-P-C4' energy: -29.818 flat angles P-C4'-P energy: -19.906 tors. eta vs tors. theta energy: -37.256 Dist. restrs. and SS energy: 2.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -596.546084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.546084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.889037 (E_RNA) where: Base-Base interactions energy: -430.227 where: short stacking energy: -165.466 Base-Backbone interact. energy: -0.003 local terms energy: -166.659080 where: bonds (distance) C4'-P energy: -30.326 bonds (distance) P-C4' energy: -29.429 flat angles C4'-P-C4' energy: -33.741 flat angles P-C4'-P energy: -21.552 tors. eta vs tors. theta energy: -51.612 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -585.444774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.444774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.503778 (E_RNA) where: Base-Base interactions energy: -433.563 where: short stacking energy: -162.699 Base-Backbone interact. energy: -0.041 local terms energy: -152.505950 where: bonds (distance) C4'-P energy: -23.438 bonds (distance) P-C4' energy: -19.543 flat angles C4'-P-C4' energy: -33.476 flat angles P-C4'-P energy: -23.710 tors. eta vs tors. theta energy: -52.340 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.606 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -585.047724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.047724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.229082 (E_RNA) where: Base-Base interactions energy: -420.619 where: short stacking energy: -161.005 Base-Backbone interact. energy: -0.001 local terms energy: -164.609631 where: bonds (distance) C4'-P energy: -26.838 bonds (distance) P-C4' energy: -29.214 flat angles C4'-P-C4' energy: -32.463 flat angles P-C4'-P energy: -24.453 tors. eta vs tors. theta energy: -51.641 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -572.979212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.979212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.227181 (E_RNA) where: Base-Base interactions energy: -410.337 where: short stacking energy: -153.239 Base-Backbone interact. energy: -0.001 local terms energy: -162.890031 where: bonds (distance) C4'-P energy: -25.999 bonds (distance) P-C4' energy: -29.198 flat angles C4'-P-C4' energy: -32.496 flat angles P-C4'-P energy: -24.605 tors. eta vs tors. theta energy: -50.592 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -514.096748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.096748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.269707 (E_RNA) where: Base-Base interactions energy: -379.389 where: short stacking energy: -137.645 Base-Backbone interact. energy: 2.157 local terms energy: -138.037413 where: bonds (distance) C4'-P energy: -21.227 bonds (distance) P-C4' energy: -23.143 flat angles C4'-P-C4' energy: -31.109 flat angles P-C4'-P energy: -23.774 tors. eta vs tors. theta energy: -38.784 Dist. restrs. and SS energy: 1.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -568.533900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.533900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.805730 (E_RNA) where: Base-Base interactions energy: -419.470 where: short stacking energy: -158.394 Base-Backbone interact. energy: -0.038 local terms energy: -149.297453 where: bonds (distance) C4'-P energy: -26.339 bonds (distance) P-C4' energy: -30.300 flat angles C4'-P-C4' energy: -30.764 flat angles P-C4'-P energy: -14.981 tors. eta vs tors. theta energy: -46.914 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -512.633804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.633804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.849527 (E_RNA) where: Base-Base interactions energy: -381.878 where: short stacking energy: -141.943 Base-Backbone interact. energy: -0.060 local terms energy: -130.911645 where: bonds (distance) C4'-P energy: -20.568 bonds (distance) P-C4' energy: -25.042 flat angles C4'-P-C4' energy: -26.505 flat angles P-C4'-P energy: -18.637 tors. eta vs tors. theta energy: -40.160 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: 7 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -489.181804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.181804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.908428 (E_RNA) where: Base-Base interactions energy: -362.796 where: short stacking energy: -137.715 Base-Backbone interact. energy: 9.306 local terms energy: -138.418683 where: bonds (distance) C4'-P energy: -26.950 bonds (distance) P-C4' energy: -25.158 flat angles C4'-P-C4' energy: -29.259 flat angles P-C4'-P energy: -19.343 tors. eta vs tors. theta energy: -37.708 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: 9, replica: 5 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -440.293909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.293909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.083164 (E_RNA) where: Base-Base interactions energy: -320.543 where: short stacking energy: -128.245 Base-Backbone interact. energy: -0.119 local terms energy: -123.420923 where: bonds (distance) C4'-P energy: -22.124 bonds (distance) P-C4' energy: -25.547 flat angles C4'-P-C4' energy: -23.807 flat angles P-C4'-P energy: -17.032 tors. eta vs tors. theta energy: -34.912 Dist. restrs. and SS energy: 3.789 (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: 6 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -469.407638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.407638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.915631 (E_RNA) where: Base-Base interactions energy: -357.469 where: short stacking energy: -131.737 Base-Backbone interact. energy: 0.431 local terms energy: -116.877857 where: bonds (distance) C4'-P energy: -17.324 bonds (distance) P-C4' energy: -23.542 flat angles C4'-P-C4' energy: -23.748 flat angles P-C4'-P energy: -15.679 tors. eta vs tors. theta energy: -36.584 Dist. restrs. and SS energy: 4.508 (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: 8 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -594.759250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.759250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.794555 (E_RNA) where: Base-Base interactions energy: -431.241 where: short stacking energy: -163.688 Base-Backbone interact. energy: -0.001 local terms energy: -164.846733 where: bonds (distance) C4'-P energy: -25.225 bonds (distance) P-C4' energy: -31.477 flat angles C4'-P-C4' energy: -32.779 flat angles P-C4'-P energy: -24.513 tors. eta vs tors. theta energy: -50.853 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.293 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -596.436708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.436708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.742674 (E_RNA) where: Base-Base interactions energy: -433.490 where: short stacking energy: -166.589 Base-Backbone interact. energy: -0.002 local terms energy: -163.250998 where: bonds (distance) C4'-P energy: -26.786 bonds (distance) P-C4' energy: -27.035 flat angles C4'-P-C4' energy: -33.401 flat angles P-C4'-P energy: -25.035 tors. eta vs tors. theta energy: -50.994 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -588.424981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.424981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.025180 (E_RNA) where: Base-Base interactions energy: -424.028 where: short stacking energy: -162.468 Base-Backbone interact. energy: -0.001 local terms energy: -164.996345 where: bonds (distance) C4'-P energy: -26.889 bonds (distance) P-C4' energy: -30.895 flat angles C4'-P-C4' energy: -32.680 flat angles P-C4'-P energy: -23.710 tors. eta vs tors. theta energy: -50.824 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: 4, replica: 2 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -575.887106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.887106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.229480 (E_RNA) where: Base-Base interactions energy: -421.147 where: short stacking energy: -162.112 Base-Backbone interact. energy: -0.000 local terms energy: -155.081917 where: bonds (distance) C4'-P energy: -28.225 bonds (distance) P-C4' energy: -16.493 flat angles C4'-P-C4' energy: -35.719 flat angles P-C4'-P energy: -24.316 tors. eta vs tors. theta energy: -50.329 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -566.065771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.065771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.722472 (E_RNA) where: Base-Base interactions energy: -415.809 where: short stacking energy: -154.942 Base-Backbone interact. energy: -0.002 local terms energy: -151.085273 where: bonds (distance) C4'-P energy: -28.975 bonds (distance) P-C4' energy: -22.384 flat angles C4'-P-C4' energy: -29.291 flat angles P-C4'-P energy: -22.020 tors. eta vs tors. theta energy: -48.415 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.173 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -515.568831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.568831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.571275 (E_RNA) where: Base-Base interactions energy: -381.921 where: short stacking energy: -144.966 Base-Backbone interact. energy: 2.217 local terms energy: -136.867224 where: bonds (distance) C4'-P energy: -23.463 bonds (distance) P-C4' energy: -26.160 flat angles C4'-P-C4' energy: -29.409 flat angles P-C4'-P energy: -20.698 tors. eta vs tors. theta energy: -37.137 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: 7, replica: 3 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -526.709845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.709845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.409611 (E_RNA) where: Base-Base interactions energy: -382.283 where: short stacking energy: -138.421 Base-Backbone interact. energy: 0.417 local terms energy: -146.108755 where: bonds (distance) C4'-P energy: -28.648 bonds (distance) P-C4' energy: -24.535 flat angles C4'-P-C4' energy: -30.194 flat angles P-C4'-P energy: -23.676 tors. eta vs tors. theta energy: -39.056 Dist. restrs. and SS energy: 0.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.566 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -495.042519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.042519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.361887 (E_RNA) where: Base-Base interactions energy: -364.167 where: short stacking energy: -133.846 Base-Backbone interact. energy: -1.220 local terms energy: -131.974994 where: bonds (distance) C4'-P energy: -24.553 bonds (distance) P-C4' energy: -21.667 flat angles C4'-P-C4' energy: -31.009 flat angles P-C4'-P energy: -13.652 tors. eta vs tors. theta energy: -41.094 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: 9, replica: 6 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -469.795600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.795600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.499238 (E_RNA) where: Base-Base interactions energy: -342.620 where: short stacking energy: -121.575 Base-Backbone interact. energy: 3.829 local terms energy: -131.708312 where: bonds (distance) C4'-P energy: -23.323 bonds (distance) P-C4' energy: -23.938 flat angles C4'-P-C4' energy: -27.903 flat angles P-C4'-P energy: -22.953 tors. eta vs tors. theta energy: -33.590 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: 10, replica: 5 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -453.785699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.785699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.292245 (E_RNA) where: Base-Base interactions energy: -330.674 where: short stacking energy: -125.130 Base-Backbone interact. energy: -0.145 local terms energy: -125.473008 where: bonds (distance) C4'-P energy: -24.124 bonds (distance) P-C4' energy: -29.183 flat angles C4'-P-C4' energy: -21.196 flat angles P-C4'-P energy: -14.017 tors. eta vs tors. theta energy: -36.953 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: 1, replica: 8 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -602.596356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.596356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.706601 (E_RNA) where: Base-Base interactions energy: -430.231 where: short stacking energy: -166.433 Base-Backbone interact. energy: -0.576 local terms energy: -173.667856 where: bonds (distance) C4'-P energy: -30.746 bonds (distance) P-C4' energy: -31.121 flat angles C4'-P-C4' energy: -32.971 flat angles P-C4'-P energy: -28.461 tors. eta vs tors. theta energy: -50.369 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.768 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -587.252191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.252191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.409671 (E_RNA) where: Base-Base interactions energy: -427.063 where: short stacking energy: -163.523 Base-Backbone interact. energy: -0.000 local terms energy: -160.345858 where: bonds (distance) C4'-P energy: -21.018 bonds (distance) P-C4' energy: -31.489 flat angles C4'-P-C4' energy: -33.762 flat angles P-C4'-P energy: -23.964 tors. eta vs tors. theta energy: -50.114 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -586.668033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.668033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.862740 (E_RNA) where: Base-Base interactions energy: -432.456 where: short stacking energy: -165.102 Base-Backbone interact. energy: -0.238 local terms energy: -154.168770 where: bonds (distance) C4'-P energy: -26.318 bonds (distance) P-C4' energy: -26.383 flat angles C4'-P-C4' energy: -32.745 flat angles P-C4'-P energy: -18.740 tors. eta vs tors. theta energy: -49.983 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -570.971835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.971835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.306997 (E_RNA) where: Base-Base interactions energy: -423.293 where: short stacking energy: -162.004 Base-Backbone interact. energy: -0.412 local terms energy: -147.601606 where: bonds (distance) C4'-P energy: -25.415 bonds (distance) P-C4' energy: -19.659 flat angles C4'-P-C4' energy: -28.176 flat angles P-C4'-P energy: -25.006 tors. eta vs tors. theta energy: -49.346 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -569.076891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.076891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.447781 (E_RNA) where: Base-Base interactions energy: -412.975 where: short stacking energy: -155.300 Base-Backbone interact. energy: -0.004 local terms energy: -156.468859 where: bonds (distance) C4'-P energy: -20.722 bonds (distance) P-C4' energy: -29.151 flat angles C4'-P-C4' energy: -32.458 flat angles P-C4'-P energy: -22.907 tors. eta vs tors. theta energy: -51.231 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -542.188560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.188560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.269392 (E_RNA) where: Base-Base interactions energy: -401.656 where: short stacking energy: -152.726 Base-Backbone interact. energy: 0.541 local terms energy: -141.169845 where: bonds (distance) C4'-P energy: -25.508 bonds (distance) P-C4' energy: -26.118 flat angles C4'-P-C4' energy: -28.854 flat angles P-C4'-P energy: -20.066 tors. eta vs tors. theta energy: -40.623 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.015 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -521.253095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.253095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.027756 (E_RNA) where: Base-Base interactions energy: -393.562 where: short stacking energy: -147.991 Base-Backbone interact. energy: 1.329 local terms energy: -129.794425 where: bonds (distance) C4'-P energy: -15.729 bonds (distance) P-C4' energy: -25.346 flat angles C4'-P-C4' energy: -31.579 flat angles P-C4'-P energy: -20.883 tors. eta vs tors. theta energy: -36.257 Dist. restrs. and SS energy: 0.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -493.441172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.441172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.224028 (E_RNA) where: Base-Base interactions energy: -369.060 where: short stacking energy: -132.488 Base-Backbone interact. energy: 1.312 local terms energy: -127.476018 where: bonds (distance) C4'-P energy: -21.638 bonds (distance) P-C4' energy: -25.988 flat angles C4'-P-C4' energy: -27.529 flat angles P-C4'-P energy: -12.982 tors. eta vs tors. theta energy: -39.340 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: 9, replica: 7 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -494.954745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.954745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.545530 (E_RNA) where: Base-Base interactions energy: -354.109 where: short stacking energy: -124.966 Base-Backbone interact. energy: -0.497 local terms energy: -141.938888 where: bonds (distance) C4'-P energy: -32.146 bonds (distance) P-C4' energy: -22.309 flat angles C4'-P-C4' energy: -26.982 flat angles P-C4'-P energy: -21.939 tors. eta vs tors. theta energy: -38.563 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: 5 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -454.453979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.453979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.765857 (E_RNA) where: Base-Base interactions energy: -326.140 where: short stacking energy: -114.857 Base-Backbone interact. energy: -1.129 local terms energy: -130.496908 where: bonds (distance) C4'-P energy: -25.665 bonds (distance) P-C4' energy: -27.264 flat angles C4'-P-C4' energy: -22.944 flat angles P-C4'-P energy: -17.095 tors. eta vs tors. theta energy: -37.528 Dist. restrs. and SS energy: 3.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -606.070039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.070039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.247650 (E_RNA) where: Base-Base interactions energy: -432.032 where: short stacking energy: -163.341 Base-Backbone interact. energy: -0.041 local terms energy: -174.174518 where: bonds (distance) C4'-P energy: -31.613 bonds (distance) P-C4' energy: -30.762 flat angles C4'-P-C4' energy: -31.132 flat angles P-C4'-P energy: -27.966 tors. eta vs tors. theta energy: -52.701 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -584.871353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.871353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.064482 (E_RNA) where: Base-Base interactions energy: -426.308 where: short stacking energy: -166.347 Base-Backbone interact. energy: -0.042 local terms energy: -161.012425 where: bonds (distance) C4'-P energy: -27.088 bonds (distance) P-C4' energy: -28.843 flat angles C4'-P-C4' energy: -30.851 flat angles P-C4'-P energy: -23.973 tors. eta vs tors. theta energy: -50.258 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.298 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -590.315735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.315735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.461729 (E_RNA) where: Base-Base interactions energy: -427.429 where: short stacking energy: -159.757 Base-Backbone interact. energy: -0.000 local terms energy: -163.032248 where: bonds (distance) C4'-P energy: -23.845 bonds (distance) P-C4' energy: -28.984 flat angles C4'-P-C4' energy: -32.823 flat angles P-C4'-P energy: -27.416 tors. eta vs tors. theta energy: -49.965 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -577.760049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.760049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.160514 (E_RNA) where: Base-Base interactions energy: -421.967 where: short stacking energy: -164.637 Base-Backbone interact. energy: -0.006 local terms energy: -156.187335 where: bonds (distance) C4'-P energy: -24.769 bonds (distance) P-C4' energy: -24.190 flat angles C4'-P-C4' energy: -34.068 flat angles P-C4'-P energy: -22.902 tors. eta vs tors. theta energy: -50.258 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -579.672251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.672251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.902256 (E_RNA) where: Base-Base interactions energy: -415.347 where: short stacking energy: -159.346 Base-Backbone interact. energy: -0.043 local terms energy: -164.511995 where: bonds (distance) C4'-P energy: -27.792 bonds (distance) P-C4' energy: -27.727 flat angles C4'-P-C4' energy: -33.047 flat angles P-C4'-P energy: -25.108 tors. eta vs tors. theta energy: -50.837 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -542.723994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.723994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.313804 (E_RNA) where: Base-Base interactions energy: -401.565 where: short stacking energy: -142.735 Base-Backbone interact. energy: -0.060 local terms energy: -141.688939 where: bonds (distance) C4'-P energy: -20.522 bonds (distance) P-C4' energy: -26.356 flat angles C4'-P-C4' energy: -31.112 flat angles P-C4'-P energy: -24.191 tors. eta vs tors. theta energy: -39.507 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -497.042629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.042629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.032944 (E_RNA) where: Base-Base interactions energy: -371.732 where: short stacking energy: -130.194 Base-Backbone interact. energy: 3.357 local terms energy: -133.657084 where: bonds (distance) C4'-P energy: -23.805 bonds (distance) P-C4' energy: -23.500 flat angles C4'-P-C4' energy: -25.767 flat angles P-C4'-P energy: -25.115 tors. eta vs tors. theta energy: -35.469 Dist. restrs. and SS energy: 4.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -501.114462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.114462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.477333 (E_RNA) where: Base-Base interactions energy: -365.043 where: short stacking energy: -137.453 Base-Backbone interact. energy: 0.096 local terms energy: -137.530953 where: bonds (distance) C4'-P energy: -22.810 bonds (distance) P-C4' energy: -26.784 flat angles C4'-P-C4' energy: -28.590 flat angles P-C4'-P energy: -21.534 tors. eta vs tors. theta energy: -37.813 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: 9, replica: 5 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -455.405755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.405755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.384840 (E_RNA) where: Base-Base interactions energy: -330.334 where: short stacking energy: -126.724 Base-Backbone interact. energy: -1.562 local terms energy: -129.488518 where: bonds (distance) C4'-P energy: -24.186 bonds (distance) P-C4' energy: -28.893 flat angles C4'-P-C4' energy: -29.673 flat angles P-C4'-P energy: -10.582 tors. eta vs tors. theta energy: -36.154 Dist. restrs. and SS energy: 5.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -478.404913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.404913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.342766 (E_RNA) where: Base-Base interactions energy: -351.959 where: short stacking energy: -129.731 Base-Backbone interact. energy: -0.416 local terms energy: -129.968067 where: bonds (distance) C4'-P energy: -21.259 bonds (distance) P-C4' energy: -27.082 flat angles C4'-P-C4' energy: -22.979 flat angles P-C4'-P energy: -21.124 tors. eta vs tors. theta energy: -37.524 Dist. restrs. and SS energy: 3.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -601.712703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.712703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.850434 (E_RNA) where: Base-Base interactions energy: -430.516 where: short stacking energy: -162.606 Base-Backbone interact. energy: -0.001 local terms energy: -171.333889 where: bonds (distance) C4'-P energy: -31.319 bonds (distance) P-C4' energy: -30.000 flat angles C4'-P-C4' energy: -32.736 flat angles P-C4'-P energy: -27.112 tors. eta vs tors. theta energy: -50.167 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -599.246071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.246071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.399595 (E_RNA) where: Base-Base interactions energy: -442.685 where: short stacking energy: -169.689 Base-Backbone interact. energy: -0.001 local terms energy: -156.712809 where: bonds (distance) C4'-P energy: -20.862 bonds (distance) P-C4' energy: -27.608 flat angles C4'-P-C4' energy: -32.111 flat angles P-C4'-P energy: -25.512 tors. eta vs tors. theta energy: -50.620 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -576.021673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.021673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.273867 (E_RNA) where: Base-Base interactions energy: -418.095 where: short stacking energy: -157.880 Base-Backbone interact. energy: -0.006 local terms energy: -159.060897 where: bonds (distance) C4'-P energy: -28.863 bonds (distance) P-C4' energy: -29.510 flat angles C4'-P-C4' energy: -27.444 flat angles P-C4'-P energy: -23.986 tors. eta vs tors. theta energy: -49.258 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.888 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -590.841839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.841839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.021340 (E_RNA) where: Base-Base interactions energy: -435.673 where: short stacking energy: -163.192 Base-Backbone interact. energy: -0.124 local terms energy: -155.225120 where: bonds (distance) C4'-P energy: -25.577 bonds (distance) P-C4' energy: -21.574 flat angles C4'-P-C4' energy: -32.396 flat angles P-C4'-P energy: -25.692 tors. eta vs tors. theta energy: -49.985 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -572.287254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.287254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.438668 (E_RNA) where: Base-Base interactions energy: -426.205 where: short stacking energy: -164.618 Base-Backbone interact. energy: -0.001 local terms energy: -146.518548 where: bonds (distance) C4'-P energy: -27.827 bonds (distance) P-C4' energy: -20.623 flat angles C4'-P-C4' energy: -26.560 flat angles P-C4'-P energy: -24.592 tors. eta vs tors. theta energy: -46.917 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.286 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -504.977417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.977417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.946574 (E_RNA) where: Base-Base interactions energy: -379.998 where: short stacking energy: -138.940 Base-Backbone interact. energy: 1.297 local terms energy: -132.246029 where: bonds (distance) C4'-P energy: -28.140 bonds (distance) P-C4' energy: -24.635 flat angles C4'-P-C4' energy: -24.291 flat angles P-C4'-P energy: -18.621 tors. eta vs tors. theta energy: -36.559 Dist. restrs. and SS energy: 5.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -518.715310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.715310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.315454 (E_RNA) where: Base-Base interactions energy: -375.523 where: short stacking energy: -138.210 Base-Backbone interact. energy: 0.654 local terms energy: -144.446386 where: bonds (distance) C4'-P energy: -26.412 bonds (distance) P-C4' energy: -29.154 flat angles C4'-P-C4' energy: -27.020 flat angles P-C4'-P energy: -22.166 tors. eta vs tors. theta energy: -39.695 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: 5 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -482.980591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.980591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.342701 (E_RNA) where: Base-Base interactions energy: -348.123 where: short stacking energy: -134.793 Base-Backbone interact. energy: 0.908 local terms energy: -139.266859 where: bonds (distance) C4'-P energy: -22.997 bonds (distance) P-C4' energy: -25.396 flat angles C4'-P-C4' energy: -32.577 flat angles P-C4'-P energy: -19.405 tors. eta vs tors. theta energy: -38.892 Dist. restrs. and SS energy: 3.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.140 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -476.839234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.839234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.273583 (E_RNA) where: Base-Base interactions energy: -353.611 where: short stacking energy: -129.502 Base-Backbone interact. energy: 0.046 local terms energy: -124.708748 where: bonds (distance) C4'-P energy: -25.789 bonds (distance) P-C4' energy: -21.587 flat angles C4'-P-C4' energy: -24.292 flat angles P-C4'-P energy: -15.556 tors. eta vs tors. theta energy: -37.485 Dist. restrs. and SS energy: 1.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -487.278826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.278826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.442636 (E_RNA) where: Base-Base interactions energy: -361.084 where: short stacking energy: -130.278 Base-Backbone interact. energy: 1.672 local terms energy: -129.030245 where: bonds (distance) C4'-P energy: -21.771 bonds (distance) P-C4' energy: -16.574 flat angles C4'-P-C4' energy: -30.780 flat angles P-C4'-P energy: -20.558 tors. eta vs tors. theta energy: -39.347 Dist. restrs. and SS energy: 1.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -601.010441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.010441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.158460 (E_RNA) where: Base-Base interactions energy: -440.485 where: short stacking energy: -171.555 Base-Backbone interact. energy: -0.000 local terms energy: -160.673410 where: bonds (distance) C4'-P energy: -32.031 bonds (distance) P-C4' energy: -26.445 flat angles C4'-P-C4' energy: -31.975 flat angles P-C4'-P energy: -20.087 tors. eta vs tors. theta energy: -50.136 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -593.715146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.715146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.850707 (E_RNA) where: Base-Base interactions energy: -432.727 where: short stacking energy: -167.597 Base-Backbone interact. energy: -0.002 local terms energy: -161.121427 where: bonds (distance) C4'-P energy: -20.307 bonds (distance) P-C4' energy: -32.089 flat angles C4'-P-C4' energy: -31.933 flat angles P-C4'-P energy: -25.495 tors. eta vs tors. theta energy: -51.298 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: 1 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -588.519261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.519261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.171506 (E_RNA) where: Base-Base interactions energy: -422.439 where: short stacking energy: -158.535 Base-Backbone interact. energy: -0.001 local terms energy: -166.767291 where: bonds (distance) C4'-P energy: -27.700 bonds (distance) P-C4' energy: -29.561 flat angles C4'-P-C4' energy: -33.351 flat angles P-C4'-P energy: -26.012 tors. eta vs tors. theta energy: -50.144 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.036 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -560.475661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.475661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.778064 (E_RNA) where: Base-Base interactions energy: -412.617 where: short stacking energy: -153.486 Base-Backbone interact. energy: -0.007 local terms energy: -148.372084 where: bonds (distance) C4'-P energy: -26.217 bonds (distance) P-C4' energy: -23.533 flat angles C4'-P-C4' energy: -29.214 flat angles P-C4'-P energy: -20.928 tors. eta vs tors. theta energy: -48.480 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.219 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -563.308576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.308576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.768844 (E_RNA) where: Base-Base interactions energy: -415.676 where: short stacking energy: -157.371 Base-Backbone interact. energy: -0.006 local terms energy: -148.087383 where: bonds (distance) C4'-P energy: -18.664 bonds (distance) P-C4' energy: -26.464 flat angles C4'-P-C4' energy: -29.603 flat angles P-C4'-P energy: -23.502 tors. eta vs tors. theta energy: -49.855 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -522.721474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.721474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.900769 (E_RNA) where: Base-Base interactions energy: -384.424 where: short stacking energy: -134.622 Base-Backbone interact. energy: 0.680 local terms energy: -139.156470 where: bonds (distance) C4'-P energy: -25.875 bonds (distance) P-C4' energy: -29.850 flat angles C4'-P-C4' energy: -26.284 flat angles P-C4'-P energy: -19.190 tors. eta vs tors. theta energy: -37.958 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -481.043208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.043208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.280720 (E_RNA) where: Base-Base interactions energy: -369.571 where: short stacking energy: -133.482 Base-Backbone interact. energy: 2.402 local terms energy: -115.111550 where: bonds (distance) C4'-P energy: -7.869 bonds (distance) P-C4' energy: -23.769 flat angles C4'-P-C4' energy: -27.693 flat angles P-C4'-P energy: -18.376 tors. eta vs tors. theta energy: -37.404 Dist. restrs. and SS energy: 1.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -505.377823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.377823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.169110 (E_RNA) where: Base-Base interactions energy: -377.853 where: short stacking energy: -141.098 Base-Backbone interact. energy: -0.229 local terms energy: -128.086366 where: bonds (distance) C4'-P energy: -19.701 bonds (distance) P-C4' energy: -19.431 flat angles C4'-P-C4' energy: -29.069 flat angles P-C4'-P energy: -17.616 tors. eta vs tors. theta energy: -42.269 Dist. restrs. and SS energy: 0.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -497.934819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.934819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.789783 (E_RNA) where: Base-Base interactions energy: -375.839 where: short stacking energy: -143.967 Base-Backbone interact. energy: 5.238 local terms energy: -128.188056 where: bonds (distance) C4'-P energy: -20.145 bonds (distance) P-C4' energy: -23.264 flat angles C4'-P-C4' energy: -28.013 flat angles P-C4'-P energy: -16.579 tors. eta vs tors. theta energy: -40.187 Dist. restrs. and SS energy: 0.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -464.993083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.993083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.404857 (E_RNA) where: Base-Base interactions energy: -339.740 where: short stacking energy: -121.064 Base-Backbone interact. energy: -0.772 local terms energy: -126.892602 where: bonds (distance) C4'-P energy: -28.242 bonds (distance) P-C4' energy: -27.856 flat angles C4'-P-C4' energy: -23.226 flat angles P-C4'-P energy: -12.597 tors. eta vs tors. theta energy: -34.971 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: 1, replica: 10 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -602.921526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.921526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.014857 (E_RNA) where: Base-Base interactions energy: -430.176 where: short stacking energy: -165.388 Base-Backbone interact. energy: -0.123 local terms energy: -172.716119 where: bonds (distance) C4'-P energy: -28.897 bonds (distance) P-C4' energy: -28.802 flat angles C4'-P-C4' energy: -35.278 flat angles P-C4'-P energy: -27.688 tors. eta vs tors. theta energy: -52.051 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -587.459395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.459395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.577792 (E_RNA) where: Base-Base interactions energy: -428.923 where: short stacking energy: -158.938 Base-Backbone interact. energy: -0.011 local terms energy: -158.644339 where: bonds (distance) C4'-P energy: -27.345 bonds (distance) P-C4' energy: -28.079 flat angles C4'-P-C4' energy: -33.389 flat angles P-C4'-P energy: -23.788 tors. eta vs tors. theta energy: -46.043 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -583.408015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.408015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.726736 (E_RNA) where: Base-Base interactions energy: -426.856 where: short stacking energy: -161.558 Base-Backbone interact. energy: -0.001 local terms energy: -156.869826 where: bonds (distance) C4'-P energy: -28.726 bonds (distance) P-C4' energy: -26.518 flat angles C4'-P-C4' energy: -27.660 flat angles P-C4'-P energy: -22.752 tors. eta vs tors. theta energy: -51.213 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -580.890032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.890032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.392344 (E_RNA) where: Base-Base interactions energy: -420.851 where: short stacking energy: -154.418 Base-Backbone interact. energy: 0.467 local terms energy: -161.008482 where: bonds (distance) C4'-P energy: -25.354 bonds (distance) P-C4' energy: -30.870 flat angles C4'-P-C4' energy: -32.482 flat angles P-C4'-P energy: -21.457 tors. eta vs tors. theta energy: -50.846 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -565.269017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.269017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.476024 (E_RNA) where: Base-Base interactions energy: -416.029 where: short stacking energy: -158.810 Base-Backbone interact. energy: -0.004 local terms energy: -149.443010 where: bonds (distance) C4'-P energy: -18.526 bonds (distance) P-C4' energy: -25.771 flat angles C4'-P-C4' energy: -32.072 flat angles P-C4'-P energy: -23.980 tors. eta vs tors. theta energy: -49.094 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -495.320061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.320061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.542894 (E_RNA) where: Base-Base interactions energy: -366.222 where: short stacking energy: -135.031 Base-Backbone interact. energy: -0.096 local terms energy: -130.224579 where: bonds (distance) C4'-P energy: -18.756 bonds (distance) P-C4' energy: -30.146 flat angles C4'-P-C4' energy: -27.018 flat angles P-C4'-P energy: -18.854 tors. eta vs tors. theta energy: -35.451 Dist. restrs. and SS energy: 1.223 (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: 9 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -528.761401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.761401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.147695 (E_RNA) where: Base-Base interactions energy: -404.393 where: short stacking energy: -148.945 Base-Backbone interact. energy: 0.662 local terms energy: -125.417522 where: bonds (distance) C4'-P energy: -24.803 bonds (distance) P-C4' energy: -11.625 flat angles C4'-P-C4' energy: -28.847 flat angles P-C4'-P energy: -22.144 tors. eta vs tors. theta energy: -37.998 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -523.377339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.377339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.633901 (E_RNA) where: Base-Base interactions energy: -383.033 where: short stacking energy: -144.411 Base-Backbone interact. energy: -0.006 local terms energy: -140.594735 where: bonds (distance) C4'-P energy: -24.146 bonds (distance) P-C4' energy: -22.501 flat angles C4'-P-C4' energy: -26.864 flat angles P-C4'-P energy: -21.173 tors. eta vs tors. theta energy: -45.911 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -495.791887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.791887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.928185 (E_RNA) where: Base-Base interactions energy: -369.870 where: short stacking energy: -135.508 Base-Backbone interact. energy: 1.562 local terms energy: -128.620326 where: bonds (distance) C4'-P energy: -8.593 bonds (distance) P-C4' energy: -29.574 flat angles C4'-P-C4' energy: -31.368 flat angles P-C4'-P energy: -21.576 tors. eta vs tors. theta energy: -37.509 Dist. restrs. and SS energy: 1.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -458.596323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.596323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.958412 (E_RNA) where: Base-Base interactions energy: -340.425 where: short stacking energy: -122.716 Base-Backbone interact. energy: -0.148 local terms energy: -120.464429 where: bonds (distance) C4'-P energy: -24.834 bonds (distance) P-C4' energy: -17.908 flat angles C4'-P-C4' energy: -27.009 flat angles P-C4'-P energy: -17.101 tors. eta vs tors. theta energy: -33.613 Dist. restrs. and SS energy: 2.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.079 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -593.499276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.499276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.620332 (E_RNA) where: Base-Base interactions energy: -434.248 where: short stacking energy: -161.493 Base-Backbone interact. energy: -0.003 local terms energy: -159.369150 where: bonds (distance) C4'-P energy: -29.008 bonds (distance) P-C4' energy: -24.516 flat angles C4'-P-C4' energy: -32.780 flat angles P-C4'-P energy: -24.625 tors. eta vs tors. theta energy: -48.441 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -588.069333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.069333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.434295 (E_RNA) where: Base-Base interactions energy: -426.474 where: short stacking energy: -159.474 Base-Backbone interact. energy: -0.001 local terms energy: -161.959570 where: bonds (distance) C4'-P energy: -27.084 bonds (distance) P-C4' energy: -29.877 flat angles C4'-P-C4' energy: -29.107 flat angles P-C4'-P energy: -25.016 tors. eta vs tors. theta energy: -50.875 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: 3, replica: 1 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -597.867722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.867722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.065714 (E_RNA) where: Base-Base interactions energy: -434.685 where: short stacking energy: -163.010 Base-Backbone interact. energy: -0.005 local terms energy: -163.997598 where: bonds (distance) C4'-P energy: -23.040 bonds (distance) P-C4' energy: -33.599 flat angles C4'-P-C4' energy: -32.536 flat angles P-C4'-P energy: -24.628 tors. eta vs tors. theta energy: -50.194 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.622 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -576.170168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.170168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.404841 (E_RNA) where: Base-Base interactions energy: -428.172 where: short stacking energy: -165.526 Base-Backbone interact. energy: -0.001 local terms energy: -148.232617 where: bonds (distance) C4'-P energy: -21.312 bonds (distance) P-C4' energy: -26.606 flat angles C4'-P-C4' energy: -29.444 flat angles P-C4'-P energy: -22.320 tors. eta vs tors. theta energy: -48.550 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -571.960936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.960936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.287158 (E_RNA) where: Base-Base interactions energy: -425.350 where: short stacking energy: -162.638 Base-Backbone interact. energy: -0.001 local terms energy: -146.936133 where: bonds (distance) C4'-P energy: -22.571 bonds (distance) P-C4' energy: -20.346 flat angles C4'-P-C4' energy: -27.930 flat angles P-C4'-P energy: -25.152 tors. eta vs tors. theta energy: -50.937 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -501.029122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.029122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.710193 (E_RNA) where: Base-Base interactions energy: -365.438 where: short stacking energy: -136.354 Base-Backbone interact. energy: -0.112 local terms energy: -136.160630 where: bonds (distance) C4'-P energy: -29.875 bonds (distance) P-C4' energy: -25.836 flat angles C4'-P-C4' energy: -28.086 flat angles P-C4'-P energy: -16.634 tors. eta vs tors. theta energy: -35.730 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: 7, replica: 3 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -532.856259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.856259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.325158 (E_RNA) where: Base-Base interactions energy: -387.513 where: short stacking energy: -146.706 Base-Backbone interact. energy: -0.032 local terms energy: -145.779235 where: bonds (distance) C4'-P energy: -22.609 bonds (distance) P-C4' energy: -33.509 flat angles C4'-P-C4' energy: -28.742 flat angles P-C4'-P energy: -19.090 tors. eta vs tors. theta energy: -41.829 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -503.701799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.701799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.313450 (E_RNA) where: Base-Base interactions energy: -376.481 where: short stacking energy: -137.581 Base-Backbone interact. energy: 0.313 local terms energy: -128.145394 where: bonds (distance) C4'-P energy: -22.779 bonds (distance) P-C4' energy: -15.530 flat angles C4'-P-C4' energy: -27.127 flat angles P-C4'-P energy: -21.077 tors. eta vs tors. theta energy: -41.633 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -493.544042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.544042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.243940 (E_RNA) where: Base-Base interactions energy: -354.352 where: short stacking energy: -125.741 Base-Backbone interact. energy: -0.335 local terms energy: -139.556865 where: bonds (distance) C4'-P energy: -24.376 bonds (distance) P-C4' energy: -27.809 flat angles C4'-P-C4' energy: -29.670 flat angles P-C4'-P energy: -19.788 tors. eta vs tors. theta energy: -37.914 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: 10, replica: 7 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -474.447182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.447182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.993287 (E_RNA) where: Base-Base interactions energy: -353.802 where: short stacking energy: -128.273 Base-Backbone interact. energy: 0.655 local terms energy: -122.845640 where: bonds (distance) C4'-P energy: -14.239 bonds (distance) P-C4' energy: -26.255 flat angles C4'-P-C4' energy: -29.211 flat angles P-C4'-P energy: -17.350 tors. eta vs tors. theta energy: -35.790 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: 1, replica: 10 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -605.902822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.902822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.075670 (E_RNA) where: Base-Base interactions energy: -438.208 where: short stacking energy: -172.228 Base-Backbone interact. energy: -0.001 local terms energy: -167.867265 where: bonds (distance) C4'-P energy: -30.047 bonds (distance) P-C4' energy: -28.834 flat angles C4'-P-C4' energy: -34.334 flat angles P-C4'-P energy: -23.880 tors. eta vs tors. theta energy: -50.772 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -584.014488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.014488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.144440 (E_RNA) where: Base-Base interactions energy: -431.949 where: short stacking energy: -163.748 Base-Backbone interact. energy: -0.003 local terms energy: -153.284865 where: bonds (distance) C4'-P energy: -26.298 bonds (distance) P-C4' energy: -25.777 flat angles C4'-P-C4' energy: -29.417 flat angles P-C4'-P energy: -24.456 tors. eta vs tors. theta energy: -47.337 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.093 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -574.339237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.339237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.461124 (E_RNA) where: Base-Base interactions energy: -424.461 where: short stacking energy: -159.811 Base-Backbone interact. energy: -0.060 local terms energy: -149.940327 where: bonds (distance) C4'-P energy: -26.700 bonds (distance) P-C4' energy: -23.023 flat angles C4'-P-C4' energy: -30.067 flat angles P-C4'-P energy: -21.985 tors. eta vs tors. theta energy: -48.166 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -571.465171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.465171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.553788 (E_RNA) where: Base-Base interactions energy: -429.313 where: short stacking energy: -159.842 Base-Backbone interact. energy: -0.042 local terms energy: -142.198828 where: bonds (distance) C4'-P energy: -14.286 bonds (distance) P-C4' energy: -25.620 flat angles C4'-P-C4' energy: -27.440 flat angles P-C4'-P energy: -25.800 tors. eta vs tors. theta energy: -49.052 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -572.536544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.536544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.783964 (E_RNA) where: Base-Base interactions energy: -428.762 where: short stacking energy: -164.165 Base-Backbone interact. energy: -0.002 local terms energy: -144.019372 where: bonds (distance) C4'-P energy: -20.784 bonds (distance) P-C4' energy: -29.383 flat angles C4'-P-C4' energy: -30.446 flat angles P-C4'-P energy: -14.342 tors. eta vs tors. theta energy: -49.064 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -531.192409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.192409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.514889 (E_RNA) where: Base-Base interactions energy: -392.240 where: short stacking energy: -146.862 Base-Backbone interact. energy: -0.291 local terms energy: -138.984848 where: bonds (distance) C4'-P energy: -27.643 bonds (distance) P-C4' energy: -24.453 flat angles C4'-P-C4' energy: -27.692 flat angles P-C4'-P energy: -15.784 tors. eta vs tors. theta energy: -43.412 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: 5 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -499.884272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.884272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.253805 (E_RNA) where: Base-Base interactions energy: -373.465 where: short stacking energy: -141.569 Base-Backbone interact. energy: -0.258 local terms energy: -127.530599 where: bonds (distance) C4'-P energy: -22.934 bonds (distance) P-C4' energy: -23.357 flat angles C4'-P-C4' energy: -27.116 flat angles P-C4'-P energy: -14.612 tors. eta vs tors. theta energy: -39.512 Dist. restrs. and SS energy: 1.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -503.011008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.011008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.063341 (E_RNA) where: Base-Base interactions energy: -374.420 where: short stacking energy: -134.644 Base-Backbone interact. energy: 1.632 local terms energy: -131.275291 where: bonds (distance) C4'-P energy: -20.420 bonds (distance) P-C4' energy: -22.018 flat angles C4'-P-C4' energy: -28.438 flat angles P-C4'-P energy: -23.152 tors. eta vs tors. theta energy: -37.247 Dist. restrs. and SS energy: 1.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -490.626184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.626184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.597279 (E_RNA) where: Base-Base interactions energy: -356.629 where: short stacking energy: -133.767 Base-Backbone interact. energy: -0.185 local terms energy: -134.783186 where: bonds (distance) C4'-P energy: -27.775 bonds (distance) P-C4' energy: -23.400 flat angles C4'-P-C4' energy: -27.679 flat angles P-C4'-P energy: -19.858 tors. eta vs tors. theta energy: -36.072 Dist. restrs. and SS energy: 0.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -456.481485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.481485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.404765 (E_RNA) where: Base-Base interactions energy: -349.957 where: short stacking energy: -125.441 Base-Backbone interact. energy: 1.127 local terms energy: -108.574448 where: bonds (distance) C4'-P energy: -13.761 bonds (distance) P-C4' energy: -11.372 flat angles C4'-P-C4' energy: -25.561 flat angles P-C4'-P energy: -20.581 tors. eta vs tors. theta energy: -37.300 Dist. restrs. and SS energy: 0.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -597.231203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.231203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.588063 (E_RNA) where: Base-Base interactions energy: -432.450 where: short stacking energy: -165.023 Base-Backbone interact. energy: -0.004 local terms energy: -165.134147 where: bonds (distance) C4'-P energy: -31.387 bonds (distance) P-C4' energy: -24.765 flat angles C4'-P-C4' energy: -30.801 flat angles P-C4'-P energy: -27.099 tors. eta vs tors. theta energy: -51.083 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -593.801787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.801787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.845843 (E_RNA) where: Base-Base interactions energy: -432.284 where: short stacking energy: -164.440 Base-Backbone interact. energy: -0.001 local terms energy: -162.929101 where: bonds (distance) C4'-P energy: -30.140 bonds (distance) P-C4' energy: -25.732 flat angles C4'-P-C4' energy: -32.223 flat angles P-C4'-P energy: -22.681 tors. eta vs tors. theta energy: -52.153 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.368 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -581.801330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.801330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.988245 (E_RNA) where: Base-Base interactions energy: -419.235 where: short stacking energy: -154.337 Base-Backbone interact. energy: -0.000 local terms energy: -162.753300 where: bonds (distance) C4'-P energy: -29.445 bonds (distance) P-C4' energy: -28.538 flat angles C4'-P-C4' energy: -32.117 flat angles P-C4'-P energy: -23.276 tors. eta vs tors. theta energy: -49.377 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: 2 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -568.844699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.844699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.317288 (E_RNA) where: Base-Base interactions energy: -418.135 where: short stacking energy: -160.051 Base-Backbone interact. energy: -0.132 local terms energy: -151.050055 where: bonds (distance) C4'-P energy: -24.301 bonds (distance) P-C4' energy: -30.122 flat angles C4'-P-C4' energy: -25.629 flat angles P-C4'-P energy: -22.788 tors. eta vs tors. theta energy: -48.210 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -576.828711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.828711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.319841 (E_RNA) where: Base-Base interactions energy: -423.804 where: short stacking energy: -162.099 Base-Backbone interact. energy: -0.005 local terms energy: -153.511722 where: bonds (distance) C4'-P energy: -24.524 bonds (distance) P-C4' energy: -25.893 flat angles C4'-P-C4' energy: -31.797 flat angles P-C4'-P energy: -19.388 tors. eta vs tors. theta energy: -51.909 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -537.509007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.509007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.938003 (E_RNA) where: Base-Base interactions energy: -401.039 where: short stacking energy: -140.477 Base-Backbone interact. energy: 0.014 local terms energy: -136.912600 where: bonds (distance) C4'-P energy: -15.563 bonds (distance) P-C4' energy: -26.274 flat angles C4'-P-C4' energy: -28.987 flat angles P-C4'-P energy: -22.925 tors. eta vs tors. theta energy: -43.164 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: 9 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -503.269523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.269523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.921705 (E_RNA) where: Base-Base interactions energy: -372.257 where: short stacking energy: -128.140 Base-Backbone interact. energy: -0.496 local terms energy: -131.168650 where: bonds (distance) C4'-P energy: -23.279 bonds (distance) P-C4' energy: -20.148 flat angles C4'-P-C4' energy: -29.886 flat angles P-C4'-P energy: -16.434 tors. eta vs tors. theta energy: -41.421 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -491.109364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.109364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.716991 (E_RNA) where: Base-Base interactions energy: -357.670 where: short stacking energy: -132.504 Base-Backbone interact. energy: -0.355 local terms energy: -133.692577 where: bonds (distance) C4'-P energy: -22.608 bonds (distance) P-C4' energy: -29.918 flat angles C4'-P-C4' energy: -23.370 flat angles P-C4'-P energy: -20.774 tors. eta vs tors. theta energy: -37.022 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -486.878952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.878952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.743663 (E_RNA) where: Base-Base interactions energy: -356.538 where: short stacking energy: -128.844 Base-Backbone interact. energy: 1.982 local terms energy: -135.649929 where: bonds (distance) C4'-P energy: -25.365 bonds (distance) P-C4' energy: -21.530 flat angles C4'-P-C4' energy: -27.719 flat angles P-C4'-P energy: -21.857 tors. eta vs tors. theta energy: -39.179 Dist. restrs. and SS energy: 2.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.462 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -458.231829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.231829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.605113 (E_RNA) where: Base-Base interactions energy: -338.584 where: short stacking energy: -128.323 Base-Backbone interact. energy: 1.930 local terms energy: -124.950699 where: bonds (distance) C4'-P energy: -27.563 bonds (distance) P-C4' energy: -24.053 flat angles C4'-P-C4' energy: -18.761 flat angles P-C4'-P energy: -20.758 tors. eta vs tors. theta energy: -33.815 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: 1, replica: 10 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -600.697929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.697929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.048078 (E_RNA) where: Base-Base interactions energy: -438.895 where: short stacking energy: -168.479 Base-Backbone interact. energy: -0.001 local terms energy: -162.152532 where: bonds (distance) C4'-P energy: -29.642 bonds (distance) P-C4' energy: -28.943 flat angles C4'-P-C4' energy: -32.835 flat angles P-C4'-P energy: -20.582 tors. eta vs tors. theta energy: -50.151 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: 4 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -577.313899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.313899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.762380 (E_RNA) where: Base-Base interactions energy: -422.415 where: short stacking energy: -161.364 Base-Backbone interact. energy: -0.133 local terms energy: -155.214690 where: bonds (distance) C4'-P energy: -29.730 bonds (distance) P-C4' energy: -26.563 flat angles C4'-P-C4' energy: -32.748 flat angles P-C4'-P energy: -18.351 tors. eta vs tors. theta energy: -47.823 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -586.731304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.731304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.967573 (E_RNA) where: Base-Base interactions energy: -432.838 where: short stacking energy: -164.729 Base-Backbone interact. energy: -0.001 local terms energy: -154.487009 where: bonds (distance) C4'-P energy: -24.302 bonds (distance) P-C4' energy: -25.245 flat angles C4'-P-C4' energy: -32.122 flat angles P-C4'-P energy: -23.114 tors. eta vs tors. theta energy: -49.704 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.358 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -578.986190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.986190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.155103 (E_RNA) where: Base-Base interactions energy: -415.930 where: short stacking energy: -156.796 Base-Backbone interact. energy: -0.001 local terms energy: -163.966490 where: bonds (distance) C4'-P energy: -25.807 bonds (distance) P-C4' energy: -32.618 flat angles C4'-P-C4' energy: -31.234 flat angles P-C4'-P energy: -22.893 tors. eta vs tors. theta energy: -51.414 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.743 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -579.732281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.732281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.964099 (E_RNA) where: Base-Base interactions energy: -416.444 where: short stacking energy: -157.047 Base-Backbone interact. energy: 0.173 local terms energy: -163.692690 where: bonds (distance) C4'-P energy: -28.633 bonds (distance) P-C4' energy: -30.154 flat angles C4'-P-C4' energy: -33.262 flat angles P-C4'-P energy: -20.109 tors. eta vs tors. theta energy: -51.534 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -541.917272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.917272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.129896 (E_RNA) where: Base-Base interactions energy: -404.785 where: short stacking energy: -152.052 Base-Backbone interact. energy: -0.021 local terms energy: -137.323523 where: bonds (distance) C4'-P energy: -23.725 bonds (distance) P-C4' energy: -21.475 flat angles C4'-P-C4' energy: -32.978 flat angles P-C4'-P energy: -15.757 tors. eta vs tors. theta energy: -43.389 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -498.472716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.472716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.680898 (E_RNA) where: Base-Base interactions energy: -358.725 where: short stacking energy: -127.609 Base-Backbone interact. energy: -0.323 local terms energy: -139.632998 where: bonds (distance) C4'-P energy: -25.171 bonds (distance) P-C4' energy: -25.355 flat angles C4'-P-C4' energy: -30.054 flat angles P-C4'-P energy: -18.662 tors. eta vs tors. theta energy: -40.391 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: 6 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -481.076566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.076566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.066622 (E_RNA) where: Base-Base interactions energy: -345.176 where: short stacking energy: -122.032 Base-Backbone interact. energy: 0.023 local terms energy: -137.913724 where: bonds (distance) C4'-P energy: -18.129 bonds (distance) P-C4' energy: -31.862 flat angles C4'-P-C4' energy: -28.740 flat angles P-C4'-P energy: -19.153 tors. eta vs tors. theta energy: -40.030 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: 9, replica: 5 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -469.608005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.608005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.208649 (E_RNA) where: Base-Base interactions energy: -353.380 where: short stacking energy: -127.716 Base-Backbone interact. energy: 0.171 local terms energy: -119.859767 where: bonds (distance) C4'-P energy: -10.891 bonds (distance) P-C4' energy: -27.556 flat angles C4'-P-C4' energy: -25.290 flat angles P-C4'-P energy: -19.358 tors. eta vs tors. theta energy: -36.766 Dist. restrs. and SS energy: 2.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.860 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -475.224218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.224218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.206576 (E_RNA) where: Base-Base interactions energy: -346.654 where: short stacking energy: -118.668 Base-Backbone interact. energy: -0.769 local terms energy: -128.783682 where: bonds (distance) C4'-P energy: -22.609 bonds (distance) P-C4' energy: -21.004 flat angles C4'-P-C4' energy: -32.673 flat angles P-C4'-P energy: -15.892 tors. eta vs tors. theta energy: -36.606 Dist. restrs. and SS energy: 0.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -596.630320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.630320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.708724 (E_RNA) where: Base-Base interactions energy: -429.158 where: short stacking energy: -159.648 Base-Backbone interact. energy: -0.127 local terms energy: -167.424219 where: bonds (distance) C4'-P energy: -27.381 bonds (distance) P-C4' energy: -34.334 flat angles C4'-P-C4' energy: -31.862 flat angles P-C4'-P energy: -25.504 tors. eta vs tors. theta energy: -48.343 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -589.137935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.137935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.198296 (E_RNA) where: Base-Base interactions energy: -435.158 where: short stacking energy: -164.371 Base-Backbone interact. energy: -0.761 local terms energy: -153.278660 where: bonds (distance) C4'-P energy: -19.976 bonds (distance) P-C4' energy: -30.484 flat angles C4'-P-C4' energy: -30.456 flat angles P-C4'-P energy: -21.861 tors. eta vs tors. theta energy: -50.501 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -593.989421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.989421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.334679 (E_RNA) where: Base-Base interactions energy: -425.549 where: short stacking energy: -163.230 Base-Backbone interact. energy: -0.000 local terms energy: -168.785263 where: bonds (distance) C4'-P energy: -33.686 bonds (distance) P-C4' energy: -27.174 flat angles C4'-P-C4' energy: -33.914 flat angles P-C4'-P energy: -21.303 tors. eta vs tors. theta energy: -52.709 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: 2 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -582.371567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.371567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.825819 (E_RNA) where: Base-Base interactions energy: -420.646 where: short stacking energy: -157.039 Base-Backbone interact. energy: -0.297 local terms energy: -163.087034 where: bonds (distance) C4'-P energy: -26.936 bonds (distance) P-C4' energy: -30.782 flat angles C4'-P-C4' energy: -33.095 flat angles P-C4'-P energy: -21.696 tors. eta vs tors. theta energy: -50.579 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.204 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -573.271793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.271793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.483038 (E_RNA) where: Base-Base interactions energy: -416.341 where: short stacking energy: -153.730 Base-Backbone interact. energy: -0.157 local terms energy: -156.985877 where: bonds (distance) C4'-P energy: -18.634 bonds (distance) P-C4' energy: -29.102 flat angles C4'-P-C4' energy: -34.338 flat angles P-C4'-P energy: -24.322 tors. eta vs tors. theta energy: -50.590 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -533.873858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.873858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.148983 (E_RNA) where: Base-Base interactions energy: -394.750 where: short stacking energy: -143.697 Base-Backbone interact. energy: -0.130 local terms energy: -139.268976 where: bonds (distance) C4'-P energy: -18.063 bonds (distance) P-C4' energy: -25.998 flat angles C4'-P-C4' energy: -28.781 flat angles P-C4'-P energy: -24.010 tors. eta vs tors. theta energy: -42.416 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -505.407890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.407890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.365097 (E_RNA) where: Base-Base interactions energy: -365.872 where: short stacking energy: -130.408 Base-Backbone interact. energy: 1.350 local terms energy: -142.842301 where: bonds (distance) C4'-P energy: -24.660 bonds (distance) P-C4' energy: -25.336 flat angles C4'-P-C4' energy: -34.773 flat angles P-C4'-P energy: -19.983 tors. eta vs tors. theta energy: -38.091 Dist. restrs. and SS energy: 1.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -493.546237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.546237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.583682 (E_RNA) where: Base-Base interactions energy: -360.334 where: short stacking energy: -132.667 Base-Backbone interact. energy: 0.901 local terms energy: -135.150367 where: bonds (distance) C4'-P energy: -28.982 bonds (distance) P-C4' energy: -24.016 flat angles C4'-P-C4' energy: -23.540 flat angles P-C4'-P energy: -18.788 tors. eta vs tors. theta energy: -39.824 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: 9, replica: 7 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -472.396241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.396241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.608714 (E_RNA) where: Base-Base interactions energy: -345.586 where: short stacking energy: -131.226 Base-Backbone interact. energy: 1.986 local terms energy: -132.008714 where: bonds (distance) C4'-P energy: -20.195 bonds (distance) P-C4' energy: -32.020 flat angles C4'-P-C4' energy: -26.577 flat angles P-C4'-P energy: -17.146 tors. eta vs tors. theta energy: -36.070 Dist. restrs. and SS energy: 3.212 (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: 5 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -486.396163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.396163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.671455 (E_RNA) where: Base-Base interactions energy: -369.191 where: short stacking energy: -136.419 Base-Backbone interact. energy: 4.730 local terms energy: -123.209914 where: bonds (distance) C4'-P energy: -25.473 bonds (distance) P-C4' energy: -18.663 flat angles C4'-P-C4' energy: -22.161 flat angles P-C4'-P energy: -22.486 tors. eta vs tors. theta energy: -34.427 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: 4 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -593.754628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.754628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.010602 (E_RNA) where: Base-Base interactions energy: -429.460 where: short stacking energy: -163.260 Base-Backbone interact. energy: -0.007 local terms energy: -164.543425 where: bonds (distance) C4'-P energy: -25.758 bonds (distance) P-C4' energy: -32.147 flat angles C4'-P-C4' energy: -29.734 flat angles P-C4'-P energy: -27.117 tors. eta vs tors. theta energy: -49.787 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -590.491780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.491780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.567005 (E_RNA) where: Base-Base interactions energy: -428.478 where: short stacking energy: -162.697 Base-Backbone interact. energy: -0.013 local terms energy: -162.297898 where: bonds (distance) C4'-P energy: -25.160 bonds (distance) P-C4' energy: -31.186 flat angles C4'-P-C4' energy: -32.008 flat angles P-C4'-P energy: -22.688 tors. eta vs tors. theta energy: -51.257 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.222 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -583.961528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.961528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.023097 (E_RNA) where: Base-Base interactions energy: -425.502 where: short stacking energy: -161.541 Base-Backbone interact. energy: -0.001 local terms energy: -158.519809 where: bonds (distance) C4'-P energy: -19.644 bonds (distance) P-C4' energy: -30.164 flat angles C4'-P-C4' energy: -32.088 flat angles P-C4'-P energy: -26.025 tors. eta vs tors. theta energy: -50.599 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: 8 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -571.706822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.706822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.420495 (E_RNA) where: Base-Base interactions energy: -418.999 where: short stacking energy: -161.636 Base-Backbone interact. energy: -0.025 local terms energy: -153.395972 where: bonds (distance) C4'-P energy: -26.730 bonds (distance) P-C4' energy: -20.279 flat angles C4'-P-C4' energy: -34.039 flat angles P-C4'-P energy: -21.974 tors. eta vs tors. theta energy: -50.374 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: 5, replica: 2 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -561.033076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.033076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.395845 (E_RNA) where: Base-Base interactions energy: -408.326 where: short stacking energy: -149.906 Base-Backbone interact. energy: -0.003 local terms energy: -153.067320 where: bonds (distance) C4'-P energy: -29.844 bonds (distance) P-C4' energy: -26.900 flat angles C4'-P-C4' energy: -30.520 flat angles P-C4'-P energy: -17.824 tors. eta vs tors. theta energy: -47.980 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -538.733904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.733904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.952417 (E_RNA) where: Base-Base interactions energy: -402.521 where: short stacking energy: -150.789 Base-Backbone interact. energy: -0.311 local terms energy: -138.349237 where: bonds (distance) C4'-P energy: -18.626 bonds (distance) P-C4' energy: -25.124 flat angles C4'-P-C4' energy: -31.211 flat angles P-C4'-P energy: -20.591 tors. eta vs tors. theta energy: -42.797 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.229 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -495.775836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.775836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.013752 (E_RNA) where: Base-Base interactions energy: -364.250 where: short stacking energy: -139.550 Base-Backbone interact. energy: 0.788 local terms energy: -134.551550 where: bonds (distance) C4'-P energy: -20.100 bonds (distance) P-C4' energy: -26.090 flat angles C4'-P-C4' energy: -30.439 flat angles P-C4'-P energy: -17.968 tors. eta vs tors. theta energy: -39.955 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: 8, replica: 7 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -478.618766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.618766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.800686 (E_RNA) where: Base-Base interactions energy: -358.610 where: short stacking energy: -120.217 Base-Backbone interact. energy: 0.874 local terms energy: -122.065603 where: bonds (distance) C4'-P energy: -16.779 bonds (distance) P-C4' energy: -28.534 flat angles C4'-P-C4' energy: -25.985 flat angles P-C4'-P energy: -16.456 tors. eta vs tors. theta energy: -34.312 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: 9, replica: 9 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -486.752945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.752945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.342168 (E_RNA) where: Base-Base interactions energy: -358.639 where: short stacking energy: -132.241 Base-Backbone interact. energy: -0.045 local terms energy: -130.657918 where: bonds (distance) C4'-P energy: -15.003 bonds (distance) P-C4' energy: -26.781 flat angles C4'-P-C4' energy: -29.036 flat angles P-C4'-P energy: -20.667 tors. eta vs tors. theta energy: -39.171 Dist. restrs. and SS energy: 2.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -488.266639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.266639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.288247 (E_RNA) where: Base-Base interactions energy: -364.932 where: short stacking energy: -138.358 Base-Backbone interact. energy: 2.163 local terms energy: -126.519313 where: bonds (distance) C4'-P energy: -17.528 bonds (distance) P-C4' energy: -28.723 flat angles C4'-P-C4' energy: -22.090 flat angles P-C4'-P energy: -23.214 tors. eta vs tors. theta energy: -34.965 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: 1, replica: 1 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -607.596048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.596048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.016625 (E_RNA) where: Base-Base interactions energy: -433.183 where: short stacking energy: -167.478 Base-Backbone interact. energy: -0.122 local terms energy: -174.711407 where: bonds (distance) C4'-P energy: -33.946 bonds (distance) P-C4' energy: -31.471 flat angles C4'-P-C4' energy: -30.806 flat angles P-C4'-P energy: -26.472 tors. eta vs tors. theta energy: -52.017 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -587.246616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.246616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.537444 (E_RNA) where: Base-Base interactions energy: -429.178 where: short stacking energy: -167.329 Base-Backbone interact. energy: -0.001 local terms energy: -158.358575 where: bonds (distance) C4'-P energy: -25.361 bonds (distance) P-C4' energy: -26.498 flat angles C4'-P-C4' energy: -30.740 flat angles P-C4'-P energy: -24.913 tors. eta vs tors. theta energy: -50.846 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: 8 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -595.620092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.620092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.887347 (E_RNA) where: Base-Base interactions energy: -435.456 where: short stacking energy: -167.799 Base-Backbone interact. energy: 0.378 local terms energy: -160.808706 where: bonds (distance) C4'-P energy: -29.261 bonds (distance) P-C4' energy: -24.292 flat angles C4'-P-C4' energy: -33.536 flat angles P-C4'-P energy: -25.077 tors. eta vs tors. theta energy: -48.643 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -568.681205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.681205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.936319 (E_RNA) where: Base-Base interactions energy: -410.885 where: short stacking energy: -157.857 Base-Backbone interact. energy: -0.044 local terms energy: -158.007359 where: bonds (distance) C4'-P energy: -23.963 bonds (distance) P-C4' energy: -26.914 flat angles C4'-P-C4' energy: -33.263 flat angles P-C4'-P energy: -22.991 tors. eta vs tors. theta energy: -50.876 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -576.319893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.319893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.446160 (E_RNA) where: Base-Base interactions energy: -412.851 where: short stacking energy: -158.674 Base-Backbone interact. energy: 0.128 local terms energy: -163.722935 where: bonds (distance) C4'-P energy: -30.268 bonds (distance) P-C4' energy: -29.176 flat angles C4'-P-C4' energy: -31.993 flat angles P-C4'-P energy: -22.117 tors. eta vs tors. theta energy: -50.170 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -549.424510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.424510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.513586 (E_RNA) where: Base-Base interactions energy: -407.598 where: short stacking energy: -154.649 Base-Backbone interact. energy: -0.221 local terms energy: -141.777360 where: bonds (distance) C4'-P energy: -19.407 bonds (distance) P-C4' energy: -30.775 flat angles C4'-P-C4' energy: -26.785 flat angles P-C4'-P energy: -22.175 tors. eta vs tors. theta energy: -42.635 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.083 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -494.544360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.544360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.813911 (E_RNA) where: Base-Base interactions energy: -356.999 where: short stacking energy: -129.825 Base-Backbone interact. energy: -0.201 local terms energy: -139.614727 where: bonds (distance) C4'-P energy: -22.474 bonds (distance) P-C4' energy: -29.233 flat angles C4'-P-C4' energy: -31.737 flat angles P-C4'-P energy: -18.812 tors. eta vs tors. theta energy: -37.359 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: 8, replica: 6 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -488.566588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.566588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.641846 (E_RNA) where: Base-Base interactions energy: -351.197 where: short stacking energy: -124.776 Base-Backbone interact. energy: -0.725 local terms energy: -137.720254 where: bonds (distance) C4'-P energy: -27.380 bonds (distance) P-C4' energy: -27.672 flat angles C4'-P-C4' energy: -31.927 flat angles P-C4'-P energy: -14.002 tors. eta vs tors. theta energy: -36.739 Dist. restrs. and SS energy: 1.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -479.727933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.727933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.726870 (E_RNA) where: Base-Base interactions energy: -357.856 where: short stacking energy: -128.742 Base-Backbone interact. energy: 1.693 local terms energy: -124.564306 where: bonds (distance) C4'-P energy: -18.008 bonds (distance) P-C4' energy: -18.562 flat angles C4'-P-C4' energy: -29.956 flat angles P-C4'-P energy: -21.144 tors. eta vs tors. theta energy: -36.894 Dist. restrs. and SS energy: 0.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -479.405095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.405095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.664439 (E_RNA) where: Base-Base interactions energy: -350.937 where: short stacking energy: -125.453 Base-Backbone interact. energy: -0.062 local terms energy: -130.738904 where: bonds (distance) C4'-P energy: -25.904 bonds (distance) P-C4' energy: -19.771 flat angles C4'-P-C4' energy: -29.023 flat angles P-C4'-P energy: -21.063 tors. eta vs tors. theta energy: -34.978 Dist. restrs. and SS energy: 1.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.074 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -601.234495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.234495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.487546 (E_RNA) where: Base-Base interactions energy: -439.418 where: short stacking energy: -163.558 Base-Backbone interact. energy: -0.000 local terms energy: -162.170216 where: bonds (distance) C4'-P energy: -29.934 bonds (distance) P-C4' energy: -22.940 flat angles C4'-P-C4' energy: -33.688 flat angles P-C4'-P energy: -25.475 tors. eta vs tors. theta energy: -50.133 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.102 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -598.639465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.639465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.728251 (E_RNA) where: Base-Base interactions energy: -443.331 where: short stacking energy: -169.623 Base-Backbone interact. energy: -0.001 local terms energy: -155.771010 where: bonds (distance) C4'-P energy: -23.469 bonds (distance) P-C4' energy: -24.972 flat angles C4'-P-C4' energy: -28.489 flat angles P-C4'-P energy: -27.647 tors. eta vs tors. theta energy: -51.194 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.375 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -585.272969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.272969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.547253 (E_RNA) where: Base-Base interactions energy: -415.124 where: short stacking energy: -156.698 Base-Backbone interact. energy: -0.005 local terms energy: -170.418627 where: bonds (distance) C4'-P energy: -29.402 bonds (distance) P-C4' energy: -29.630 flat angles C4'-P-C4' energy: -33.886 flat angles P-C4'-P energy: -26.497 tors. eta vs tors. theta energy: -51.004 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -571.902748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.902748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.234197 (E_RNA) where: Base-Base interactions energy: -418.197 where: short stacking energy: -155.733 Base-Backbone interact. energy: -0.003 local terms energy: -154.033868 where: bonds (distance) C4'-P energy: -27.086 bonds (distance) P-C4' energy: -23.639 flat angles C4'-P-C4' energy: -30.127 flat angles P-C4'-P energy: -23.158 tors. eta vs tors. theta energy: -50.023 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: 5, replica: 2 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -571.798105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.798105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.924924 (E_RNA) where: Base-Base interactions energy: -421.594 where: short stacking energy: -160.107 Base-Backbone interact. energy: -0.004 local terms energy: -150.326387 where: bonds (distance) C4'-P energy: -24.814 bonds (distance) P-C4' energy: -25.510 flat angles C4'-P-C4' energy: -29.868 flat angles P-C4'-P energy: -23.502 tors. eta vs tors. theta energy: -46.633 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -498.441197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.441197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.886443 (E_RNA) where: Base-Base interactions energy: -367.709 where: short stacking energy: -136.501 Base-Backbone interact. energy: 0.006 local terms energy: -135.183480 where: bonds (distance) C4'-P energy: -26.340 bonds (distance) P-C4' energy: -21.313 flat angles C4'-P-C4' energy: -28.804 flat angles P-C4'-P energy: -21.231 tors. eta vs tors. theta energy: -37.496 Dist. restrs. and SS energy: 4.445 (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: 89 Temperature: 1.200000 Total energy: -540.796236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.796236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.162493 (E_RNA) where: Base-Base interactions energy: -398.218 where: short stacking energy: -142.774 Base-Backbone interact. energy: 0.271 local terms energy: -143.215893 where: bonds (distance) C4'-P energy: -27.671 bonds (distance) P-C4' energy: -21.762 flat angles C4'-P-C4' energy: -26.348 flat angles P-C4'-P energy: -24.393 tors. eta vs tors. theta energy: -43.042 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: 6 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -480.748767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.748767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.648830 (E_RNA) where: Base-Base interactions energy: -346.091 where: short stacking energy: -129.088 Base-Backbone interact. energy: -0.138 local terms energy: -136.420061 where: bonds (distance) C4'-P energy: -18.506 bonds (distance) P-C4' energy: -22.133 flat angles C4'-P-C4' energy: -31.235 flat angles P-C4'-P energy: -25.603 tors. eta vs tors. theta energy: -38.942 Dist. restrs. and SS energy: 1.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -502.179768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.179768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.096631 (E_RNA) where: Base-Base interactions energy: -359.046 where: short stacking energy: -134.854 Base-Backbone interact. energy: -0.780 local terms energy: -146.347712 where: bonds (distance) C4'-P energy: -23.824 bonds (distance) P-C4' energy: -27.955 flat angles C4'-P-C4' energy: -30.463 flat angles P-C4'-P energy: -23.720 tors. eta vs tors. theta energy: -40.385 Dist. restrs. and SS energy: 2.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.077 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -477.434479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.434479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.818967 (E_RNA) where: Base-Base interactions energy: -353.156 where: short stacking energy: -125.838 Base-Backbone interact. energy: -0.119 local terms energy: -127.543600 where: bonds (distance) C4'-P energy: -23.340 bonds (distance) P-C4' energy: -23.182 flat angles C4'-P-C4' energy: -26.442 flat angles P-C4'-P energy: -18.262 tors. eta vs tors. theta energy: -36.318 Dist. restrs. and SS energy: 3.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -595.934261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.934261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.228253 (E_RNA) where: Base-Base interactions energy: -431.975 where: short stacking energy: -167.700 Base-Backbone interact. energy: -0.005 local terms energy: -166.878030 where: bonds (distance) C4'-P energy: -28.580 bonds (distance) P-C4' energy: -30.501 flat angles C4'-P-C4' energy: -30.899 flat angles P-C4'-P energy: -26.370 tors. eta vs tors. theta energy: -50.528 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.629 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -592.887334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.887334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.945875 (E_RNA) where: Base-Base interactions energy: -437.451 where: short stacking energy: -169.235 Base-Backbone interact. energy: -0.000 local terms energy: -155.494117 where: bonds (distance) C4'-P energy: -17.893 bonds (distance) P-C4' energy: -29.265 flat angles C4'-P-C4' energy: -33.204 flat angles P-C4'-P energy: -26.113 tors. eta vs tors. theta energy: -49.019 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -574.528768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.528768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.037704 (E_RNA) where: Base-Base interactions energy: -427.897 where: short stacking energy: -164.925 Base-Backbone interact. energy: -0.000 local terms energy: -147.140756 where: bonds (distance) C4'-P energy: -18.505 bonds (distance) P-C4' energy: -25.957 flat angles C4'-P-C4' energy: -33.030 flat angles P-C4'-P energy: -21.710 tors. eta vs tors. theta energy: -47.940 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: 4, replica: 8 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -579.615433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.615433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.802372 (E_RNA) where: Base-Base interactions energy: -421.110 where: short stacking energy: -157.781 Base-Backbone interact. energy: 1.052 local terms energy: -159.745138 where: bonds (distance) C4'-P energy: -27.088 bonds (distance) P-C4' energy: -29.475 flat angles C4'-P-C4' energy: -29.173 flat angles P-C4'-P energy: -25.449 tors. eta vs tors. theta energy: -48.560 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -565.199825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.199825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.496629 (E_RNA) where: Base-Base interactions energy: -414.691 where: short stacking energy: -153.809 Base-Backbone interact. energy: -0.041 local terms energy: -150.764735 where: bonds (distance) C4'-P energy: -24.028 bonds (distance) P-C4' energy: -25.178 flat angles C4'-P-C4' energy: -32.960 flat angles P-C4'-P energy: -20.563 tors. eta vs tors. theta energy: -48.036 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: 6, replica: 7 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -498.304402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.304402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.899876 (E_RNA) where: Base-Base interactions energy: -366.218 where: short stacking energy: -134.726 Base-Backbone interact. energy: 2.800 local terms energy: -135.481419 where: bonds (distance) C4'-P energy: -24.115 bonds (distance) P-C4' energy: -28.040 flat angles C4'-P-C4' energy: -25.795 flat angles P-C4'-P energy: -19.242 tors. eta vs tors. theta energy: -38.288 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -524.139161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.139161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.860416 (E_RNA) where: Base-Base interactions energy: -390.840 where: short stacking energy: -138.730 Base-Backbone interact. energy: -0.106 local terms energy: -133.915380 where: bonds (distance) C4'-P energy: -22.498 bonds (distance) P-C4' energy: -19.330 flat angles C4'-P-C4' energy: -33.195 flat angles P-C4'-P energy: -16.696 tors. eta vs tors. theta energy: -42.196 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -495.101376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.101376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.966170 (E_RNA) where: Base-Base interactions energy: -360.988 where: short stacking energy: -127.825 Base-Backbone interact. energy: -0.194 local terms energy: -135.784122 where: bonds (distance) C4'-P energy: -24.910 bonds (distance) P-C4' energy: -22.728 flat angles C4'-P-C4' energy: -26.733 flat angles P-C4'-P energy: -23.312 tors. eta vs tors. theta energy: -38.101 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: 9, replica: 5 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -493.609708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.609708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.914578 (E_RNA) where: Base-Base interactions energy: -362.191 where: short stacking energy: -127.182 Base-Backbone interact. energy: 0.420 local terms energy: -133.143664 where: bonds (distance) C4'-P energy: -22.445 bonds (distance) P-C4' energy: -32.430 flat angles C4'-P-C4' energy: -24.028 flat angles P-C4'-P energy: -18.462 tors. eta vs tors. theta energy: -35.779 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: 10, replica: 9 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -466.948102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.948102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.461306 (E_RNA) where: Base-Base interactions energy: -360.315 where: short stacking energy: -128.285 Base-Backbone interact. energy: -1.100 local terms energy: -109.662203 where: bonds (distance) C4'-P energy: -16.898 bonds (distance) P-C4' energy: -13.496 flat angles C4'-P-C4' energy: -25.992 flat angles P-C4'-P energy: -13.998 tors. eta vs tors. theta energy: -39.279 Dist. restrs. and SS energy: 1.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.616 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -592.861636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.861636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.175662 (E_RNA) where: Base-Base interactions energy: -430.151 where: short stacking energy: -160.674 Base-Backbone interact. energy: -0.001 local terms energy: -163.024320 where: bonds (distance) C4'-P energy: -26.063 bonds (distance) P-C4' energy: -30.491 flat angles C4'-P-C4' energy: -31.357 flat angles P-C4'-P energy: -25.196 tors. eta vs tors. theta energy: -49.918 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -585.140796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.140796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.302628 (E_RNA) where: Base-Base interactions energy: -423.120 where: short stacking energy: -161.221 Base-Backbone interact. energy: -0.002 local terms energy: -162.180527 where: bonds (distance) C4'-P energy: -26.434 bonds (distance) P-C4' energy: -29.703 flat angles C4'-P-C4' energy: -35.915 flat angles P-C4'-P energy: -21.174 tors. eta vs tors. theta energy: -48.955 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -582.682297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.682297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.831587 (E_RNA) where: Base-Base interactions energy: -415.219 where: short stacking energy: -153.125 Base-Backbone interact. energy: -0.576 local terms energy: -168.173191 where: bonds (distance) C4'-P energy: -27.365 bonds (distance) P-C4' energy: -30.979 flat angles C4'-P-C4' energy: -34.707 flat angles P-C4'-P energy: -26.486 tors. eta vs tors. theta energy: -48.636 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.136 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -570.454971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.454971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.910936 (E_RNA) where: Base-Base interactions energy: -416.160 where: short stacking energy: -155.573 Base-Backbone interact. energy: -0.002 local terms energy: -154.749284 where: bonds (distance) C4'-P energy: -28.289 bonds (distance) P-C4' energy: -25.048 flat angles C4'-P-C4' energy: -27.820 flat angles P-C4'-P energy: -25.576 tors. eta vs tors. theta energy: -48.016 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -574.024356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.024356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.206519 (E_RNA) where: Base-Base interactions energy: -417.883 where: short stacking energy: -159.114 Base-Backbone interact. energy: -0.002 local terms energy: -156.320996 where: bonds (distance) C4'-P energy: -21.582 bonds (distance) P-C4' energy: -24.435 flat angles C4'-P-C4' energy: -34.375 flat angles P-C4'-P energy: -26.382 tors. eta vs tors. theta energy: -49.547 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: 6, replica: 3 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -538.258516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.258516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.808288 (E_RNA) where: Base-Base interactions energy: -397.610 where: short stacking energy: -146.561 Base-Backbone interact. energy: -0.047 local terms energy: -141.151323 where: bonds (distance) C4'-P energy: -21.783 bonds (distance) P-C4' energy: -21.889 flat angles C4'-P-C4' energy: -29.966 flat angles P-C4'-P energy: -25.155 tors. eta vs tors. theta energy: -42.358 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -525.807298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.807298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.272793 (E_RNA) where: Base-Base interactions energy: -395.919 where: short stacking energy: -146.451 Base-Backbone interact. energy: -0.263 local terms energy: -130.090963 where: bonds (distance) C4'-P energy: -22.940 bonds (distance) P-C4' energy: -20.448 flat angles C4'-P-C4' energy: -28.339 flat angles P-C4'-P energy: -17.824 tors. eta vs tors. theta energy: -40.539 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -488.050889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.050889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.059059 (E_RNA) where: Base-Base interactions energy: -371.577 where: short stacking energy: -141.750 Base-Backbone interact. energy: 5.589 local terms energy: -123.071041 where: bonds (distance) C4'-P energy: -18.112 bonds (distance) P-C4' energy: -22.967 flat angles C4'-P-C4' energy: -26.750 flat angles P-C4'-P energy: -19.499 tors. eta vs tors. theta energy: -35.744 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: 9, replica: 5 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -493.379900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.379900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.941668 (E_RNA) where: Base-Base interactions energy: -373.312 where: short stacking energy: -135.998 Base-Backbone interact. energy: 1.679 local terms energy: -122.307737 where: bonds (distance) C4'-P energy: -20.454 bonds (distance) P-C4' energy: -21.324 flat angles C4'-P-C4' energy: -23.650 flat angles P-C4'-P energy: -20.795 tors. eta vs tors. theta energy: -36.084 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: 9 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -481.638714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.638714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.292398 (E_RNA) where: Base-Base interactions energy: -361.205 where: short stacking energy: -126.559 Base-Backbone interact. energy: -0.828 local terms energy: -122.258650 where: bonds (distance) C4'-P energy: -16.340 bonds (distance) P-C4' energy: -17.451 flat angles C4'-P-C4' energy: -30.105 flat angles P-C4'-P energy: -20.392 tors. eta vs tors. theta energy: -37.971 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.999 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -599.000380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.000380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.116868 (E_RNA) where: Base-Base interactions energy: -431.841 where: short stacking energy: -167.048 Base-Backbone interact. energy: -0.003 local terms energy: -167.272867 where: bonds (distance) C4'-P energy: -30.036 bonds (distance) P-C4' energy: -30.336 flat angles C4'-P-C4' energy: -30.472 flat angles P-C4'-P energy: -24.734 tors. eta vs tors. theta energy: -51.695 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -589.852283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.852283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.001105 (E_RNA) where: Base-Base interactions energy: -432.873 where: short stacking energy: -163.931 Base-Backbone interact. energy: -0.002 local terms energy: -157.125734 where: bonds (distance) C4'-P energy: -24.563 bonds (distance) P-C4' energy: -24.825 flat angles C4'-P-C4' energy: -31.600 flat angles P-C4'-P energy: -26.510 tors. eta vs tors. theta energy: -49.627 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -592.332681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.332681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.505635 (E_RNA) where: Base-Base interactions energy: -427.477 where: short stacking energy: -163.460 Base-Backbone interact. energy: -0.002 local terms energy: -165.027236 where: bonds (distance) C4'-P energy: -27.965 bonds (distance) P-C4' energy: -27.221 flat angles C4'-P-C4' energy: -32.934 flat angles P-C4'-P energy: -25.643 tors. eta vs tors. theta energy: -51.264 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -566.176270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.176270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.369483 (E_RNA) where: Base-Base interactions energy: -422.569 where: short stacking energy: -158.904 Base-Backbone interact. energy: -0.020 local terms energy: -143.779798 where: bonds (distance) C4'-P energy: -20.042 bonds (distance) P-C4' energy: -23.411 flat angles C4'-P-C4' energy: -30.247 flat angles P-C4'-P energy: -20.944 tors. eta vs tors. theta energy: -49.136 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: 8 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -581.127394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.127394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.603573 (E_RNA) where: Base-Base interactions energy: -418.904 where: short stacking energy: -163.157 Base-Backbone interact. energy: -0.001 local terms energy: -162.698982 where: bonds (distance) C4'-P energy: -26.988 bonds (distance) P-C4' energy: -29.254 flat angles C4'-P-C4' energy: -31.098 flat angles P-C4'-P energy: -23.112 tors. eta vs tors. theta energy: -52.247 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -551.963054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.963054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.120551 (E_RNA) where: Base-Base interactions energy: -399.417 where: short stacking energy: -145.621 Base-Backbone interact. energy: -0.147 local terms energy: -152.556580 where: bonds (distance) C4'-P energy: -21.053 bonds (distance) P-C4' energy: -27.193 flat angles C4'-P-C4' energy: -31.155 flat angles P-C4'-P energy: -25.231 tors. eta vs tors. theta energy: -47.924 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -493.124922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.124922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.198228 (E_RNA) where: Base-Base interactions energy: -364.996 where: short stacking energy: -129.633 Base-Backbone interact. energy: 0.142 local terms energy: -129.344131 where: bonds (distance) C4'-P energy: -21.605 bonds (distance) P-C4' energy: -18.195 flat angles C4'-P-C4' energy: -30.071 flat angles P-C4'-P energy: -20.007 tors. eta vs tors. theta energy: -39.466 Dist. restrs. and SS energy: 1.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -509.888063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.888063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.661957 (E_RNA) where: Base-Base interactions energy: -367.033 where: short stacking energy: -130.675 Base-Backbone interact. energy: -0.041 local terms energy: -143.588092 where: bonds (distance) C4'-P energy: -26.516 bonds (distance) P-C4' energy: -29.033 flat angles C4'-P-C4' energy: -26.634 flat angles P-C4'-P energy: -19.588 tors. eta vs tors. theta energy: -41.817 Dist. restrs. and SS energy: 0.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -487.124540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.124540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.508413 (E_RNA) where: Base-Base interactions energy: -368.243 where: short stacking energy: -128.604 Base-Backbone interact. energy: -0.479 local terms energy: -118.786154 where: bonds (distance) C4'-P energy: -20.315 bonds (distance) P-C4' energy: -15.388 flat angles C4'-P-C4' energy: -23.404 flat angles P-C4'-P energy: -23.066 tors. eta vs tors. theta energy: -36.614 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -485.912911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.912911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.489958 (E_RNA) where: Base-Base interactions energy: -362.971 where: short stacking energy: -133.338 Base-Backbone interact. energy: 7.239 local terms energy: -131.757209 where: bonds (distance) C4'-P energy: -21.478 bonds (distance) P-C4' energy: -26.433 flat angles C4'-P-C4' energy: -25.188 flat angles P-C4'-P energy: -19.177 tors. eta vs tors. theta energy: -39.482 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: 1, replica: 4 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -598.982080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.982080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.207029 (E_RNA) where: Base-Base interactions energy: -429.216 where: short stacking energy: -163.776 Base-Backbone interact. energy: -0.001 local terms energy: -169.990196 where: bonds (distance) C4'-P energy: -28.482 bonds (distance) P-C4' energy: -31.176 flat angles C4'-P-C4' energy: -31.783 flat angles P-C4'-P energy: -27.498 tors. eta vs tors. theta energy: -51.051 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -587.705024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.705024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.127342 (E_RNA) where: Base-Base interactions energy: -427.049 where: short stacking energy: -162.622 Base-Backbone interact. energy: -0.002 local terms energy: -161.292700 where: bonds (distance) C4'-P energy: -31.186 bonds (distance) P-C4' energy: -24.924 flat angles C4'-P-C4' energy: -31.917 flat angles P-C4'-P energy: -24.746 tors. eta vs tors. theta energy: -48.520 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.216 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -584.986774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.986774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.258649 (E_RNA) where: Base-Base interactions energy: -426.443 where: short stacking energy: -164.582 Base-Backbone interact. energy: -0.004 local terms energy: -158.810978 where: bonds (distance) C4'-P energy: -26.233 bonds (distance) P-C4' energy: -28.934 flat angles C4'-P-C4' energy: -31.033 flat angles P-C4'-P energy: -23.056 tors. eta vs tors. theta energy: -49.555 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: 4, replica: 8 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -575.184219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.184219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.482437 (E_RNA) where: Base-Base interactions energy: -407.050 where: short stacking energy: -152.738 Base-Backbone interact. energy: -0.008 local terms energy: -168.424221 where: bonds (distance) C4'-P energy: -27.845 bonds (distance) P-C4' energy: -30.224 flat angles C4'-P-C4' energy: -34.771 flat angles P-C4'-P energy: -24.211 tors. eta vs tors. theta energy: -51.372 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: 2 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -565.853207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.853207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.203410 (E_RNA) where: Base-Base interactions energy: -410.710 where: short stacking energy: -150.775 Base-Backbone interact. energy: -0.042 local terms energy: -155.451798 where: bonds (distance) C4'-P energy: -23.665 bonds (distance) P-C4' energy: -31.059 flat angles C4'-P-C4' energy: -30.961 flat angles P-C4'-P energy: -21.521 tors. eta vs tors. theta energy: -48.245 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -560.122502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.122502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.503190 (E_RNA) where: Base-Base interactions energy: -411.934 where: short stacking energy: -154.441 Base-Backbone interact. energy: -0.005 local terms energy: -148.564401 where: bonds (distance) C4'-P energy: -21.414 bonds (distance) P-C4' energy: -23.568 flat angles C4'-P-C4' energy: -32.347 flat angles P-C4'-P energy: -24.735 tors. eta vs tors. theta energy: -46.501 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -491.750317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.750317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.728334 (E_RNA) where: Base-Base interactions energy: -367.389 where: short stacking energy: -127.647 Base-Backbone interact. energy: 2.149 local terms energy: -128.033286 where: bonds (distance) C4'-P energy: -22.795 bonds (distance) P-C4' energy: -27.792 flat angles C4'-P-C4' energy: -24.023 flat angles P-C4'-P energy: -19.882 tors. eta vs tors. theta energy: -33.542 Dist. restrs. and SS energy: 0.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.545 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -496.095680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.095680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.718676 (E_RNA) where: Base-Base interactions energy: -367.978 where: short stacking energy: -138.284 Base-Backbone interact. energy: 1.938 local terms energy: -130.678674 where: bonds (distance) C4'-P energy: -15.967 bonds (distance) P-C4' energy: -26.856 flat angles C4'-P-C4' energy: -29.197 flat angles P-C4'-P energy: -18.541 tors. eta vs tors. theta energy: -40.118 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: 7 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -504.182276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.182276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.446130 (E_RNA) where: Base-Base interactions energy: -367.536 where: short stacking energy: -137.183 Base-Backbone interact. energy: -0.405 local terms energy: -137.505733 where: bonds (distance) C4'-P energy: -21.242 bonds (distance) P-C4' energy: -22.472 flat angles C4'-P-C4' energy: -26.768 flat angles P-C4'-P energy: -26.060 tors. eta vs tors. theta energy: -40.963 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: 10, replica: 5 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -486.345674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.345674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.657461 (E_RNA) where: Base-Base interactions energy: -361.435 where: short stacking energy: -137.627 Base-Backbone interact. energy: -1.358 local terms energy: -125.199918 where: bonds (distance) C4'-P energy: -23.150 bonds (distance) P-C4' energy: -20.159 flat angles C4'-P-C4' energy: -25.605 flat angles P-C4'-P energy: -16.785 tors. eta vs tors. theta energy: -39.502 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.335 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -599.475587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.475587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.944478 (E_RNA) where: Base-Base interactions energy: -426.544 where: short stacking energy: -161.699 Base-Backbone interact. energy: -0.001 local terms energy: -174.003015 where: bonds (distance) C4'-P energy: -32.076 bonds (distance) P-C4' energy: -34.396 flat angles C4'-P-C4' energy: -35.434 flat angles P-C4'-P energy: -21.443 tors. eta vs tors. theta energy: -50.654 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.603 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -587.109846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.109846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.273126 (E_RNA) where: Base-Base interactions energy: -424.980 where: short stacking energy: -161.742 Base-Backbone interact. energy: -0.280 local terms energy: -162.013447 where: bonds (distance) C4'-P energy: -29.721 bonds (distance) P-C4' energy: -27.519 flat angles C4'-P-C4' energy: -31.286 flat angles P-C4'-P energy: -23.528 tors. eta vs tors. theta energy: -49.959 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -586.142467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.142467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.226678 (E_RNA) where: Base-Base interactions energy: -429.921 where: short stacking energy: -158.309 Base-Backbone interact. energy: -0.002 local terms energy: -156.303614 where: bonds (distance) C4'-P energy: -24.447 bonds (distance) P-C4' energy: -24.941 flat angles C4'-P-C4' energy: -32.403 flat angles P-C4'-P energy: -24.402 tors. eta vs tors. theta energy: -50.111 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -577.408839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.408839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.634475 (E_RNA) where: Base-Base interactions energy: -414.864 where: short stacking energy: -156.522 Base-Backbone interact. energy: -0.045 local terms energy: -162.724917 where: bonds (distance) C4'-P energy: -29.518 bonds (distance) P-C4' energy: -25.839 flat angles C4'-P-C4' energy: -30.953 flat angles P-C4'-P energy: -27.659 tors. eta vs tors. theta energy: -48.757 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: 94 Temperature: 1.100000 Total energy: -564.224829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.224829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.461012 (E_RNA) where: Base-Base interactions energy: -415.377 where: short stacking energy: -155.253 Base-Backbone interact. energy: -0.016 local terms energy: -150.170962 where: bonds (distance) C4'-P energy: -26.702 bonds (distance) P-C4' energy: -25.979 flat angles C4'-P-C4' energy: -28.626 flat angles P-C4'-P energy: -22.020 tors. eta vs tors. theta energy: -46.843 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.103 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -564.207666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.207666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.440342 (E_RNA) where: Base-Base interactions energy: -409.481 where: short stacking energy: -156.165 Base-Backbone interact. energy: -0.003 local terms energy: -154.956148 where: bonds (distance) C4'-P energy: -27.616 bonds (distance) P-C4' energy: -29.200 flat angles C4'-P-C4' energy: -28.418 flat angles P-C4'-P energy: -23.030 tors. eta vs tors. theta energy: -46.692 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: 9 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -511.932761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.932761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.995894 (E_RNA) where: Base-Base interactions energy: -384.342 where: short stacking energy: -138.622 Base-Backbone interact. energy: 0.972 local terms energy: -129.625715 where: bonds (distance) C4'-P energy: -18.170 bonds (distance) P-C4' energy: -24.774 flat angles C4'-P-C4' energy: -27.114 flat angles P-C4'-P energy: -18.583 tors. eta vs tors. theta energy: -40.985 Dist. restrs. and SS energy: 1.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -493.261663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.261663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.035845 (E_RNA) where: Base-Base interactions energy: -362.583 where: short stacking energy: -141.493 Base-Backbone interact. energy: 3.171 local terms energy: -136.624619 where: bonds (distance) C4'-P energy: -23.471 bonds (distance) P-C4' energy: -29.502 flat angles C4'-P-C4' energy: -26.344 flat angles P-C4'-P energy: -23.564 tors. eta vs tors. theta energy: -33.744 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: 9, replica: 7 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -497.478950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.478950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.809642 (E_RNA) where: Base-Base interactions energy: -372.695 where: short stacking energy: -139.005 Base-Backbone interact. energy: -0.035 local terms energy: -128.733075 where: bonds (distance) C4'-P energy: -23.924 bonds (distance) P-C4' energy: -21.766 flat angles C4'-P-C4' energy: -26.685 flat angles P-C4'-P energy: -17.713 tors. eta vs tors. theta energy: -38.647 Dist. restrs. and SS energy: 1.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.654 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -481.815931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.815931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.863056 (E_RNA) where: Base-Base interactions energy: -362.353 where: short stacking energy: -129.600 Base-Backbone interact. energy: 1.557 local terms energy: -122.215136 where: bonds (distance) C4'-P energy: -16.229 bonds (distance) P-C4' energy: -21.094 flat angles C4'-P-C4' energy: -27.677 flat angles P-C4'-P energy: -19.136 tors. eta vs tors. theta energy: -38.080 Dist. restrs. and SS energy: 1.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.148 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -596.462468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.462468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.872244 (E_RNA) where: Base-Base interactions energy: -424.675 where: short stacking energy: -161.065 Base-Backbone interact. energy: -0.041 local terms energy: -172.155515 where: bonds (distance) C4'-P energy: -32.906 bonds (distance) P-C4' energy: -29.497 flat angles C4'-P-C4' energy: -34.368 flat angles P-C4'-P energy: -25.608 tors. eta vs tors. theta energy: -49.776 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -589.933656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.933656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.230784 (E_RNA) where: Base-Base interactions energy: -423.240 where: short stacking energy: -162.051 Base-Backbone interact. energy: -0.013 local terms energy: -166.977450 where: bonds (distance) C4'-P energy: -29.504 bonds (distance) P-C4' energy: -32.791 flat angles C4'-P-C4' energy: -29.504 flat angles P-C4'-P energy: -24.969 tors. eta vs tors. theta energy: -50.210 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -578.184870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.184870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.485322 (E_RNA) where: Base-Base interactions energy: -416.601 where: short stacking energy: -158.807 Base-Backbone interact. energy: -0.009 local terms energy: -161.875306 where: bonds (distance) C4'-P energy: -29.923 bonds (distance) P-C4' energy: -26.954 flat angles C4'-P-C4' energy: -28.042 flat angles P-C4'-P energy: -26.773 tors. eta vs tors. theta energy: -50.183 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: 95 Temperature: 1.050000 Total energy: -570.739490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.739490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.837442 (E_RNA) where: Base-Base interactions energy: -429.382 where: short stacking energy: -160.105 Base-Backbone interact. energy: -0.002 local terms energy: -142.291845 where: bonds (distance) C4'-P energy: -17.201 bonds (distance) P-C4' energy: -27.805 flat angles C4'-P-C4' energy: -27.298 flat angles P-C4'-P energy: -20.478 tors. eta vs tors. theta energy: -49.510 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.838 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -585.515850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.515850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.853173 (E_RNA) where: Base-Base interactions energy: -421.790 where: short stacking energy: -160.226 Base-Backbone interact. energy: -0.000 local terms energy: -164.062467 where: bonds (distance) C4'-P energy: -24.793 bonds (distance) P-C4' energy: -26.434 flat angles C4'-P-C4' energy: -32.537 flat angles P-C4'-P energy: -28.480 tors. eta vs tors. theta energy: -51.818 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -555.839925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.839925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.137585 (E_RNA) where: Base-Base interactions energy: -409.435 where: short stacking energy: -157.886 Base-Backbone interact. energy: -0.021 local terms energy: -146.681384 where: bonds (distance) C4'-P energy: -19.681 bonds (distance) P-C4' energy: -25.939 flat angles C4'-P-C4' energy: -31.066 flat angles P-C4'-P energy: -24.662 tors. eta vs tors. theta energy: -45.333 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: 7, replica: 9 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -516.173807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.173807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.688208 (E_RNA) where: Base-Base interactions energy: -387.505 where: short stacking energy: -142.214 Base-Backbone interact. energy: -0.275 local terms energy: -128.908383 where: bonds (distance) C4'-P energy: -19.438 bonds (distance) P-C4' energy: -19.164 flat angles C4'-P-C4' energy: -30.946 flat angles P-C4'-P energy: -20.722 tors. eta vs tors. theta energy: -38.639 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: 7 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -513.437594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.437594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.136773 (E_RNA) where: Base-Base interactions energy: -382.910 where: short stacking energy: -142.135 Base-Backbone interact. energy: -1.131 local terms energy: -132.120475 where: bonds (distance) C4'-P energy: -21.817 bonds (distance) P-C4' energy: -24.076 flat angles C4'-P-C4' energy: -25.781 flat angles P-C4'-P energy: -21.376 tors. eta vs tors. theta energy: -39.071 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.025 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -491.860355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.860355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.198332 (E_RNA) where: Base-Base interactions energy: -362.981 where: short stacking energy: -122.554 Base-Backbone interact. energy: -0.134 local terms energy: -130.084107 where: bonds (distance) C4'-P energy: -21.212 bonds (distance) P-C4' energy: -23.498 flat angles C4'-P-C4' energy: -28.769 flat angles P-C4'-P energy: -20.845 tors. eta vs tors. theta energy: -35.760 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: 10, replica: 5 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -469.094661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.094661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.012199 (E_RNA) where: Base-Base interactions energy: -351.692 where: short stacking energy: -125.798 Base-Backbone interact. energy: -0.554 local terms energy: -117.766440 where: bonds (distance) C4'-P energy: -21.697 bonds (distance) P-C4' energy: -15.596 flat angles C4'-P-C4' energy: -29.912 flat angles P-C4'-P energy: -11.621 tors. eta vs tors. theta energy: -38.940 Dist. restrs. and SS energy: 0.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -602.775991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.775991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.125314 (E_RNA) where: Base-Base interactions energy: -436.532 where: short stacking energy: -167.166 Base-Backbone interact. energy: 1.228 local terms energy: -168.423653 where: bonds (distance) C4'-P energy: -26.537 bonds (distance) P-C4' energy: -30.140 flat angles C4'-P-C4' energy: -37.580 flat angles P-C4'-P energy: -23.261 tors. eta vs tors. theta energy: -50.905 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.602 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -591.809569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.809569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.287575 (E_RNA) where: Base-Base interactions energy: -433.101 where: short stacking energy: -163.706 Base-Backbone interact. energy: -0.001 local terms energy: -159.185584 where: bonds (distance) C4'-P energy: -26.882 bonds (distance) P-C4' energy: -30.819 flat angles C4'-P-C4' energy: -30.188 flat angles P-C4'-P energy: -19.066 tors. eta vs tors. theta energy: -52.231 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: 3 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -581.998858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.998858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.243935 (E_RNA) where: Base-Base interactions energy: -426.852 where: short stacking energy: -161.157 Base-Backbone interact. energy: -0.005 local terms energy: -155.686122 where: bonds (distance) C4'-P energy: -24.115 bonds (distance) P-C4' energy: -28.026 flat angles C4'-P-C4' energy: -31.200 flat angles P-C4'-P energy: -23.702 tors. eta vs tors. theta energy: -48.643 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.300 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -581.831919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.831919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.044115 (E_RNA) where: Base-Base interactions energy: -428.234 where: short stacking energy: -160.773 Base-Backbone interact. energy: -0.282 local terms energy: -153.528458 where: bonds (distance) C4'-P energy: -23.226 bonds (distance) P-C4' energy: -24.092 flat angles C4'-P-C4' energy: -35.364 flat angles P-C4'-P energy: -22.462 tors. eta vs tors. theta energy: -48.384 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -564.379184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.379184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.972811 (E_RNA) where: Base-Base interactions energy: -414.901 where: short stacking energy: -159.874 Base-Backbone interact. energy: -0.000 local terms energy: -150.071532 where: bonds (distance) C4'-P energy: -27.316 bonds (distance) P-C4' energy: -25.313 flat angles C4'-P-C4' energy: -29.003 flat angles P-C4'-P energy: -19.974 tors. eta vs tors. theta energy: -48.465 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -573.918010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.918010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.357771 (E_RNA) where: Base-Base interactions energy: -414.291 where: short stacking energy: -159.753 Base-Backbone interact. energy: -0.006 local terms energy: -160.061100 where: bonds (distance) C4'-P energy: -26.368 bonds (distance) P-C4' energy: -30.140 flat angles C4'-P-C4' energy: -30.381 flat angles P-C4'-P energy: -22.088 tors. eta vs tors. theta energy: -51.084 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -516.671909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.671909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.587402 (E_RNA) where: Base-Base interactions energy: -384.870 where: short stacking energy: -141.984 Base-Backbone interact. energy: 0.681 local terms energy: -133.398697 where: bonds (distance) C4'-P energy: -28.567 bonds (distance) P-C4' energy: -22.102 flat angles C4'-P-C4' energy: -26.836 flat angles P-C4'-P energy: -18.541 tors. eta vs tors. theta energy: -37.351 Dist. restrs. and SS energy: 0.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -492.326845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.326845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.934153 (E_RNA) where: Base-Base interactions energy: -365.510 where: short stacking energy: -131.310 Base-Backbone interact. energy: -0.490 local terms energy: -127.988957 where: bonds (distance) C4'-P energy: -20.403 bonds (distance) P-C4' energy: -28.896 flat angles C4'-P-C4' energy: -26.020 flat angles P-C4'-P energy: -15.599 tors. eta vs tors. theta energy: -37.070 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.054 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -487.018385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.018385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.398273 (E_RNA) where: Base-Base interactions energy: -365.031 where: short stacking energy: -134.371 Base-Backbone interact. energy: 1.867 local terms energy: -125.889792 where: bonds (distance) C4'-P energy: -17.029 bonds (distance) P-C4' energy: -30.546 flat angles C4'-P-C4' energy: -26.405 flat angles P-C4'-P energy: -15.932 tors. eta vs tors. theta energy: -35.978 Dist. restrs. and SS energy: 1.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.655 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -470.644416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.644416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.093209 (E_RNA) where: Base-Base interactions energy: -342.353 where: short stacking energy: -130.677 Base-Backbone interact. energy: 1.274 local terms energy: -133.013591 where: bonds (distance) C4'-P energy: -23.512 bonds (distance) P-C4' energy: -24.280 flat angles C4'-P-C4' energy: -25.462 flat angles P-C4'-P energy: -21.816 tors. eta vs tors. theta energy: -37.944 Dist. restrs. and SS energy: 3.449 (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: 97 Temperature: 0.900000 Total energy: -593.614859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.614859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.734768 (E_RNA) where: Base-Base interactions energy: -423.365 where: short stacking energy: -162.447 Base-Backbone interact. energy: 0.030 local terms energy: -170.399228 where: bonds (distance) C4'-P energy: -30.269 bonds (distance) P-C4' energy: -32.419 flat angles C4'-P-C4' energy: -31.259 flat angles P-C4'-P energy: -26.881 tors. eta vs tors. theta energy: -49.572 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -600.724292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.724292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.965265 (E_RNA) where: Base-Base interactions energy: -439.367 where: short stacking energy: -168.674 Base-Backbone interact. energy: -0.000 local terms energy: -161.597738 where: bonds (distance) C4'-P energy: -24.739 bonds (distance) P-C4' energy: -25.902 flat angles C4'-P-C4' energy: -33.496 flat angles P-C4'-P energy: -27.421 tors. eta vs tors. theta energy: -50.039 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -587.911271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.911271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.086750 (E_RNA) where: Base-Base interactions energy: -416.446 where: short stacking energy: -157.812 Base-Backbone interact. energy: -0.157 local terms energy: -171.906634 where: bonds (distance) C4'-P energy: -31.320 bonds (distance) P-C4' energy: -26.540 flat angles C4'-P-C4' energy: -36.501 flat angles P-C4'-P energy: -26.227 tors. eta vs tors. theta energy: -51.320 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.423 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -576.584034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.584034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.792349 (E_RNA) where: Base-Base interactions energy: -425.589 where: short stacking energy: -163.979 Base-Backbone interact. energy: -0.001 local terms energy: -152.192193 where: bonds (distance) C4'-P energy: -23.927 bonds (distance) P-C4' energy: -23.377 flat angles C4'-P-C4' energy: -31.565 flat angles P-C4'-P energy: -24.929 tors. eta vs tors. theta energy: -48.394 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.989 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -572.330385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.330385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.537644 (E_RNA) where: Base-Base interactions energy: -420.924 where: short stacking energy: -158.839 Base-Backbone interact. energy: -0.001 local terms energy: -151.612709 where: bonds (distance) C4'-P energy: -22.783 bonds (distance) P-C4' energy: -24.118 flat angles C4'-P-C4' energy: -31.873 flat angles P-C4'-P energy: -23.310 tors. eta vs tors. theta energy: -49.529 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -570.703737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.703737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.000225 (E_RNA) where: Base-Base interactions energy: -418.226 where: short stacking energy: -159.004 Base-Backbone interact. energy: -0.001 local terms energy: -152.773188 where: bonds (distance) C4'-P energy: -23.508 bonds (distance) P-C4' energy: -27.977 flat angles C4'-P-C4' energy: -29.460 flat angles P-C4'-P energy: -23.323 tors. eta vs tors. theta energy: -48.505 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -515.376262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.376262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.173597 (E_RNA) where: Base-Base interactions energy: -386.324 where: short stacking energy: -142.629 Base-Backbone interact. energy: 2.940 local terms energy: -132.789677 where: bonds (distance) C4'-P energy: -19.233 bonds (distance) P-C4' energy: -25.937 flat angles C4'-P-C4' energy: -33.128 flat angles P-C4'-P energy: -14.982 tors. eta vs tors. theta energy: -39.509 Dist. restrs. and SS energy: 0.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -491.536866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.536866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.586644 (E_RNA) where: Base-Base interactions energy: -369.105 where: short stacking energy: -132.353 Base-Backbone interact. energy: 0.174 local terms energy: -124.249730 where: bonds (distance) C4'-P energy: -15.973 bonds (distance) P-C4' energy: -16.716 flat angles C4'-P-C4' energy: -32.514 flat angles P-C4'-P energy: -19.579 tors. eta vs tors. theta energy: -39.468 Dist. restrs. and SS energy: 1.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.595 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -495.384236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.384236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.603953 (E_RNA) where: Base-Base interactions energy: -373.282 where: short stacking energy: -132.202 Base-Backbone interact. energy: 3.232 local terms energy: -126.554218 where: bonds (distance) C4'-P energy: -16.984 bonds (distance) P-C4' energy: -24.102 flat angles C4'-P-C4' energy: -25.838 flat angles P-C4'-P energy: -23.196 tors. eta vs tors. theta energy: -36.434 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: 10, replica: 5 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -474.424160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.424160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.992680 (E_RNA) where: Base-Base interactions energy: -353.560 where: short stacking energy: -122.388 Base-Backbone interact. energy: 0.654 local terms energy: -123.086541 where: bonds (distance) C4'-P energy: -15.703 bonds (distance) P-C4' energy: -24.918 flat angles C4'-P-C4' energy: -27.778 flat angles P-C4'-P energy: -16.356 tors. eta vs tors. theta energy: -38.331 Dist. restrs. and SS energy: 1.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -597.582275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.582275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.725333 (E_RNA) where: Base-Base interactions energy: -439.851 where: short stacking energy: -168.302 Base-Backbone interact. energy: -0.000 local terms energy: -157.873628 where: bonds (distance) C4'-P energy: -20.678 bonds (distance) P-C4' energy: -28.866 flat angles C4'-P-C4' energy: -32.822 flat angles P-C4'-P energy: -26.509 tors. eta vs tors. theta energy: -48.998 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: 2, replica: 1 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -593.416222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.416222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.873505 (E_RNA) where: Base-Base interactions energy: -436.025 where: short stacking energy: -167.168 Base-Backbone interact. energy: -0.000 local terms energy: -159.121418 where: bonds (distance) C4'-P energy: -26.478 bonds (distance) P-C4' energy: -27.350 flat angles C4'-P-C4' energy: -29.582 flat angles P-C4'-P energy: -27.019 tors. eta vs tors. theta energy: -48.692 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.273 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -592.850730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.850730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.037791 (E_RNA) where: Base-Base interactions energy: -422.023 where: short stacking energy: -161.183 Base-Backbone interact. energy: -0.000 local terms energy: -172.309094 where: bonds (distance) C4'-P energy: -29.633 bonds (distance) P-C4' energy: -36.168 flat angles C4'-P-C4' energy: -33.850 flat angles P-C4'-P energy: -25.408 tors. eta vs tors. theta energy: -47.248 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.295 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -573.906149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.906149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.110709 (E_RNA) where: Base-Base interactions energy: -429.147 where: short stacking energy: -162.032 Base-Backbone interact. energy: -0.007 local terms energy: -147.383798 where: bonds (distance) C4'-P energy: -22.559 bonds (distance) P-C4' energy: -21.469 flat angles C4'-P-C4' energy: -27.645 flat angles P-C4'-P energy: -24.595 tors. eta vs tors. theta energy: -51.115 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.427 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -577.637022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.637022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.692602 (E_RNA) where: Base-Base interactions energy: -418.035 where: short stacking energy: -154.457 Base-Backbone interact. energy: -0.280 local terms energy: -159.377596 where: bonds (distance) C4'-P energy: -22.472 bonds (distance) P-C4' energy: -26.314 flat angles C4'-P-C4' energy: -33.442 flat angles P-C4'-P energy: -25.133 tors. eta vs tors. theta energy: -52.017 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -570.921080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.921080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.109093 (E_RNA) where: Base-Base interactions energy: -420.833 where: short stacking energy: -154.558 Base-Backbone interact. energy: 0.611 local terms energy: -150.887301 where: bonds (distance) C4'-P energy: -23.181 bonds (distance) P-C4' energy: -18.348 flat angles C4'-P-C4' energy: -32.682 flat angles P-C4'-P energy: -26.934 tors. eta vs tors. theta energy: -49.743 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -495.831128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.831128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.106026 (E_RNA) where: Base-Base interactions energy: -370.774 where: short stacking energy: -130.038 Base-Backbone interact. energy: -0.911 local terms energy: -124.421730 where: bonds (distance) C4'-P energy: -16.276 bonds (distance) P-C4' energy: -17.176 flat angles C4'-P-C4' energy: -30.546 flat angles P-C4'-P energy: -22.762 tors. eta vs tors. theta energy: -37.661 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -511.074913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.074913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.525767 (E_RNA) where: Base-Base interactions energy: -368.883 where: short stacking energy: -139.053 Base-Backbone interact. energy: 0.673 local terms energy: -147.098901 where: bonds (distance) C4'-P energy: -26.293 bonds (distance) P-C4' energy: -28.531 flat angles C4'-P-C4' energy: -33.002 flat angles P-C4'-P energy: -21.296 tors. eta vs tors. theta energy: -37.977 Dist. restrs. and SS energy: 2.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.783 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -484.485988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.485988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.388334 (E_RNA) where: Base-Base interactions energy: -355.345 where: short stacking energy: -127.810 Base-Backbone interact. energy: 2.783 local terms energy: -132.826084 where: bonds (distance) C4'-P energy: -21.197 bonds (distance) P-C4' energy: -23.756 flat angles C4'-P-C4' energy: -28.910 flat angles P-C4'-P energy: -18.192 tors. eta vs tors. theta energy: -40.771 Dist. restrs. and SS energy: 0.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -493.741093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.741093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.059950 (E_RNA) where: Base-Base interactions energy: -363.817 where: short stacking energy: -132.010 Base-Backbone interact. energy: 1.849 local terms energy: -132.437627 where: bonds (distance) C4'-P energy: -21.340 bonds (distance) P-C4' energy: -19.907 flat angles C4'-P-C4' energy: -33.316 flat angles P-C4'-P energy: -20.465 tors. eta vs tors. theta energy: -37.410 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.345 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -601.562233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.562233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.782250 (E_RNA) where: Base-Base interactions energy: -435.248 where: short stacking energy: -168.299 Base-Backbone interact. energy: -0.001 local terms energy: -166.706394 where: bonds (distance) C4'-P energy: -28.772 bonds (distance) P-C4' energy: -29.043 flat angles C4'-P-C4' energy: -31.688 flat angles P-C4'-P energy: -27.299 tors. eta vs tors. theta energy: -49.904 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.172 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -607.122457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.122457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.431442 (E_RNA) where: Base-Base interactions energy: -431.597 where: short stacking energy: -166.710 Base-Backbone interact. energy: -0.001 local terms energy: -176.050295 where: bonds (distance) C4'-P energy: -27.911 bonds (distance) P-C4' energy: -34.458 flat angles C4'-P-C4' energy: -35.858 flat angles P-C4'-P energy: -25.835 tors. eta vs tors. theta energy: -51.989 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.216 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -574.789594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.789594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.928313 (E_RNA) where: Base-Base interactions energy: -419.821 where: short stacking energy: -157.276 Base-Backbone interact. energy: -0.002 local terms energy: -155.228184 where: bonds (distance) C4'-P energy: -27.792 bonds (distance) P-C4' energy: -26.568 flat angles C4'-P-C4' energy: -32.402 flat angles P-C4'-P energy: -18.922 tors. eta vs tors. theta energy: -49.545 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.123 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -576.978347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.978347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.133312 (E_RNA) where: Base-Base interactions energy: -417.658 where: short stacking energy: -158.862 Base-Backbone interact. energy: -0.022 local terms energy: -159.452610 where: bonds (distance) C4'-P energy: -30.740 bonds (distance) P-C4' energy: -29.454 flat angles C4'-P-C4' energy: -29.523 flat angles P-C4'-P energy: -19.733 tors. eta vs tors. theta energy: -50.002 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -563.362422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.362422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.614152 (E_RNA) where: Base-Base interactions energy: -416.515 where: short stacking energy: -160.387 Base-Backbone interact. energy: -0.252 local terms energy: -148.076986 where: bonds (distance) C4'-P energy: -16.823 bonds (distance) P-C4' energy: -22.486 flat angles C4'-P-C4' energy: -32.786 flat angles P-C4'-P energy: -25.027 tors. eta vs tors. theta energy: -50.954 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.230 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -565.697419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.697419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.767970 (E_RNA) where: Base-Base interactions energy: -402.548 where: short stacking energy: -149.397 Base-Backbone interact. energy: -0.008 local terms energy: -163.212103 where: bonds (distance) C4'-P energy: -26.955 bonds (distance) P-C4' energy: -29.399 flat angles C4'-P-C4' energy: -31.404 flat angles P-C4'-P energy: -27.158 tors. eta vs tors. theta energy: -48.296 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: 9 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -498.734953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.734953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.840051 (E_RNA) where: Base-Base interactions energy: -373.351 where: short stacking energy: -136.661 Base-Backbone interact. energy: 0.307 local terms energy: -127.796418 where: bonds (distance) C4'-P energy: -23.294 bonds (distance) P-C4' energy: -27.344 flat angles C4'-P-C4' energy: -19.799 flat angles P-C4'-P energy: -21.068 tors. eta vs tors. theta energy: -36.292 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: 8, replica: 5 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -488.315721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.315721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.108115 (E_RNA) where: Base-Base interactions energy: -360.341 where: short stacking energy: -130.573 Base-Backbone interact. energy: -0.118 local terms energy: -129.649210 where: bonds (distance) C4'-P energy: -24.123 bonds (distance) P-C4' energy: -21.380 flat angles C4'-P-C4' energy: -27.230 flat angles P-C4'-P energy: -20.743 tors. eta vs tors. theta energy: -36.173 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: 9, replica: 7 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -505.432325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.432325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.436749 (E_RNA) where: Base-Base interactions energy: -368.849 where: short stacking energy: -130.820 Base-Backbone interact. energy: 1.434 local terms energy: -139.162724 where: bonds (distance) C4'-P energy: -32.317 bonds (distance) P-C4' energy: -21.111 flat angles C4'-P-C4' energy: -27.304 flat angles P-C4'-P energy: -18.113 tors. eta vs tors. theta energy: -40.317 Dist. restrs. and SS energy: 1.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.141 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -479.176811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.176811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.239724 (E_RNA) where: Base-Base interactions energy: -367.027 where: short stacking energy: -127.093 Base-Backbone interact. energy: -0.056 local terms energy: -113.157136 where: bonds (distance) C4'-P energy: -20.562 bonds (distance) P-C4' energy: -14.387 flat angles C4'-P-C4' energy: -28.517 flat angles P-C4'-P energy: -12.057 tors. eta vs tors. theta energy: -37.634 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: 1, replica: 3 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -596.881829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.881829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.979652 (E_RNA) where: Base-Base interactions energy: -431.688 where: short stacking energy: -168.423 Base-Backbone interact. energy: -0.002 local terms energy: -165.290339 where: bonds (distance) C4'-P energy: -29.894 bonds (distance) P-C4' energy: -31.506 flat angles C4'-P-C4' energy: -31.055 flat angles P-C4'-P energy: -22.918 tors. eta vs tors. theta energy: -49.917 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -588.180365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.180365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.403729 (E_RNA) where: Base-Base interactions energy: -434.182 where: short stacking energy: -168.471 Base-Backbone interact. energy: -0.170 local terms energy: -154.052140 where: bonds (distance) C4'-P energy: -25.159 bonds (distance) P-C4' energy: -28.931 flat angles C4'-P-C4' energy: -30.195 flat angles P-C4'-P energy: -20.995 tors. eta vs tors. theta energy: -48.772 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -573.932260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.932260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.126479 (E_RNA) where: Base-Base interactions energy: -418.291 where: short stacking energy: -157.307 Base-Backbone interact. energy: -0.003 local terms energy: -155.832745 where: bonds (distance) C4'-P energy: -24.575 bonds (distance) P-C4' energy: -31.817 flat angles C4'-P-C4' energy: -30.229 flat angles P-C4'-P energy: -18.918 tors. eta vs tors. theta energy: -50.294 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -583.956944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.956944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.282614 (E_RNA) where: Base-Base interactions energy: -426.365 where: short stacking energy: -163.457 Base-Backbone interact. energy: -0.246 local terms energy: -158.449114 where: bonds (distance) C4'-P energy: -31.582 bonds (distance) P-C4' energy: -23.977 flat angles C4'-P-C4' energy: -31.280 flat angles P-C4'-P energy: -24.013 tors. eta vs tors. theta energy: -47.597 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.778 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -574.880879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.880879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.392333 (E_RNA) where: Base-Base interactions energy: -417.359 where: short stacking energy: -161.960 Base-Backbone interact. energy: -0.575 local terms energy: -157.459180 where: bonds (distance) C4'-P energy: -25.838 bonds (distance) P-C4' energy: -28.840 flat angles C4'-P-C4' energy: -31.844 flat angles P-C4'-P energy: -24.700 tors. eta vs tors. theta energy: -46.238 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -563.554124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.554124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.953047 (E_RNA) where: Base-Base interactions energy: -416.033 where: short stacking energy: -162.665 Base-Backbone interact. energy: -0.036 local terms energy: -150.261757 where: bonds (distance) C4'-P energy: -26.779 bonds (distance) P-C4' energy: -22.633 flat angles C4'-P-C4' energy: -25.156 flat angles P-C4'-P energy: -25.478 tors. eta vs tors. theta energy: -50.215 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.378 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -526.870565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.870565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.887926 (E_RNA) where: Base-Base interactions energy: -370.452 where: short stacking energy: -137.077 Base-Backbone interact. energy: -0.340 local terms energy: -157.285436 where: bonds (distance) C4'-P energy: -25.312 bonds (distance) P-C4' energy: -28.276 flat angles C4'-P-C4' energy: -31.859 flat angles P-C4'-P energy: -28.673 tors. eta vs tors. theta energy: -43.165 Dist. restrs. and SS energy: 1.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.189 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -518.966493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.966493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.585039 (E_RNA) where: Base-Base interactions energy: -373.403 where: short stacking energy: -133.893 Base-Backbone interact. energy: -1.291 local terms energy: -144.891460 where: bonds (distance) C4'-P energy: -20.944 bonds (distance) P-C4' energy: -25.821 flat angles C4'-P-C4' energy: -31.995 flat angles P-C4'-P energy: -24.344 tors. eta vs tors. theta energy: -41.788 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: 9, replica: 7 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -500.120958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.120958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.443246 (E_RNA) where: Base-Base interactions energy: -384.885 where: short stacking energy: -146.105 Base-Backbone interact. energy: 1.988 local terms energy: -117.795484 where: bonds (distance) C4'-P energy: -14.548 bonds (distance) P-C4' energy: -25.577 flat angles C4'-P-C4' energy: -18.956 flat angles P-C4'-P energy: -15.767 tors. eta vs tors. theta energy: -42.949 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.250 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -479.304222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.304222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.253677 (E_RNA) where: Base-Base interactions energy: -367.416 where: short stacking energy: -134.703 Base-Backbone interact. energy: -0.043 local terms energy: -112.794616 where: bonds (distance) C4'-P energy: -18.183 bonds (distance) P-C4' energy: -15.653 flat angles C4'-P-C4' energy: -26.645 flat angles P-C4'-P energy: -15.795 tors. eta vs tors. theta energy: -36.518 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: 3 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -601.032883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.032883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.419369 (E_RNA) where: Base-Base interactions energy: -431.718 where: short stacking energy: -164.559 Base-Backbone interact. energy: -0.000 local terms energy: -169.993382 where: bonds (distance) C4'-P energy: -29.132 bonds (distance) P-C4' energy: -29.147 flat angles C4'-P-C4' energy: -33.473 flat angles P-C4'-P energy: -27.131 tors. eta vs tors. theta energy: -51.111 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.292 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -586.626045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.626045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.803350 (E_RNA) where: Base-Base interactions energy: -426.982 where: short stacking energy: -159.049 Base-Backbone interact. energy: -0.004 local terms energy: -159.817601 where: bonds (distance) C4'-P energy: -30.909 bonds (distance) P-C4' energy: -25.778 flat angles C4'-P-C4' energy: -30.891 flat angles P-C4'-P energy: -23.382 tors. eta vs tors. theta energy: -48.857 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: 8 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -577.081413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.081413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.353122 (E_RNA) where: Base-Base interactions energy: -421.486 where: short stacking energy: -162.184 Base-Backbone interact. energy: -0.002 local terms energy: -156.181612 where: bonds (distance) C4'-P energy: -25.576 bonds (distance) P-C4' energy: -28.499 flat angles C4'-P-C4' energy: -32.006 flat angles P-C4'-P energy: -20.306 tors. eta vs tors. theta energy: -49.795 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.316 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -577.965074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.965074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.257014 (E_RNA) where: Base-Base interactions energy: -427.591 where: short stacking energy: -163.090 Base-Backbone interact. energy: -0.001 local terms energy: -150.665200 where: bonds (distance) C4'-P energy: -22.439 bonds (distance) P-C4' energy: -26.602 flat angles C4'-P-C4' energy: -31.144 flat angles P-C4'-P energy: -21.687 tors. eta vs tors. theta energy: -48.793 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -579.093809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.093809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.580853 (E_RNA) where: Base-Base interactions energy: -407.694 where: short stacking energy: -158.885 Base-Backbone interact. energy: 0.397 local terms energy: -172.518458 where: bonds (distance) C4'-P energy: -31.156 bonds (distance) P-C4' energy: -27.509 flat angles C4'-P-C4' energy: -35.229 flat angles P-C4'-P energy: -26.701 tors. eta vs tors. theta energy: -51.924 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.235 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -560.789228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.789228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.995017 (E_RNA) where: Base-Base interactions energy: -406.137 where: short stacking energy: -152.096 Base-Backbone interact. energy: -0.000 local terms energy: -156.575820 where: bonds (distance) C4'-P energy: -30.085 bonds (distance) P-C4' energy: -20.799 flat angles C4'-P-C4' energy: -33.024 flat angles P-C4'-P energy: -24.322 tors. eta vs tors. theta energy: -48.346 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.718 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -512.260816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.260816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.323225 (E_RNA) where: Base-Base interactions energy: -382.785 where: short stacking energy: -143.291 Base-Backbone interact. energy: 0.467 local terms energy: -131.282654 where: bonds (distance) C4'-P energy: -21.669 bonds (distance) P-C4' energy: -24.049 flat angles C4'-P-C4' energy: -27.396 flat angles P-C4'-P energy: -18.005 tors. eta vs tors. theta energy: -40.163 Dist. restrs. and SS energy: 1.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.277 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -511.834649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.834649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.744103 (E_RNA) where: Base-Base interactions energy: -380.324 where: short stacking energy: -138.287 Base-Backbone interact. energy: 10.588 local terms energy: -143.240499 where: bonds (distance) C4'-P energy: -26.113 bonds (distance) P-C4' energy: -24.562 flat angles C4'-P-C4' energy: -30.179 flat angles P-C4'-P energy: -19.640 tors. eta vs tors. theta energy: -42.747 Dist. restrs. and SS energy: 0.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.233 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -505.941175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.941175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.624802 (E_RNA) where: Base-Base interactions energy: -364.543 where: short stacking energy: -128.225 Base-Backbone interact. energy: 2.644 local terms energy: -144.726194 where: bonds (distance) C4'-P energy: -27.395 bonds (distance) P-C4' energy: -28.459 flat angles C4'-P-C4' energy: -24.304 flat angles P-C4'-P energy: -23.844 tors. eta vs tors. theta energy: -40.725 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -467.883547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.883547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.575890 (E_RNA) where: Base-Base interactions energy: -343.817 where: short stacking energy: -122.490 Base-Backbone interact. energy: -0.308 local terms energy: -125.450578 where: bonds (distance) C4'-P energy: -24.516 bonds (distance) P-C4' energy: -20.969 flat angles C4'-P-C4' energy: -26.772 flat angles P-C4'-P energy: -17.144 tors. eta vs tors. theta energy: -36.049 Dist. restrs. and SS energy: 1.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -594.109885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.109885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.247145 (E_RNA) where: Base-Base interactions energy: -434.169 where: short stacking energy: -166.055 Base-Backbone interact. energy: -0.001 local terms energy: -160.076458 where: bonds (distance) C4'-P energy: -29.358 bonds (distance) P-C4' energy: -25.068 flat angles C4'-P-C4' energy: -32.201 flat angles P-C4'-P energy: -23.468 tors. eta vs tors. theta energy: -49.982 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -590.283710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.283710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.589208 (E_RNA) where: Base-Base interactions energy: -424.014 where: short stacking energy: -158.938 Base-Backbone interact. energy: -0.001 local terms energy: -166.573342 where: bonds (distance) C4'-P energy: -28.726 bonds (distance) P-C4' energy: -32.107 flat angles C4'-P-C4' energy: -31.729 flat angles P-C4'-P energy: -24.279 tors. eta vs tors. theta energy: -49.732 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -585.030120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.030120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.241288 (E_RNA) where: Base-Base interactions energy: -424.098 where: short stacking energy: -166.116 Base-Backbone interact. energy: -0.001 local terms energy: -161.142515 where: bonds (distance) C4'-P energy: -25.810 bonds (distance) P-C4' energy: -29.371 flat angles C4'-P-C4' energy: -28.824 flat angles P-C4'-P energy: -27.293 tors. eta vs tors. theta energy: -49.844 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -572.600498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.600498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.775498 (E_RNA) where: Base-Base interactions energy: -427.274 where: short stacking energy: -163.192 Base-Backbone interact. energy: -0.004 local terms energy: -145.634492 where: bonds (distance) C4'-P energy: -28.615 bonds (distance) P-C4' energy: -21.507 flat angles C4'-P-C4' energy: -28.869 flat angles P-C4'-P energy: -17.585 tors. eta vs tors. theta energy: -49.059 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.138 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -589.385457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.385457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.510204 (E_RNA) where: Base-Base interactions energy: -433.744 where: short stacking energy: -168.579 Base-Backbone interact. energy: -0.003 local terms energy: -155.763754 where: bonds (distance) C4'-P energy: -23.552 bonds (distance) P-C4' energy: -28.166 flat angles C4'-P-C4' energy: -31.638 flat angles P-C4'-P energy: -20.545 tors. eta vs tors. theta energy: -51.862 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -550.590269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.590269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.077709 (E_RNA) where: Base-Base interactions energy: -402.424 where: short stacking energy: -154.060 Base-Backbone interact. energy: -0.008 local terms energy: -148.645711 where: bonds (distance) C4'-P energy: -26.438 bonds (distance) P-C4' energy: -26.799 flat angles C4'-P-C4' energy: -30.764 flat angles P-C4'-P energy: -18.657 tors. eta vs tors. theta energy: -45.989 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: 7, replica: 7 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -526.206602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.206602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.891547 (E_RNA) where: Base-Base interactions energy: -391.188 where: short stacking energy: -142.613 Base-Backbone interact. energy: 0.600 local terms energy: -136.303854 where: bonds (distance) C4'-P energy: -15.218 bonds (distance) P-C4' energy: -27.939 flat angles C4'-P-C4' energy: -30.510 flat angles P-C4'-P energy: -19.983 tors. eta vs tors. theta energy: -42.655 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: 8, replica: 5 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -508.002405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.002405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.427282 (E_RNA) where: Base-Base interactions energy: -395.683 where: short stacking energy: -144.858 Base-Backbone interact. energy: 3.401 local terms energy: -119.469293 where: bonds (distance) C4'-P energy: -11.644 bonds (distance) P-C4' energy: -23.046 flat angles C4'-P-C4' energy: -28.649 flat angles P-C4'-P energy: -15.173 tors. eta vs tors. theta energy: -40.958 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.324 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -511.805216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.805216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.376997 (E_RNA) where: Base-Base interactions energy: -380.411 where: short stacking energy: -138.806 Base-Backbone interact. energy: 3.310 local terms energy: -135.276012 where: bonds (distance) C4'-P energy: -23.907 bonds (distance) P-C4' energy: -24.088 flat angles C4'-P-C4' energy: -29.184 flat angles P-C4'-P energy: -18.977 tors. eta vs tors. theta energy: -39.120 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -458.430966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.430966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.796510 (E_RNA) where: Base-Base interactions energy: -350.604 where: short stacking energy: -127.631 Base-Backbone interact. energy: 7.768 local terms energy: -117.611396 where: bonds (distance) C4'-P energy: -18.327 bonds (distance) P-C4' energy: -21.431 flat angles C4'-P-C4' energy: -29.273 flat angles P-C4'-P energy: -10.085 tors. eta vs tors. theta energy: -38.496 Dist. restrs. and SS energy: 1.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.652 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -592.060390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.060390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.237147 (E_RNA) where: Base-Base interactions energy: -430.755 where: short stacking energy: -164.621 Base-Backbone interact. energy: -0.239 local terms energy: -161.243547 where: bonds (distance) C4'-P energy: -24.671 bonds (distance) P-C4' energy: -29.962 flat angles C4'-P-C4' energy: -31.992 flat angles P-C4'-P energy: -24.753 tors. eta vs tors. theta energy: -49.866 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -586.559845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.559845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.618381 (E_RNA) where: Base-Base interactions energy: -431.635 where: short stacking energy: -164.757 Base-Backbone interact. energy: -0.001 local terms energy: -154.982974 where: bonds (distance) C4'-P energy: -27.697 bonds (distance) P-C4' energy: -22.350 flat angles C4'-P-C4' energy: -31.547 flat angles P-C4'-P energy: -23.022 tors. eta vs tors. theta energy: -50.367 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -586.651579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.651579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.035000 (E_RNA) where: Base-Base interactions energy: -424.240 where: short stacking energy: -162.354 Base-Backbone interact. energy: -0.001 local terms energy: -162.794401 where: bonds (distance) C4'-P energy: -26.706 bonds (distance) P-C4' energy: -31.397 flat angles C4'-P-C4' energy: -33.479 flat angles P-C4'-P energy: -21.609 tors. eta vs tors. theta energy: -49.604 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: 4, replica: 1 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -576.904275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.904275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.132941 (E_RNA) where: Base-Base interactions energy: -425.447 where: short stacking energy: -160.686 Base-Backbone interact. energy: -0.001 local terms energy: -151.739571 where: bonds (distance) C4'-P energy: -22.970 bonds (distance) P-C4' energy: -23.013 flat angles C4'-P-C4' energy: -33.524 flat angles P-C4'-P energy: -20.539 tors. eta vs tors. theta energy: -51.693 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.055 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -563.471712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.471712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.320715 (E_RNA) where: Base-Base interactions energy: -411.074 where: short stacking energy: -159.662 Base-Backbone interact. energy: -0.002 local terms energy: -154.410008 where: bonds (distance) C4'-P energy: -24.474 bonds (distance) P-C4' energy: -31.418 flat angles C4'-P-C4' energy: -26.549 flat angles P-C4'-P energy: -25.004 tors. eta vs tors. theta energy: -46.965 Dist. restrs. and SS energy: 0.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.165 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -571.116021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.116021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.796769 (E_RNA) where: Base-Base interactions energy: -413.429 where: short stacking energy: -163.115 Base-Backbone interact. energy: -0.000 local terms energy: -158.367670 where: bonds (distance) C4'-P energy: -27.816 bonds (distance) P-C4' energy: -26.922 flat angles C4'-P-C4' energy: -30.539 flat angles P-C4'-P energy: -21.686 tors. eta vs tors. theta energy: -51.405 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: 7, replica: 7 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -529.818263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.818263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.654665 (E_RNA) where: Base-Base interactions energy: -386.861 where: short stacking energy: -143.768 Base-Backbone interact. energy: -0.106 local terms energy: -143.687886 where: bonds (distance) C4'-P energy: -20.645 bonds (distance) P-C4' energy: -30.254 flat angles C4'-P-C4' energy: -28.904 flat angles P-C4'-P energy: -20.991 tors. eta vs tors. theta energy: -42.893 Dist. restrs. and SS energy: 0.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -521.869925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.869925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.393797 (E_RNA) where: Base-Base interactions energy: -387.907 where: short stacking energy: -147.009 Base-Backbone interact. energy: 0.610 local terms energy: -135.096953 where: bonds (distance) C4'-P energy: -19.979 bonds (distance) P-C4' energy: -20.538 flat angles C4'-P-C4' energy: -31.395 flat angles P-C4'-P energy: -22.151 tors. eta vs tors. theta energy: -41.034 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: 5 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -491.539068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.539068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.868927 (E_RNA) where: Base-Base interactions energy: -365.452 where: short stacking energy: -128.796 Base-Backbone interact. energy: 0.274 local terms energy: -130.432083 where: bonds (distance) C4'-P energy: -18.132 bonds (distance) P-C4' energy: -24.989 flat angles C4'-P-C4' energy: -32.339 flat angles P-C4'-P energy: -20.169 tors. eta vs tors. theta energy: -34.804 Dist. restrs. and SS energy: 1.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.741 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -457.848156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.848156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.159806 (E_RNA) where: Base-Base interactions energy: -334.153 where: short stacking energy: -121.641 Base-Backbone interact. energy: -0.882 local terms energy: -124.124209 where: bonds (distance) C4'-P energy: -23.077 bonds (distance) P-C4' energy: -13.898 flat angles C4'-P-C4' energy: -26.615 flat angles P-C4'-P energy: -20.690 tors. eta vs tors. theta energy: -39.845 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: 1, replica: 3 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -592.763953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.763953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.265167 (E_RNA) where: Base-Base interactions energy: -427.347 where: short stacking energy: -162.504 Base-Backbone interact. energy: -0.002 local terms energy: -165.916157 where: bonds (distance) C4'-P energy: -23.027 bonds (distance) P-C4' energy: -30.745 flat angles C4'-P-C4' energy: -32.187 flat angles P-C4'-P energy: -28.713 tors. eta vs tors. theta energy: -51.244 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -585.752992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.752992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.901077 (E_RNA) where: Base-Base interactions energy: -425.186 where: short stacking energy: -164.592 Base-Backbone interact. energy: -0.003 local terms energy: -160.713013 where: bonds (distance) C4'-P energy: -25.799 bonds (distance) P-C4' energy: -26.898 flat angles C4'-P-C4' energy: -33.324 flat angles P-C4'-P energy: -25.681 tors. eta vs tors. theta energy: -49.011 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -581.640269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.640269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.939507 (E_RNA) where: Base-Base interactions energy: -418.840 where: short stacking energy: -161.395 Base-Backbone interact. energy: -0.001 local terms energy: -163.098967 where: bonds (distance) C4'-P energy: -23.872 bonds (distance) P-C4' energy: -27.209 flat angles C4'-P-C4' energy: -36.688 flat angles P-C4'-P energy: -24.060 tors. eta vs tors. theta energy: -51.270 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -570.977671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.977671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.518491 (E_RNA) where: Base-Base interactions energy: -416.905 where: short stacking energy: -156.497 Base-Backbone interact. energy: -0.002 local terms energy: -154.611533 where: bonds (distance) C4'-P energy: -20.125 bonds (distance) P-C4' energy: -29.773 flat angles C4'-P-C4' energy: -31.295 flat angles P-C4'-P energy: -24.311 tors. eta vs tors. theta energy: -49.107 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -556.797494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.797494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.372516 (E_RNA) where: Base-Base interactions energy: -410.237 where: short stacking energy: -157.156 Base-Backbone interact. energy: -0.002 local terms energy: -147.133399 where: bonds (distance) C4'-P energy: -22.183 bonds (distance) P-C4' energy: -28.157 flat angles C4'-P-C4' energy: -26.448 flat angles P-C4'-P energy: -22.553 tors. eta vs tors. theta energy: -47.793 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -572.144773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.144773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.764392 (E_RNA) where: Base-Base interactions energy: -410.693 where: short stacking energy: -157.041 Base-Backbone interact. energy: -0.014 local terms energy: -162.057901 where: bonds (distance) C4'-P energy: -25.745 bonds (distance) P-C4' energy: -32.337 flat angles C4'-P-C4' energy: -31.010 flat angles P-C4'-P energy: -22.312 tors. eta vs tors. theta energy: -50.654 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: 7 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -538.305975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.305975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.395177 (E_RNA) where: Base-Base interactions energy: -394.844 where: short stacking energy: -142.247 Base-Backbone interact. energy: -0.034 local terms energy: -143.517776 where: bonds (distance) C4'-P energy: -16.173 bonds (distance) P-C4' energy: -30.027 flat angles C4'-P-C4' energy: -34.603 flat angles P-C4'-P energy: -18.903 tors. eta vs tors. theta energy: -43.812 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -519.039795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.039795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.991655 (E_RNA) where: Base-Base interactions energy: -386.292 where: short stacking energy: -143.057 Base-Backbone interact. energy: 0.351 local terms energy: -134.050550 where: bonds (distance) C4'-P energy: -27.531 bonds (distance) P-C4' energy: -20.275 flat angles C4'-P-C4' energy: -24.678 flat angles P-C4'-P energy: -25.062 tors. eta vs tors. theta energy: -36.505 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: 9, replica: 6 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -461.872666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.872666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.697975 (E_RNA) where: Base-Base interactions energy: -350.078 where: short stacking energy: -126.898 Base-Backbone interact. energy: 0.813 local terms energy: -116.255709 where: bonds (distance) C4'-P energy: -16.147 bonds (distance) P-C4' energy: -15.089 flat angles C4'-P-C4' energy: -31.531 flat angles P-C4'-P energy: -17.690 tors. eta vs tors. theta energy: -35.799 Dist. restrs. and SS energy: 2.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.822 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -485.461383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.461383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.691771 (E_RNA) where: Base-Base interactions energy: -360.684 where: short stacking energy: -134.024 Base-Backbone interact. energy: -0.068 local terms energy: -125.939748 where: bonds (distance) C4'-P energy: -20.808 bonds (distance) P-C4' energy: -19.000 flat angles C4'-P-C4' energy: -25.439 flat angles P-C4'-P energy: -21.592 tors. eta vs tors. theta energy: -39.101 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: 1, replica: 3 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -597.326663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.326663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.597166 (E_RNA) where: Base-Base interactions energy: -428.709 where: short stacking energy: -162.082 Base-Backbone interact. energy: -0.003 local terms energy: -168.884565 where: bonds (distance) C4'-P energy: -26.567 bonds (distance) P-C4' energy: -30.637 flat angles C4'-P-C4' energy: -34.524 flat angles P-C4'-P energy: -26.353 tors. eta vs tors. theta energy: -50.805 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -594.292533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.292533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.560812 (E_RNA) where: Base-Base interactions energy: -429.169 where: short stacking energy: -160.714 Base-Backbone interact. energy: -0.000 local terms energy: -165.391860 where: bonds (distance) C4'-P energy: -32.258 bonds (distance) P-C4' energy: -25.252 flat angles C4'-P-C4' energy: -34.482 flat angles P-C4'-P energy: -24.019 tors. eta vs tors. theta energy: -49.380 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -579.592044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.592044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.800563 (E_RNA) where: Base-Base interactions energy: -423.133 where: short stacking energy: -160.767 Base-Backbone interact. energy: -0.248 local terms energy: -156.418927 where: bonds (distance) C4'-P energy: -22.752 bonds (distance) P-C4' energy: -33.542 flat angles C4'-P-C4' energy: -27.608 flat angles P-C4'-P energy: -22.057 tors. eta vs tors. theta energy: -50.460 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -577.370728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.370728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.521221 (E_RNA) where: Base-Base interactions energy: -424.788 where: short stacking energy: -161.031 Base-Backbone interact. energy: -0.280 local terms energy: -152.452505 where: bonds (distance) C4'-P energy: -21.069 bonds (distance) P-C4' energy: -28.240 flat angles C4'-P-C4' energy: -28.459 flat angles P-C4'-P energy: -25.057 tors. eta vs tors. theta energy: -49.628 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -564.976408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.976408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.221772 (E_RNA) where: Base-Base interactions energy: -418.621 where: short stacking energy: -155.255 Base-Backbone interact. energy: -0.043 local terms energy: -147.414447 where: bonds (distance) C4'-P energy: -19.875 bonds (distance) P-C4' energy: -26.999 flat angles C4'-P-C4' energy: -31.157 flat angles P-C4'-P energy: -21.012 tors. eta vs tors. theta energy: -48.372 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.857 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -573.784691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.784691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.345547 (E_RNA) where: Base-Base interactions energy: -412.118 where: short stacking energy: -155.405 Base-Backbone interact. energy: -0.006 local terms energy: -162.528549 where: bonds (distance) C4'-P energy: -26.988 bonds (distance) P-C4' energy: -29.222 flat angles C4'-P-C4' energy: -32.056 flat angles P-C4'-P energy: -22.905 tors. eta vs tors. theta energy: -51.358 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.307 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -535.915704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.915704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.382604 (E_RNA) where: Base-Base interactions energy: -399.521 where: short stacking energy: -147.377 Base-Backbone interact. energy: -0.079 local terms energy: -136.782476 where: bonds (distance) C4'-P energy: -21.645 bonds (distance) P-C4' energy: -24.753 flat angles C4'-P-C4' energy: -27.654 flat angles P-C4'-P energy: -19.263 tors. eta vs tors. theta energy: -43.467 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -503.084725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.084725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.853792 (E_RNA) where: Base-Base interactions energy: -372.786 where: short stacking energy: -136.012 Base-Backbone interact. energy: 0.404 local terms energy: -132.472437 where: bonds (distance) C4'-P energy: -21.999 bonds (distance) P-C4' energy: -24.479 flat angles C4'-P-C4' energy: -24.734 flat angles P-C4'-P energy: -23.162 tors. eta vs tors. theta energy: -38.098 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: 9, replica: 6 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -475.605055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.605055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.443385 (E_RNA) where: Base-Base interactions energy: -358.019 where: short stacking energy: -125.030 Base-Backbone interact. energy: 1.565 local terms energy: -123.310484 where: bonds (distance) C4'-P energy: -21.470 bonds (distance) P-C4' energy: -22.276 flat angles C4'-P-C4' energy: -26.235 flat angles P-C4'-P energy: -15.763 tors. eta vs tors. theta energy: -37.566 Dist. restrs. and SS energy: 3.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.320 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -474.468852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.468852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.674782 (E_RNA) where: Base-Base interactions energy: -357.875 where: short stacking energy: -126.892 Base-Backbone interact. energy: -0.064 local terms energy: -117.736087 where: bonds (distance) C4'-P energy: -15.826 bonds (distance) P-C4' energy: -18.787 flat angles C4'-P-C4' energy: -30.466 flat angles P-C4'-P energy: -13.370 tors. eta vs tors. theta energy: -39.287 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: 1, replica: 3 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -603.863731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.863731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.238179 (E_RNA) where: Base-Base interactions energy: -440.944 where: short stacking energy: -168.238 Base-Backbone interact. energy: 0.589 local terms energy: -163.882718 where: bonds (distance) C4'-P energy: -22.352 bonds (distance) P-C4' energy: -28.972 flat angles C4'-P-C4' energy: -35.298 flat angles P-C4'-P energy: -25.020 tors. eta vs tors. theta energy: -52.240 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -593.773967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.773967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.876685 (E_RNA) where: Base-Base interactions energy: -429.417 where: short stacking energy: -163.180 Base-Backbone interact. energy: -0.002 local terms energy: -166.675641 where: bonds (distance) C4'-P energy: -28.673 bonds (distance) P-C4' energy: -28.189 flat angles C4'-P-C4' energy: -32.553 flat angles P-C4'-P energy: -26.908 tors. eta vs tors. theta energy: -50.353 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.218 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -581.268176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.268176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.327688 (E_RNA) where: Base-Base interactions energy: -425.961 where: short stacking energy: -162.131 Base-Backbone interact. energy: -0.001 local terms energy: -155.365796 where: bonds (distance) C4'-P energy: -22.296 bonds (distance) P-C4' energy: -24.007 flat angles C4'-P-C4' energy: -31.906 flat angles P-C4'-P energy: -25.698 tors. eta vs tors. theta energy: -51.459 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: 2 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -578.778408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.778408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.245620 (E_RNA) where: Base-Base interactions energy: -418.088 where: short stacking energy: -155.399 Base-Backbone interact. energy: -0.001 local terms energy: -161.156608 where: bonds (distance) C4'-P energy: -26.170 bonds (distance) P-C4' energy: -26.846 flat angles C4'-P-C4' energy: -35.176 flat angles P-C4'-P energy: -25.676 tors. eta vs tors. theta energy: -47.289 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: 106 Temperature: 1.100000 Total energy: -571.158276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.158276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.322232 (E_RNA) where: Base-Base interactions energy: -414.065 where: short stacking energy: -160.145 Base-Backbone interact. energy: -0.018 local terms energy: -157.238537 where: bonds (distance) C4'-P energy: -26.540 bonds (distance) P-C4' energy: -27.702 flat angles C4'-P-C4' energy: -32.349 flat angles P-C4'-P energy: -21.588 tors. eta vs tors. theta energy: -49.060 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -554.131289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.131289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.568545 (E_RNA) where: Base-Base interactions energy: -413.705 where: short stacking energy: -160.727 Base-Backbone interact. energy: -0.003 local terms energy: -141.422125 where: bonds (distance) C4'-P energy: -16.290 bonds (distance) P-C4' energy: -25.628 flat angles C4'-P-C4' energy: -31.126 flat angles P-C4'-P energy: -18.250 tors. eta vs tors. theta energy: -50.129 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.562 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -528.510758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.510758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.153329 (E_RNA) where: Base-Base interactions energy: -392.692 where: short stacking energy: -143.741 Base-Backbone interact. energy: -0.174 local terms energy: -137.554431 where: bonds (distance) C4'-P energy: -26.514 bonds (distance) P-C4' energy: -26.036 flat angles C4'-P-C4' energy: -30.140 flat angles P-C4'-P energy: -12.499 tors. eta vs tors. theta energy: -42.365 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.267 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -498.505237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.505237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.465852 (E_RNA) where: Base-Base interactions energy: -360.778 where: short stacking energy: -131.805 Base-Backbone interact. energy: -0.143 local terms energy: -140.544975 where: bonds (distance) C4'-P energy: -22.471 bonds (distance) P-C4' energy: -28.307 flat angles C4'-P-C4' energy: -27.535 flat angles P-C4'-P energy: -20.677 tors. eta vs tors. theta energy: -41.555 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: 9, replica: 5 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -478.100894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.100894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.141973 (E_RNA) where: Base-Base interactions energy: -346.453 where: short stacking energy: -130.745 Base-Backbone interact. energy: -0.001 local terms energy: -135.687501 where: bonds (distance) C4'-P energy: -22.107 bonds (distance) P-C4' energy: -22.733 flat angles C4'-P-C4' energy: -26.415 flat angles P-C4'-P energy: -22.152 tors. eta vs tors. theta energy: -42.280 Dist. restrs. and SS energy: 4.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -472.538129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.538129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.452228 (E_RNA) where: Base-Base interactions energy: -342.693 where: short stacking energy: -126.703 Base-Backbone interact. energy: 1.340 local terms energy: -134.099574 where: bonds (distance) C4'-P energy: -28.321 bonds (distance) P-C4' energy: -19.334 flat angles C4'-P-C4' energy: -28.644 flat angles P-C4'-P energy: -16.599 tors. eta vs tors. theta energy: -41.201 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: 1, replica: 3 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -591.319349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.319349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.528423 (E_RNA) where: Base-Base interactions energy: -429.895 where: short stacking energy: -165.120 Base-Backbone interact. energy: -0.001 local terms energy: -161.632225 where: bonds (distance) C4'-P energy: -30.739 bonds (distance) P-C4' energy: -28.163 flat angles C4'-P-C4' energy: -31.961 flat angles P-C4'-P energy: -19.175 tors. eta vs tors. theta energy: -51.594 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -590.050964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.050964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.156370 (E_RNA) where: Base-Base interactions energy: -428.681 where: short stacking energy: -161.231 Base-Backbone interact. energy: -0.008 local terms energy: -161.466676 where: bonds (distance) C4'-P energy: -24.715 bonds (distance) P-C4' energy: -27.121 flat angles C4'-P-C4' energy: -30.959 flat angles P-C4'-P energy: -28.838 tors. eta vs tors. theta energy: -49.833 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -581.127316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.127316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.376363 (E_RNA) where: Base-Base interactions energy: -420.188 where: short stacking energy: -162.283 Base-Backbone interact. energy: -0.002 local terms energy: -161.499445 where: bonds (distance) C4'-P energy: -29.650 bonds (distance) P-C4' energy: -24.016 flat angles C4'-P-C4' energy: -32.558 flat angles P-C4'-P energy: -23.804 tors. eta vs tors. theta energy: -51.470 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.314 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -568.691571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.691571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.916786 (E_RNA) where: Base-Base interactions energy: -417.186 where: short stacking energy: -156.346 Base-Backbone interact. energy: -0.001 local terms energy: -151.729845 where: bonds (distance) C4'-P energy: -26.946 bonds (distance) P-C4' energy: -29.154 flat angles C4'-P-C4' energy: -25.306 flat angles P-C4'-P energy: -21.915 tors. eta vs tors. theta energy: -48.409 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -569.685573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.685573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.178412 (E_RNA) where: Base-Base interactions energy: -413.491 where: short stacking energy: -155.799 Base-Backbone interact. energy: -0.002 local terms energy: -156.685317 where: bonds (distance) C4'-P energy: -24.840 bonds (distance) P-C4' energy: -28.636 flat angles C4'-P-C4' energy: -30.655 flat angles P-C4'-P energy: -23.076 tors. eta vs tors. theta energy: -49.478 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -535.681213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.681213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.808161 (E_RNA) where: Base-Base interactions energy: -395.867 where: short stacking energy: -147.471 Base-Backbone interact. energy: -0.281 local terms energy: -139.692476 where: bonds (distance) C4'-P energy: -23.603 bonds (distance) P-C4' energy: -20.473 flat angles C4'-P-C4' energy: -32.490 flat angles P-C4'-P energy: -20.437 tors. eta vs tors. theta energy: -42.689 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.032 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -551.078754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.078754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.303544 (E_RNA) where: Base-Base interactions energy: -407.588 where: short stacking energy: -152.530 Base-Backbone interact. energy: -0.008 local terms energy: -144.065861 where: bonds (distance) C4'-P energy: -16.857 bonds (distance) P-C4' energy: -30.611 flat angles C4'-P-C4' energy: -30.120 flat angles P-C4'-P energy: -19.550 tors. eta vs tors. theta energy: -46.928 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.358 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -504.536282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.536282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.308104 (E_RNA) where: Base-Base interactions energy: -376.761 where: short stacking energy: -136.857 Base-Backbone interact. energy: 0.800 local terms energy: -129.346981 where: bonds (distance) C4'-P energy: -19.399 bonds (distance) P-C4' energy: -21.115 flat angles C4'-P-C4' energy: -27.465 flat angles P-C4'-P energy: -21.554 tors. eta vs tors. theta energy: -39.815 Dist. restrs. and SS energy: 0.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -497.502373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.502373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.501937 (E_RNA) where: Base-Base interactions energy: -352.730 where: short stacking energy: -133.908 Base-Backbone interact. energy: -0.119 local terms energy: -146.653245 where: bonds (distance) C4'-P energy: -24.558 bonds (distance) P-C4' energy: -26.051 flat angles C4'-P-C4' energy: -31.780 flat angles P-C4'-P energy: -22.147 tors. eta vs tors. theta energy: -42.118 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: 10, replica: 6 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -471.759485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.759485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.084393 (E_RNA) where: Base-Base interactions energy: -341.610 where: short stacking energy: -119.619 Base-Backbone interact. energy: 1.694 local terms energy: -133.591611 where: bonds (distance) C4'-P energy: -23.684 bonds (distance) P-C4' energy: -24.865 flat angles C4'-P-C4' energy: -25.817 flat angles P-C4'-P energy: -21.836 tors. eta vs tors. theta energy: -37.389 Dist. restrs. and SS energy: 1.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.424 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -605.247966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.247966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.368330 (E_RNA) where: Base-Base interactions energy: -433.545 where: short stacking energy: -167.829 Base-Backbone interact. energy: -0.001 local terms energy: -171.822329 where: bonds (distance) C4'-P energy: -30.219 bonds (distance) P-C4' energy: -30.867 flat angles C4'-P-C4' energy: -35.721 flat angles P-C4'-P energy: -27.078 tors. eta vs tors. theta energy: -47.936 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -594.741559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.741559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.903203 (E_RNA) where: Base-Base interactions energy: -427.786 where: short stacking energy: -166.916 Base-Backbone interact. energy: -0.006 local terms energy: -167.759367 where: bonds (distance) C4'-P energy: -32.287 bonds (distance) P-C4' energy: -31.430 flat angles C4'-P-C4' energy: -31.709 flat angles P-C4'-P energy: -20.059 tors. eta vs tors. theta energy: -52.275 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.648 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -587.700860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.700860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.187359 (E_RNA) where: Base-Base interactions energy: -426.701 where: short stacking energy: -160.651 Base-Backbone interact. energy: -0.006 local terms energy: -161.480352 where: bonds (distance) C4'-P energy: -26.066 bonds (distance) P-C4' energy: -29.835 flat angles C4'-P-C4' energy: -32.550 flat angles P-C4'-P energy: -23.440 tors. eta vs tors. theta energy: -49.589 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: 108 Temperature: 1.050000 Total energy: -585.042516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.042516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.126235 (E_RNA) where: Base-Base interactions energy: -417.463 where: short stacking energy: -155.141 Base-Backbone interact. energy: 1.412 local terms energy: -169.487845 where: bonds (distance) C4'-P energy: -29.884 bonds (distance) P-C4' energy: -28.165 flat angles C4'-P-C4' energy: -33.978 flat angles P-C4'-P energy: -25.822 tors. eta vs tors. theta energy: -51.639 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.412 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -565.231542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.231542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.746625 (E_RNA) where: Base-Base interactions energy: -413.599 where: short stacking energy: -159.934 Base-Backbone interact. energy: 1.409 local terms energy: -153.556312 where: bonds (distance) C4'-P energy: -26.179 bonds (distance) P-C4' energy: -25.525 flat angles C4'-P-C4' energy: -34.774 flat angles P-C4'-P energy: -17.677 tors. eta vs tors. theta energy: -49.401 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: 6, replica: 4 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -572.100419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.100419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.394560 (E_RNA) where: Base-Base interactions energy: -425.653 where: short stacking energy: -160.253 Base-Backbone interact. energy: -0.042 local terms energy: -146.700255 where: bonds (distance) C4'-P energy: -17.719 bonds (distance) P-C4' energy: -21.005 flat angles C4'-P-C4' energy: -33.501 flat angles P-C4'-P energy: -22.467 tors. eta vs tors. theta energy: -52.009 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: 8 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -551.622627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.622627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.869437 (E_RNA) where: Base-Base interactions energy: -405.549 where: short stacking energy: -153.577 Base-Backbone interact. energy: -0.001 local terms energy: -146.319926 where: bonds (distance) C4'-P energy: -26.060 bonds (distance) P-C4' energy: -22.604 flat angles C4'-P-C4' energy: -28.204 flat angles P-C4'-P energy: -20.544 tors. eta vs tors. theta energy: -48.909 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: 9 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -514.434020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.434020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.131615 (E_RNA) where: Base-Base interactions energy: -383.455 where: short stacking energy: -145.474 Base-Backbone interact. energy: -0.279 local terms energy: -131.397927 where: bonds (distance) C4'-P energy: -25.964 bonds (distance) P-C4' energy: -16.475 flat angles C4'-P-C4' energy: -33.294 flat angles P-C4'-P energy: -15.887 tors. eta vs tors. theta energy: -39.778 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -460.484105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.484105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.512272 (E_RNA) where: Base-Base interactions energy: -350.863 where: short stacking energy: -126.514 Base-Backbone interact. energy: -0.101 local terms energy: -111.548244 where: bonds (distance) C4'-P energy: -15.082 bonds (distance) P-C4' energy: -18.369 flat angles C4'-P-C4' energy: -28.565 flat angles P-C4'-P energy: -14.325 tors. eta vs tors. theta energy: -35.207 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: 10, replica: 5 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -522.108138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.108138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.713157 (E_RNA) where: Base-Base interactions energy: -391.819 where: short stacking energy: -146.593 Base-Backbone interact. energy: -0.013 local terms energy: -131.585704 where: bonds (distance) C4'-P energy: -23.534 bonds (distance) P-C4' energy: -26.110 flat angles C4'-P-C4' energy: -26.055 flat angles P-C4'-P energy: -10.396 tors. eta vs tors. theta energy: -45.491 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.705 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -596.320543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.320543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.485253 (E_RNA) where: Base-Base interactions energy: -425.378 where: short stacking energy: -159.258 Base-Backbone interact. energy: -0.001 local terms energy: -171.105615 where: bonds (distance) C4'-P energy: -34.300 bonds (distance) P-C4' energy: -25.900 flat angles C4'-P-C4' energy: -33.685 flat angles P-C4'-P energy: -26.303 tors. eta vs tors. theta energy: -50.917 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -592.531131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.531131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.064595 (E_RNA) where: Base-Base interactions energy: -424.488 where: short stacking energy: -163.746 Base-Backbone interact. energy: -0.293 local terms energy: -168.899998 where: bonds (distance) C4'-P energy: -30.763 bonds (distance) P-C4' energy: -32.038 flat angles C4'-P-C4' energy: -32.062 flat angles P-C4'-P energy: -24.233 tors. eta vs tors. theta energy: -49.804 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.617 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -588.858460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.858460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.144859 (E_RNA) where: Base-Base interactions energy: -429.552 where: short stacking energy: -163.410 Base-Backbone interact. energy: -0.290 local terms energy: -159.303205 where: bonds (distance) C4'-P energy: -24.154 bonds (distance) P-C4' energy: -26.098 flat angles C4'-P-C4' energy: -31.338 flat angles P-C4'-P energy: -28.664 tors. eta vs tors. theta energy: -49.050 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -575.459130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.459130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.186115 (E_RNA) where: Base-Base interactions energy: -421.670 where: short stacking energy: -161.927 Base-Backbone interact. energy: -0.001 local terms energy: -154.556446 where: bonds (distance) C4'-P energy: -28.678 bonds (distance) P-C4' energy: -19.359 flat angles C4'-P-C4' energy: -32.584 flat angles P-C4'-P energy: -23.765 tors. eta vs tors. theta energy: -50.171 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.042 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -571.303155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.303155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.422285 (E_RNA) where: Base-Base interactions energy: -418.672 where: short stacking energy: -158.637 Base-Backbone interact. energy: -0.218 local terms energy: -152.532550 where: bonds (distance) C4'-P energy: -21.131 bonds (distance) P-C4' energy: -28.128 flat angles C4'-P-C4' energy: -32.217 flat angles P-C4'-P energy: -19.904 tors. eta vs tors. theta energy: -51.153 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: 109 Temperature: 1.150000 Total energy: -555.470161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.470161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.561893 (E_RNA) where: Base-Base interactions energy: -409.609 where: short stacking energy: -149.032 Base-Backbone interact. energy: -0.005 local terms energy: -145.948001 where: bonds (distance) C4'-P energy: -24.591 bonds (distance) P-C4' energy: -23.107 flat angles C4'-P-C4' energy: -26.575 flat angles P-C4'-P energy: -23.364 tors. eta vs tors. theta energy: -48.311 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -570.155427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.155427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.480591 (E_RNA) where: Base-Base interactions energy: -410.623 where: short stacking energy: -154.646 Base-Backbone interact. energy: -0.000 local terms energy: -160.748686 where: bonds (distance) C4'-P energy: -24.898 bonds (distance) P-C4' energy: -27.069 flat angles C4'-P-C4' energy: -33.739 flat angles P-C4'-P energy: -24.259 tors. eta vs tors. theta energy: -50.784 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.891 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -516.966956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.966956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.291549 (E_RNA) where: Base-Base interactions energy: -383.083 where: short stacking energy: -141.446 Base-Backbone interact. energy: -1.335 local terms energy: -134.873841 where: bonds (distance) C4'-P energy: -22.968 bonds (distance) P-C4' energy: -25.243 flat angles C4'-P-C4' energy: -25.989 flat angles P-C4'-P energy: -20.600 tors. eta vs tors. theta energy: -40.074 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: 6 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -462.373374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.373374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.287789 (E_RNA) where: Base-Base interactions energy: -330.808 where: short stacking energy: -124.829 Base-Backbone interact. energy: -0.242 local terms energy: -135.325008 where: bonds (distance) C4'-P energy: -19.060 bonds (distance) P-C4' energy: -27.477 flat angles C4'-P-C4' energy: -31.355 flat angles P-C4'-P energy: -19.849 tors. eta vs tors. theta energy: -37.583 Dist. restrs. and SS energy: 2.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.087 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -519.342358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.342358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.785587 (E_RNA) where: Base-Base interactions energy: -388.309 where: short stacking energy: -140.544 Base-Backbone interact. energy: 1.978 local terms energy: -133.454291 where: bonds (distance) C4'-P energy: -13.686 bonds (distance) P-C4' energy: -30.244 flat angles C4'-P-C4' energy: -27.789 flat angles P-C4'-P energy: -17.818 tors. eta vs tors. theta energy: -43.918 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -599.026711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.026711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.632417 (E_RNA) where: Base-Base interactions energy: -433.393 where: short stacking energy: -170.821 Base-Backbone interact. energy: -0.127 local terms energy: -166.112971 where: bonds (distance) C4'-P energy: -26.482 bonds (distance) P-C4' energy: -29.556 flat angles C4'-P-C4' energy: -34.546 flat angles P-C4'-P energy: -25.441 tors. eta vs tors. theta energy: -50.087 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: 2, replica: 10 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -591.030220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.030220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.070194 (E_RNA) where: Base-Base interactions energy: -423.860 where: short stacking energy: -160.119 Base-Backbone interact. energy: -0.045 local terms energy: -167.164933 where: bonds (distance) C4'-P energy: -29.129 bonds (distance) P-C4' energy: -27.166 flat angles C4'-P-C4' energy: -32.850 flat angles P-C4'-P energy: -27.411 tors. eta vs tors. theta energy: -50.609 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -586.363503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.363503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.684955 (E_RNA) where: Base-Base interactions energy: -422.862 where: short stacking energy: -159.073 Base-Backbone interact. energy: -0.156 local terms energy: -163.666932 where: bonds (distance) C4'-P energy: -27.028 bonds (distance) P-C4' energy: -30.587 flat angles C4'-P-C4' energy: -31.556 flat angles P-C4'-P energy: -24.730 tors. eta vs tors. theta energy: -49.765 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -589.994204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.994204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.138443 (E_RNA) where: Base-Base interactions energy: -422.807 where: short stacking energy: -161.108 Base-Backbone interact. energy: -0.000 local terms energy: -167.752995 where: bonds (distance) C4'-P energy: -30.371 bonds (distance) P-C4' energy: -30.378 flat angles C4'-P-C4' energy: -33.777 flat angles P-C4'-P energy: -24.563 tors. eta vs tors. theta energy: -48.663 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.422 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -568.357095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.357095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.813242 (E_RNA) where: Base-Base interactions energy: -419.311 where: short stacking energy: -161.916 Base-Backbone interact. energy: -0.010 local terms energy: -149.905353 where: bonds (distance) C4'-P energy: -24.481 bonds (distance) P-C4' energy: -24.655 flat angles C4'-P-C4' energy: -29.841 flat angles P-C4'-P energy: -23.463 tors. eta vs tors. theta energy: -47.466 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.413 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -567.295540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.295540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.404960 (E_RNA) where: Base-Base interactions energy: -414.017 where: short stacking energy: -159.750 Base-Backbone interact. energy: -0.280 local terms energy: -153.107881 where: bonds (distance) C4'-P energy: -22.194 bonds (distance) P-C4' energy: -33.127 flat angles C4'-P-C4' energy: -29.553 flat angles P-C4'-P energy: -17.350 tors. eta vs tors. theta energy: -50.883 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -565.019960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.019960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.134829 (E_RNA) where: Base-Base interactions energy: -406.055 where: short stacking energy: -147.416 Base-Backbone interact. energy: -0.001 local terms energy: -159.079792 where: bonds (distance) C4'-P energy: -27.696 bonds (distance) P-C4' energy: -26.665 flat angles C4'-P-C4' energy: -33.444 flat angles P-C4'-P energy: -21.446 tors. eta vs tors. theta energy: -49.829 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -504.176172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.176172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.832716 (E_RNA) where: Base-Base interactions energy: -379.973 where: short stacking energy: -134.013 Base-Backbone interact. energy: 1.778 local terms energy: -126.637652 where: bonds (distance) C4'-P energy: -20.069 bonds (distance) P-C4' energy: -18.756 flat angles C4'-P-C4' energy: -27.865 flat angles P-C4'-P energy: -19.893 tors. eta vs tors. theta energy: -40.055 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: 5 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -542.415659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.415659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.651173 (E_RNA) where: Base-Base interactions energy: -405.019 where: short stacking energy: -154.049 Base-Backbone interact. energy: -0.004 local terms energy: -137.628095 where: bonds (distance) C4'-P energy: -21.893 bonds (distance) P-C4' energy: -18.743 flat angles C4'-P-C4' energy: -29.990 flat angles P-C4'-P energy: -19.960 tors. eta vs tors. theta energy: -47.042 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: 6 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -473.659324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.659324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.905189 (E_RNA) where: Base-Base interactions energy: -349.759 where: short stacking energy: -127.713 Base-Backbone interact. energy: -1.130 local terms energy: -125.016184 where: bonds (distance) C4'-P energy: -19.486 bonds (distance) P-C4' energy: -22.359 flat angles C4'-P-C4' energy: -26.052 flat angles P-C4'-P energy: -22.697 tors. eta vs tors. theta energy: -34.422 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: 1, replica: 3 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -594.031879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.031879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.389060 (E_RNA) where: Base-Base interactions energy: -427.413 where: short stacking energy: -162.666 Base-Backbone interact. energy: -0.001 local terms energy: -166.974957 where: bonds (distance) C4'-P energy: -27.447 bonds (distance) P-C4' energy: -31.730 flat angles C4'-P-C4' energy: -30.246 flat angles P-C4'-P energy: -27.144 tors. eta vs tors. theta energy: -50.408 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -584.580202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.580202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.741434 (E_RNA) where: Base-Base interactions energy: -424.551 where: short stacking energy: -164.196 Base-Backbone interact. energy: -0.036 local terms energy: -160.153993 where: bonds (distance) C4'-P energy: -28.069 bonds (distance) P-C4' energy: -32.404 flat angles C4'-P-C4' energy: -28.456 flat angles P-C4'-P energy: -20.879 tors. eta vs tors. theta energy: -50.346 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -584.052676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.052676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.466224 (E_RNA) where: Base-Base interactions energy: -421.828 where: short stacking energy: -161.312 Base-Backbone interact. energy: -0.001 local terms energy: -162.637955 where: bonds (distance) C4'-P energy: -26.000 bonds (distance) P-C4' energy: -27.817 flat angles C4'-P-C4' energy: -33.872 flat angles P-C4'-P energy: -23.635 tors. eta vs tors. theta energy: -51.313 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -569.656730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.656730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.887656 (E_RNA) where: Base-Base interactions energy: -422.859 where: short stacking energy: -161.030 Base-Backbone interact. energy: -0.004 local terms energy: -147.173342 where: bonds (distance) C4'-P energy: -23.651 bonds (distance) P-C4' energy: -23.481 flat angles C4'-P-C4' energy: -28.855 flat angles P-C4'-P energy: -21.641 tors. eta vs tors. theta energy: -49.545 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.148 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -554.314432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.314432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.546596 (E_RNA) where: Base-Base interactions energy: -395.219 where: short stacking energy: -148.587 Base-Backbone interact. energy: -0.004 local terms energy: -160.953889 where: bonds (distance) C4'-P energy: -28.937 bonds (distance) P-C4' energy: -27.174 flat angles C4'-P-C4' energy: -32.472 flat angles P-C4'-P energy: -22.569 tors. eta vs tors. theta energy: -49.801 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.631 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -559.943689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.943689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.245940 (E_RNA) where: Base-Base interactions energy: -404.021 where: short stacking energy: -155.965 Base-Backbone interact. energy: -0.295 local terms energy: -156.204665 where: bonds (distance) C4'-P energy: -23.780 bonds (distance) P-C4' energy: -27.856 flat angles C4'-P-C4' energy: -31.343 flat angles P-C4'-P energy: -22.973 tors. eta vs tors. theta energy: -50.254 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.275 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -564.996015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.996015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.415611 (E_RNA) where: Base-Base interactions energy: -406.951 where: short stacking energy: -155.101 Base-Backbone interact. energy: -0.003 local terms energy: -158.461700 where: bonds (distance) C4'-P energy: -27.165 bonds (distance) P-C4' energy: -27.930 flat angles C4'-P-C4' energy: -29.587 flat angles P-C4'-P energy: -24.952 tors. eta vs tors. theta energy: -48.827 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -551.356969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.356969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.781840 (E_RNA) where: Base-Base interactions energy: -408.157 where: short stacking energy: -152.782 Base-Backbone interact. energy: -0.173 local terms energy: -143.451697 where: bonds (distance) C4'-P energy: -24.160 bonds (distance) P-C4' energy: -28.035 flat angles C4'-P-C4' energy: -26.470 flat angles P-C4'-P energy: -16.747 tors. eta vs tors. theta energy: -48.040 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -499.834645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.834645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.482451 (E_RNA) where: Base-Base interactions energy: -366.984 where: short stacking energy: -135.796 Base-Backbone interact. energy: -0.236 local terms energy: -133.262043 where: bonds (distance) C4'-P energy: -24.587 bonds (distance) P-C4' energy: -17.942 flat angles C4'-P-C4' energy: -29.283 flat angles P-C4'-P energy: -21.109 tors. eta vs tors. theta energy: -40.342 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: 10, replica: 6 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -441.269497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.269497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.438233 (E_RNA) where: Base-Base interactions energy: -335.318 where: short stacking energy: -122.376 Base-Backbone interact. energy: 0.928 local terms energy: -110.780122 where: bonds (distance) C4'-P energy: -15.928 bonds (distance) P-C4' energy: -21.903 flat angles C4'-P-C4' energy: -24.276 flat angles P-C4'-P energy: -17.201 tors. eta vs tors. theta energy: -31.473 Dist. restrs. and SS energy: 3.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.731 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -593.010260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.010260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.298379 (E_RNA) where: Base-Base interactions energy: -442.646 where: short stacking energy: -166.648 Base-Backbone interact. energy: -0.000 local terms energy: -152.483907 where: bonds (distance) C4'-P energy: -28.130 bonds (distance) P-C4' energy: -17.201 flat angles C4'-P-C4' energy: -30.041 flat angles P-C4'-P energy: -27.436 tors. eta vs tors. theta energy: -49.676 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.832 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -585.502249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.502249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.702957 (E_RNA) where: Base-Base interactions energy: -432.777 where: short stacking energy: -162.823 Base-Backbone interact. energy: -0.002 local terms energy: -152.924489 where: bonds (distance) C4'-P energy: -25.000 bonds (distance) P-C4' energy: -24.256 flat angles C4'-P-C4' energy: -28.527 flat angles P-C4'-P energy: -26.014 tors. eta vs tors. theta energy: -49.129 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -577.608153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.608153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.807126 (E_RNA) where: Base-Base interactions energy: -420.597 where: short stacking energy: -162.359 Base-Backbone interact. energy: -0.001 local terms energy: -157.209202 where: bonds (distance) C4'-P energy: -28.365 bonds (distance) P-C4' energy: -27.833 flat angles C4'-P-C4' energy: -29.387 flat angles P-C4'-P energy: -23.374 tors. eta vs tors. theta energy: -48.250 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -566.236384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.236384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.387608 (E_RNA) where: Base-Base interactions energy: -413.808 where: short stacking energy: -154.429 Base-Backbone interact. energy: -0.156 local terms energy: -152.423675 where: bonds (distance) C4'-P energy: -30.026 bonds (distance) P-C4' energy: -23.430 flat angles C4'-P-C4' energy: -27.292 flat angles P-C4'-P energy: -22.797 tors. eta vs tors. theta energy: -48.880 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -576.505461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.505461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.791136 (E_RNA) where: Base-Base interactions energy: -423.720 where: short stacking energy: -160.357 Base-Backbone interact. energy: -0.008 local terms energy: -153.552655 where: bonds (distance) C4'-P energy: -24.468 bonds (distance) P-C4' energy: -28.334 flat angles C4'-P-C4' energy: -33.910 flat angles P-C4'-P energy: -16.081 tors. eta vs tors. theta energy: -50.759 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.490 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -545.317982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.317982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.701627 (E_RNA) where: Base-Base interactions energy: -395.422 where: short stacking energy: -154.742 Base-Backbone interact. energy: 0.712 local terms energy: -151.093790 where: bonds (distance) C4'-P energy: -31.479 bonds (distance) P-C4' energy: -21.338 flat angles C4'-P-C4' energy: -27.241 flat angles P-C4'-P energy: -19.302 tors. eta vs tors. theta energy: -51.734 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.102 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -568.254837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.254837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.727414 (E_RNA) where: Base-Base interactions energy: -408.195 where: short stacking energy: -159.983 Base-Backbone interact. energy: -0.031 local terms energy: -160.699604 where: bonds (distance) C4'-P energy: -28.320 bonds (distance) P-C4' energy: -29.448 flat angles C4'-P-C4' energy: -29.630 flat angles P-C4'-P energy: -24.022 tors. eta vs tors. theta energy: -49.279 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.199 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -551.696276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.696276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.762067 (E_RNA) where: Base-Base interactions energy: -407.160 where: short stacking energy: -149.364 Base-Backbone interact. energy: -0.007 local terms energy: -144.594970 where: bonds (distance) C4'-P energy: -26.040 bonds (distance) P-C4' energy: -29.789 flat angles C4'-P-C4' energy: -26.939 flat angles P-C4'-P energy: -15.336 tors. eta vs tors. theta energy: -46.491 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: 9, replica: 9 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -494.556990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.556990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.335540 (E_RNA) where: Base-Base interactions energy: -358.006 where: short stacking energy: -126.762 Base-Backbone interact. energy: -0.197 local terms energy: -138.132142 where: bonds (distance) C4'-P energy: -20.182 bonds (distance) P-C4' energy: -26.447 flat angles C4'-P-C4' energy: -29.787 flat angles P-C4'-P energy: -26.365 tors. eta vs tors. theta energy: -35.352 Dist. restrs. and SS energy: 1.779 (S_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: 112 Temperature: 1.350000 Total energy: -453.052945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.052945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.471549 (E_RNA) where: Base-Base interactions energy: -325.704 where: short stacking energy: -117.415 Base-Backbone interact. energy: -0.022 local terms energy: -130.825958 where: bonds (distance) C4'-P energy: -22.194 bonds (distance) P-C4' energy: -25.057 flat angles C4'-P-C4' energy: -31.888 flat angles P-C4'-P energy: -14.755 tors. eta vs tors. theta energy: -36.933 Dist. restrs. and SS energy: 3.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.081 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -591.761993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.761993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.154999 (E_RNA) where: Base-Base interactions energy: -427.451 where: short stacking energy: -163.935 Base-Backbone interact. energy: -0.001 local terms energy: -165.260006 where: bonds (distance) C4'-P energy: -28.182 bonds (distance) P-C4' energy: -27.852 flat angles C4'-P-C4' energy: -33.364 flat angles P-C4'-P energy: -23.718 tors. eta vs tors. theta energy: -52.143 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.557 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -585.291980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.291980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.661034 (E_RNA) where: Base-Base interactions energy: -420.705 where: short stacking energy: -160.291 Base-Backbone interact. energy: -0.015 local terms energy: -164.940725 where: bonds (distance) C4'-P energy: -30.293 bonds (distance) P-C4' energy: -29.400 flat angles C4'-P-C4' energy: -30.366 flat angles P-C4'-P energy: -25.372 tors. eta vs tors. theta energy: -49.510 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -578.564510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.564510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.042606 (E_RNA) where: Base-Base interactions energy: -418.032 where: short stacking energy: -158.851 Base-Backbone interact. energy: -0.307 local terms energy: -160.893683 where: bonds (distance) C4'-P energy: -25.739 bonds (distance) P-C4' energy: -29.790 flat angles C4'-P-C4' energy: -33.767 flat angles P-C4'-P energy: -22.318 tors. eta vs tors. theta energy: -49.280 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.190 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -582.897147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.897147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.408620 (E_RNA) where: Base-Base interactions energy: -428.619 where: short stacking energy: -166.506 Base-Backbone interact. energy: -0.001 local terms energy: -155.027813 where: bonds (distance) C4'-P energy: -25.086 bonds (distance) P-C4' energy: -25.436 flat angles C4'-P-C4' energy: -30.155 flat angles P-C4'-P energy: -24.662 tors. eta vs tors. theta energy: -49.688 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.239 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -577.765997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.765997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.922901 (E_RNA) where: Base-Base interactions energy: -419.506 where: short stacking energy: -157.838 Base-Backbone interact. energy: -0.001 local terms energy: -158.583738 where: bonds (distance) C4'-P energy: -27.313 bonds (distance) P-C4' energy: -29.871 flat angles C4'-P-C4' energy: -30.791 flat angles P-C4'-P energy: -20.856 tors. eta vs tors. theta energy: -49.752 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.168 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -571.766001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.766001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.017741 (E_RNA) where: Base-Base interactions energy: -419.187 where: short stacking energy: -162.548 Base-Backbone interact. energy: -0.001 local terms energy: -152.829292 where: bonds (distance) C4'-P energy: -22.833 bonds (distance) P-C4' energy: -26.979 flat angles C4'-P-C4' energy: -29.207 flat angles P-C4'-P energy: -25.490 tors. eta vs tors. theta energy: -48.320 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -555.338826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.338826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.441691 (E_RNA) where: Base-Base interactions energy: -406.117 where: short stacking energy: -154.572 Base-Backbone interact. energy: -0.009 local terms energy: -151.081247 where: bonds (distance) C4'-P energy: -22.384 bonds (distance) P-C4' energy: -22.084 flat angles C4'-P-C4' energy: -33.881 flat angles P-C4'-P energy: -20.471 tors. eta vs tors. theta energy: -52.260 Dist. restrs. and SS energy: 1.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.766 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -537.708422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.708422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.347409 (E_RNA) where: Base-Base interactions energy: -400.625 where: short stacking energy: -153.811 Base-Backbone interact. energy: -0.289 local terms energy: -137.432677 where: bonds (distance) C4'-P energy: -15.946 bonds (distance) P-C4' energy: -30.107 flat angles C4'-P-C4' energy: -25.254 flat angles P-C4'-P energy: -20.730 tors. eta vs tors. theta energy: -45.396 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: 9, replica: 9 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -489.964182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.964182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.383842 (E_RNA) where: Base-Base interactions energy: -371.771 where: short stacking energy: -132.383 Base-Backbone interact. energy: 1.064 local terms energy: -120.676918 where: bonds (distance) C4'-P energy: -27.291 bonds (distance) P-C4' energy: -9.827 flat angles C4'-P-C4' energy: -27.845 flat angles P-C4'-P energy: -15.483 tors. eta vs tors. theta energy: -40.231 Dist. restrs. and SS energy: 1.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -477.876620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.876620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.670145 (E_RNA) where: Base-Base interactions energy: -364.866 where: short stacking energy: -138.185 Base-Backbone interact. energy: -0.259 local terms energy: -118.545325 where: bonds (distance) C4'-P energy: -13.981 bonds (distance) P-C4' energy: -17.297 flat angles C4'-P-C4' energy: -26.911 flat angles P-C4'-P energy: -19.341 tors. eta vs tors. theta energy: -41.015 Dist. restrs. and SS energy: 5.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -597.879612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.879612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.149815 (E_RNA) where: Base-Base interactions energy: -437.973 where: short stacking energy: -167.432 Base-Backbone interact. energy: -0.001 local terms energy: -160.175618 where: bonds (distance) C4'-P energy: -21.903 bonds (distance) P-C4' energy: -31.681 flat angles C4'-P-C4' energy: -31.740 flat angles P-C4'-P energy: -26.621 tors. eta vs tors. theta energy: -48.231 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -599.369980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.369980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.664851 (E_RNA) where: Base-Base interactions energy: -437.589 where: short stacking energy: -165.932 Base-Backbone interact. energy: -0.001 local terms energy: -162.074584 where: bonds (distance) C4'-P energy: -24.508 bonds (distance) P-C4' energy: -30.372 flat angles C4'-P-C4' energy: -32.998 flat angles P-C4'-P energy: -25.086 tors. eta vs tors. theta energy: -49.111 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -582.036097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.036097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.225986 (E_RNA) where: Base-Base interactions energy: -425.438 where: short stacking energy: -160.734 Base-Backbone interact. energy: -0.001 local terms energy: -156.787462 where: bonds (distance) C4'-P energy: -22.190 bonds (distance) P-C4' energy: -30.365 flat angles C4'-P-C4' energy: -30.777 flat angles P-C4'-P energy: -25.408 tors. eta vs tors. theta energy: -48.046 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -583.509875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.509875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.570264 (E_RNA) where: Base-Base interactions energy: -427.895 where: short stacking energy: -165.881 Base-Backbone interact. energy: -0.001 local terms energy: -155.673989 where: bonds (distance) C4'-P energy: -24.826 bonds (distance) P-C4' energy: -27.806 flat angles C4'-P-C4' energy: -29.567 flat angles P-C4'-P energy: -23.596 tors. eta vs tors. theta energy: -49.879 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -578.488878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.488878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.595927 (E_RNA) where: Base-Base interactions energy: -421.667 where: short stacking energy: -158.735 Base-Backbone interact. energy: -0.001 local terms energy: -156.927705 where: bonds (distance) C4'-P energy: -28.669 bonds (distance) P-C4' energy: -22.287 flat angles C4'-P-C4' energy: -33.580 flat angles P-C4'-P energy: -21.872 tors. eta vs tors. theta energy: -50.520 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -562.484361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.484361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.786821 (E_RNA) where: Base-Base interactions energy: -412.927 where: short stacking energy: -151.306 Base-Backbone interact. energy: -0.002 local terms energy: -150.182870 where: bonds (distance) C4'-P energy: -26.968 bonds (distance) P-C4' energy: -28.916 flat angles C4'-P-C4' energy: -29.070 flat angles P-C4'-P energy: -18.466 tors. eta vs tors. theta energy: -46.764 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.325 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -550.375803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.375803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.748029 (E_RNA) where: Base-Base interactions energy: -412.512 where: short stacking energy: -159.415 Base-Backbone interact. energy: -0.000 local terms energy: -138.235868 where: bonds (distance) C4'-P energy: -23.168 bonds (distance) P-C4' energy: -14.284 flat angles C4'-P-C4' energy: -29.608 flat angles P-C4'-P energy: -20.251 tors. eta vs tors. theta energy: -50.925 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: 114 Temperature: 1.250000 Total energy: -531.117509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.117509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.361172 (E_RNA) where: Base-Base interactions energy: -394.305 where: short stacking energy: -151.404 Base-Backbone interact. energy: -0.038 local terms energy: -138.018950 where: bonds (distance) C4'-P energy: -21.945 bonds (distance) P-C4' energy: -24.581 flat angles C4'-P-C4' energy: -22.892 flat angles P-C4'-P energy: -18.434 tors. eta vs tors. theta energy: -50.167 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: 9, replica: 6 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -468.976459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.976459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.613471 (E_RNA) where: Base-Base interactions energy: -353.088 where: short stacking energy: -134.549 Base-Backbone interact. energy: 7.369 local terms energy: -125.894360 where: bonds (distance) C4'-P energy: -21.412 bonds (distance) P-C4' energy: -25.190 flat angles C4'-P-C4' energy: -15.075 flat angles P-C4'-P energy: -21.029 tors. eta vs tors. theta energy: -43.189 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: 9 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -461.017390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.017390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.486135 (E_RNA) where: Base-Base interactions energy: -355.328 where: short stacking energy: -129.802 Base-Backbone interact. energy: 5.206 local terms energy: -112.364050 where: bonds (distance) C4'-P energy: -22.654 bonds (distance) P-C4' energy: -20.284 flat angles C4'-P-C4' energy: -20.033 flat angles P-C4'-P energy: -12.335 tors. eta vs tors. theta energy: -37.057 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: 1, replica: 2 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -584.398245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.398245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.620851 (E_RNA) where: Base-Base interactions energy: -426.454 where: short stacking energy: -160.458 Base-Backbone interact. energy: -0.002 local terms energy: -158.164867 where: bonds (distance) C4'-P energy: -24.334 bonds (distance) P-C4' energy: -25.315 flat angles C4'-P-C4' energy: -32.599 flat angles P-C4'-P energy: -26.305 tors. eta vs tors. theta energy: -49.612 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: 4 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -587.352758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.352758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.474141 (E_RNA) where: Base-Base interactions energy: -427.245 where: short stacking energy: -162.665 Base-Backbone interact. energy: -0.042 local terms energy: -160.186547 where: bonds (distance) C4'-P energy: -23.674 bonds (distance) P-C4' energy: -29.360 flat angles C4'-P-C4' energy: -33.445 flat angles P-C4'-P energy: -23.740 tors. eta vs tors. theta energy: -49.967 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -583.782278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.782278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.135886 (E_RNA) where: Base-Base interactions energy: -433.867 where: short stacking energy: -171.399 Base-Backbone interact. energy: -0.003 local terms energy: -150.265591 where: bonds (distance) C4'-P energy: -22.562 bonds (distance) P-C4' energy: -27.051 flat angles C4'-P-C4' energy: -29.378 flat angles P-C4'-P energy: -20.867 tors. eta vs tors. theta energy: -50.408 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -583.619537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.619537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.837445 (E_RNA) where: Base-Base interactions energy: -429.603 where: short stacking energy: -163.064 Base-Backbone interact. energy: -0.246 local terms energy: -153.987533 where: bonds (distance) C4'-P energy: -13.669 bonds (distance) P-C4' energy: -31.748 flat angles C4'-P-C4' energy: -30.947 flat angles P-C4'-P energy: -24.952 tors. eta vs tors. theta energy: -52.671 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -559.588051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.588051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.225402 (E_RNA) where: Base-Base interactions energy: -404.744 where: short stacking energy: -153.030 Base-Backbone interact. energy: -0.003 local terms energy: -155.679254 where: bonds (distance) C4'-P energy: -25.269 bonds (distance) P-C4' energy: -31.374 flat angles C4'-P-C4' energy: -30.712 flat angles P-C4'-P energy: -18.645 tors. eta vs tors. theta energy: -49.680 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.202 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -565.093081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.093081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.257266 (E_RNA) where: Base-Base interactions energy: -413.083 where: short stacking energy: -156.658 Base-Backbone interact. energy: -0.238 local terms energy: -151.936021 where: bonds (distance) C4'-P energy: -24.040 bonds (distance) P-C4' energy: -21.391 flat angles C4'-P-C4' energy: -31.374 flat angles P-C4'-P energy: -25.618 tors. eta vs tors. theta energy: -49.513 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -559.366973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.366973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.808653 (E_RNA) where: Base-Base interactions energy: -420.290 where: short stacking energy: -158.350 Base-Backbone interact. energy: -0.001 local terms energy: -139.518020 where: bonds (distance) C4'-P energy: -23.437 bonds (distance) P-C4' energy: -19.131 flat angles C4'-P-C4' energy: -29.976 flat angles P-C4'-P energy: -17.990 tors. eta vs tors. theta energy: -48.984 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: 8, replica: 8 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -541.304702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.304702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.592916 (E_RNA) where: Base-Base interactions energy: -402.049 where: short stacking energy: -147.759 Base-Backbone interact. energy: -0.254 local terms energy: -141.569486 where: bonds (distance) C4'-P energy: -26.330 bonds (distance) P-C4' energy: -16.229 flat angles C4'-P-C4' energy: -25.516 flat angles P-C4'-P energy: -25.538 tors. eta vs tors. theta energy: -47.956 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.280 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -530.464245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.464245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.690504 (E_RNA) where: Base-Base interactions energy: -403.610 where: short stacking energy: -146.910 Base-Backbone interact. energy: -0.012 local terms energy: -128.629566 where: bonds (distance) C4'-P energy: -17.897 bonds (distance) P-C4' energy: -23.802 flat angles C4'-P-C4' energy: -29.019 flat angles P-C4'-P energy: -12.038 tors. eta vs tors. theta energy: -45.873 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.561 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -458.799232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.799232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.496240 (E_RNA) where: Base-Base interactions energy: -333.986 where: short stacking energy: -123.457 Base-Backbone interact. energy: 6.051 local terms energy: -134.561642 where: bonds (distance) C4'-P energy: -26.665 bonds (distance) P-C4' energy: -19.624 flat angles C4'-P-C4' energy: -29.870 flat angles P-C4'-P energy: -22.224 tors. eta vs tors. theta energy: -36.178 Dist. restrs. and SS energy: 3.697 (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: 2 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -596.502582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.502582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.591294 (E_RNA) where: Base-Base interactions energy: -430.368 where: short stacking energy: -165.537 Base-Backbone interact. energy: -0.001 local terms energy: -166.222656 where: bonds (distance) C4'-P energy: -27.697 bonds (distance) P-C4' energy: -27.317 flat angles C4'-P-C4' energy: -31.400 flat angles P-C4'-P energy: -27.757 tors. eta vs tors. theta energy: -52.051 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -597.859575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.859575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.068297 (E_RNA) where: Base-Base interactions energy: -437.010 where: short stacking energy: -166.153 Base-Backbone interact. energy: -0.000 local terms energy: -161.163232 where: bonds (distance) C4'-P energy: -24.513 bonds (distance) P-C4' energy: -30.349 flat angles C4'-P-C4' energy: -34.277 flat angles P-C4'-P energy: -22.233 tors. eta vs tors. theta energy: -49.791 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.105 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -589.456943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.456943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.696530 (E_RNA) where: Base-Base interactions energy: -430.606 where: short stacking energy: -168.521 Base-Backbone interact. energy: -0.217 local terms energy: -158.874010 where: bonds (distance) C4'-P energy: -26.371 bonds (distance) P-C4' energy: -22.887 flat angles C4'-P-C4' energy: -34.723 flat angles P-C4'-P energy: -21.724 tors. eta vs tors. theta energy: -53.170 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -588.856223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.856223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.922274 (E_RNA) where: Base-Base interactions energy: -426.961 where: short stacking energy: -158.252 Base-Backbone interact. energy: -0.011 local terms energy: -161.949933 where: bonds (distance) C4'-P energy: -27.481 bonds (distance) P-C4' energy: -28.308 flat angles C4'-P-C4' energy: -30.768 flat angles P-C4'-P energy: -24.217 tors. eta vs tors. theta energy: -51.176 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -568.376281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.376281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.425806 (E_RNA) where: Base-Base interactions energy: -420.469 where: short stacking energy: -160.306 Base-Backbone interact. energy: -0.001 local terms energy: -147.955735 where: bonds (distance) C4'-P energy: -21.382 bonds (distance) P-C4' energy: -21.216 flat angles C4'-P-C4' energy: -30.237 flat angles P-C4'-P energy: -26.669 tors. eta vs tors. theta energy: -48.451 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -559.190048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.190048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.448139 (E_RNA) where: Base-Base interactions energy: -413.528 where: short stacking energy: -158.520 Base-Backbone interact. energy: -0.005 local terms energy: -145.915197 where: bonds (distance) C4'-P energy: -20.260 bonds (distance) P-C4' energy: -21.530 flat angles C4'-P-C4' energy: -32.077 flat angles P-C4'-P energy: -23.902 tors. eta vs tors. theta energy: -48.146 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -554.372710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.372710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.754634 (E_RNA) where: Base-Base interactions energy: -412.144 where: short stacking energy: -156.880 Base-Backbone interact. energy: -0.036 local terms energy: -143.471435 where: bonds (distance) C4'-P energy: -22.120 bonds (distance) P-C4' energy: -24.982 flat angles C4'-P-C4' energy: -29.883 flat angles P-C4'-P energy: -17.186 tors. eta vs tors. theta energy: -49.301 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.896 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -540.159508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.159508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.425717 (E_RNA) where: Base-Base interactions energy: -399.234 where: short stacking energy: -147.623 Base-Backbone interact. energy: -0.003 local terms energy: -141.188306 where: bonds (distance) C4'-P energy: -26.666 bonds (distance) P-C4' energy: -20.746 flat angles C4'-P-C4' energy: -27.744 flat angles P-C4'-P energy: -17.378 tors. eta vs tors. theta energy: -48.654 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -539.188762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.188762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.635568 (E_RNA) where: Base-Base interactions energy: -395.706 where: short stacking energy: -154.401 Base-Backbone interact. energy: -0.010 local terms energy: -144.310753 where: bonds (distance) C4'-P energy: -22.245 bonds (distance) P-C4' energy: -24.604 flat angles C4'-P-C4' energy: -31.695 flat angles P-C4'-P energy: -18.206 tors. eta vs tors. theta energy: -47.560 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.391 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -442.391818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.391818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.320272 (E_RNA) where: Base-Base interactions energy: -332.583 where: short stacking energy: -124.213 Base-Backbone interact. energy: 0.380 local terms energy: -114.931266 where: bonds (distance) C4'-P energy: -17.685 bonds (distance) P-C4' energy: -12.980 flat angles C4'-P-C4' energy: -28.245 flat angles P-C4'-P energy: -25.193 tors. eta vs tors. theta energy: -30.828 Dist. restrs. and SS energy: 3.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.814 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -604.175692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.175692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.344122 (E_RNA) where: Base-Base interactions energy: -440.123 where: short stacking energy: -171.281 Base-Backbone interact. energy: -0.001 local terms energy: -164.219652 where: bonds (distance) C4'-P energy: -27.162 bonds (distance) P-C4' energy: -30.442 flat angles C4'-P-C4' energy: -29.718 flat angles P-C4'-P energy: -27.496 tors. eta vs tors. theta energy: -49.402 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: 117 Temperature: 0.950000 Total energy: -594.476049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.476049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.672907 (E_RNA) where: Base-Base interactions energy: -430.874 where: short stacking energy: -166.310 Base-Backbone interact. energy: -0.003 local terms energy: -163.796270 where: bonds (distance) C4'-P energy: -25.416 bonds (distance) P-C4' energy: -31.723 flat angles C4'-P-C4' energy: -32.423 flat angles P-C4'-P energy: -24.061 tors. eta vs tors. theta energy: -50.174 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -587.293792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.293792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.400541 (E_RNA) where: Base-Base interactions energy: -428.296 where: short stacking energy: -162.081 Base-Backbone interact. energy: -0.001 local terms energy: -160.095690 where: bonds (distance) C4'-P energy: -31.895 bonds (distance) P-C4' energy: -24.423 flat angles C4'-P-C4' energy: -30.979 flat angles P-C4'-P energy: -23.843 tors. eta vs tors. theta energy: -48.956 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.991 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -565.912722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.912722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.043062 (E_RNA) where: Base-Base interactions energy: -419.961 where: short stacking energy: -162.296 Base-Backbone interact. energy: -0.001 local terms energy: -146.080908 where: bonds (distance) C4'-P energy: -21.999 bonds (distance) P-C4' energy: -18.889 flat angles C4'-P-C4' energy: -32.327 flat angles P-C4'-P energy: -25.587 tors. eta vs tors. theta energy: -47.279 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -577.748403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.748403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.795185 (E_RNA) where: Base-Base interactions energy: -428.351 where: short stacking energy: -162.203 Base-Backbone interact. energy: -0.010 local terms energy: -149.434241 where: bonds (distance) C4'-P energy: -20.390 bonds (distance) P-C4' energy: -22.092 flat angles C4'-P-C4' energy: -31.893 flat angles P-C4'-P energy: -23.856 tors. eta vs tors. theta energy: -51.204 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -556.649315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.649315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.771121 (E_RNA) where: Base-Base interactions energy: -419.351 where: short stacking energy: -155.453 Base-Backbone interact. energy: -0.003 local terms energy: -138.668423 where: bonds (distance) C4'-P energy: -15.160 bonds (distance) P-C4' energy: -27.425 flat angles C4'-P-C4' energy: -25.140 flat angles P-C4'-P energy: -22.536 tors. eta vs tors. theta energy: -48.407 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.251 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -553.498324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.498324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.154233 (E_RNA) where: Base-Base interactions energy: -397.150 where: short stacking energy: -160.543 Base-Backbone interact. energy: -0.114 local terms energy: -156.890031 where: bonds (distance) C4'-P energy: -22.518 bonds (distance) P-C4' energy: -28.872 flat angles C4'-P-C4' energy: -36.195 flat angles P-C4'-P energy: -17.660 tors. eta vs tors. theta energy: -51.646 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -548.134563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.134563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.779045 (E_RNA) where: Base-Base interactions energy: -414.177 where: short stacking energy: -163.102 Base-Backbone interact. energy: 1.438 local terms energy: -136.180221 where: bonds (distance) C4'-P energy: -16.447 bonds (distance) P-C4' energy: -23.138 flat angles C4'-P-C4' energy: -28.462 flat angles P-C4'-P energy: -18.141 tors. eta vs tors. theta energy: -49.991 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.140 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -526.418203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.418203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.578264 (E_RNA) where: Base-Base interactions energy: -406.512 where: short stacking energy: -151.495 Base-Backbone interact. energy: -0.012 local terms energy: -120.054129 where: bonds (distance) C4'-P energy: -13.990 bonds (distance) P-C4' energy: -17.406 flat angles C4'-P-C4' energy: -27.271 flat angles P-C4'-P energy: -15.064 tors. eta vs tors. theta energy: -46.324 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -444.306034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.306034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.698663 (E_RNA) where: Base-Base interactions energy: -325.038 where: short stacking energy: -121.638 Base-Backbone interact. energy: -0.173 local terms energy: -123.487383 where: bonds (distance) C4'-P energy: -21.824 bonds (distance) P-C4' energy: -23.132 flat angles C4'-P-C4' energy: -21.793 flat angles P-C4'-P energy: -19.351 tors. eta vs tors. theta energy: -37.387 Dist. restrs. and SS energy: 4.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -602.965030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.965030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.162256 (E_RNA) where: Base-Base interactions energy: -434.625 where: short stacking energy: -168.862 Base-Backbone interact. energy: -0.001 local terms energy: -168.535868 where: bonds (distance) C4'-P energy: -24.940 bonds (distance) P-C4' energy: -32.164 flat angles C4'-P-C4' energy: -34.701 flat angles P-C4'-P energy: -25.086 tors. eta vs tors. theta energy: -51.646 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -589.691287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.691287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.318346 (E_RNA) where: Base-Base interactions energy: -422.942 where: short stacking energy: -159.308 Base-Backbone interact. energy: -0.000 local terms energy: -167.375798 where: bonds (distance) C4'-P energy: -28.311 bonds (distance) P-C4' energy: -25.525 flat angles C4'-P-C4' energy: -35.910 flat angles P-C4'-P energy: -26.854 tors. eta vs tors. theta energy: -50.775 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -580.266817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.266817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.593528 (E_RNA) where: Base-Base interactions energy: -420.001 where: short stacking energy: -157.565 Base-Backbone interact. energy: -0.002 local terms energy: -160.590886 where: bonds (distance) C4'-P energy: -26.777 bonds (distance) P-C4' energy: -28.405 flat angles C4'-P-C4' energy: -33.470 flat angles P-C4'-P energy: -21.858 tors. eta vs tors. theta energy: -50.081 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -580.406209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.406209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.499690 (E_RNA) where: Base-Base interactions energy: -421.201 where: short stacking energy: -153.792 Base-Backbone interact. energy: -0.000 local terms energy: -159.298659 where: bonds (distance) C4'-P energy: -28.710 bonds (distance) P-C4' energy: -27.548 flat angles C4'-P-C4' energy: -32.669 flat angles P-C4'-P energy: -22.423 tors. eta vs tors. theta energy: -47.948 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -572.140837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.140837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.472943 (E_RNA) where: Base-Base interactions energy: -422.297 where: short stacking energy: -163.578 Base-Backbone interact. energy: -0.004 local terms energy: -152.236991 where: bonds (distance) C4'-P energy: -23.301 bonds (distance) P-C4' energy: -26.670 flat angles C4'-P-C4' energy: -29.683 flat angles P-C4'-P energy: -21.603 tors. eta vs tors. theta energy: -50.980 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.065 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -573.386646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.386646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.658959 (E_RNA) where: Base-Base interactions energy: -424.326 where: short stacking energy: -164.447 Base-Backbone interact. energy: -0.001 local terms energy: -149.331398 where: bonds (distance) C4'-P energy: -20.609 bonds (distance) P-C4' energy: -19.806 flat angles C4'-P-C4' energy: -33.724 flat angles P-C4'-P energy: -24.626 tors. eta vs tors. theta energy: -50.566 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -551.819795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.819795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.498750 (E_RNA) where: Base-Base interactions energy: -397.995 where: short stacking energy: -151.052 Base-Backbone interact. energy: -0.157 local terms energy: -154.723547 where: bonds (distance) C4'-P energy: -24.936 bonds (distance) P-C4' energy: -29.616 flat angles C4'-P-C4' energy: -31.458 flat angles P-C4'-P energy: -21.690 tors. eta vs tors. theta energy: -47.023 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.377 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -542.416946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.416946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.899196 (E_RNA) where: Base-Base interactions energy: -397.235 where: short stacking energy: -145.007 Base-Backbone interact. energy: -0.001 local terms energy: -145.663287 where: bonds (distance) C4'-P energy: -23.531 bonds (distance) P-C4' energy: -25.767 flat angles C4'-P-C4' energy: -25.360 flat angles P-C4'-P energy: -21.320 tors. eta vs tors. theta energy: -49.686 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -530.149192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.149192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.546162 (E_RNA) where: Base-Base interactions energy: -407.399 where: short stacking energy: -150.500 Base-Backbone interact. energy: -0.003 local terms energy: -124.949647 where: bonds (distance) C4'-P energy: -12.941 bonds (distance) P-C4' energy: -16.809 flat angles C4'-P-C4' energy: -25.597 flat angles P-C4'-P energy: -21.047 tors. eta vs tors. theta energy: -48.555 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.805 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -442.935059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.935059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.478326 (E_RNA) where: Base-Base interactions energy: -320.208 where: short stacking energy: -115.252 Base-Backbone interact. energy: -1.957 local terms energy: -130.312615 where: bonds (distance) C4'-P energy: -25.640 bonds (distance) P-C4' energy: -30.594 flat angles C4'-P-C4' energy: -21.269 flat angles P-C4'-P energy: -14.721 tors. eta vs tors. theta energy: -38.087 Dist. restrs. and SS energy: 9.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -601.843903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.843903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.045211 (E_RNA) where: Base-Base interactions energy: -435.709 where: short stacking energy: -162.558 Base-Backbone interact. energy: -0.001 local terms energy: -166.335397 where: bonds (distance) C4'-P energy: -28.645 bonds (distance) P-C4' energy: -26.810 flat angles C4'-P-C4' energy: -34.643 flat angles P-C4'-P energy: -25.327 tors. eta vs tors. theta energy: -50.911 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -599.319980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.319980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.631425 (E_RNA) where: Base-Base interactions energy: -441.455 where: short stacking energy: -169.397 Base-Backbone interact. energy: -0.001 local terms energy: -158.175322 where: bonds (distance) C4'-P energy: -24.864 bonds (distance) P-C4' energy: -26.078 flat angles C4'-P-C4' energy: -32.491 flat angles P-C4'-P energy: -26.616 tors. eta vs tors. theta energy: -48.126 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -576.819081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.819081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.043675 (E_RNA) where: Base-Base interactions energy: -426.702 where: short stacking energy: -162.912 Base-Backbone interact. energy: -0.002 local terms energy: -150.339414 where: bonds (distance) C4'-P energy: -28.903 bonds (distance) P-C4' energy: -25.331 flat angles C4'-P-C4' energy: -22.657 flat angles P-C4'-P energy: -24.080 tors. eta vs tors. theta energy: -49.367 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -576.163621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.163621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.238774 (E_RNA) where: Base-Base interactions energy: -422.989 where: short stacking energy: -164.439 Base-Backbone interact. energy: -0.003 local terms energy: -153.722710 where: bonds (distance) C4'-P energy: -20.801 bonds (distance) P-C4' energy: -24.976 flat angles C4'-P-C4' energy: -32.860 flat angles P-C4'-P energy: -23.929 tors. eta vs tors. theta energy: -51.158 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.476 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -570.473797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.473797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.681779 (E_RNA) where: Base-Base interactions energy: -421.958 where: short stacking energy: -162.045 Base-Backbone interact. energy: -0.002 local terms energy: -148.721806 where: bonds (distance) C4'-P energy: -23.386 bonds (distance) P-C4' energy: -27.271 flat angles C4'-P-C4' energy: -25.495 flat angles P-C4'-P energy: -22.486 tors. eta vs tors. theta energy: -50.083 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: 6 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -561.179981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.179981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.493653 (E_RNA) where: Base-Base interactions energy: -416.477 where: short stacking energy: -159.061 Base-Backbone interact. energy: -0.002 local terms energy: -145.289980 where: bonds (distance) C4'-P energy: -25.727 bonds (distance) P-C4' energy: -19.571 flat angles C4'-P-C4' energy: -32.013 flat angles P-C4'-P energy: -17.741 tors. eta vs tors. theta energy: -50.238 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.276 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -561.181468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.181468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.691500 (E_RNA) where: Base-Base interactions energy: -409.537 where: short stacking energy: -157.795 Base-Backbone interact. energy: 0.446 local terms energy: -152.600546 where: bonds (distance) C4'-P energy: -27.886 bonds (distance) P-C4' energy: -24.853 flat angles C4'-P-C4' energy: -33.753 flat angles P-C4'-P energy: -17.275 tors. eta vs tors. theta energy: -48.833 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: 7 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -544.549081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.549081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.483454 (E_RNA) where: Base-Base interactions energy: -402.918 where: short stacking energy: -152.978 Base-Backbone interact. energy: -0.021 local terms energy: -142.544809 where: bonds (distance) C4'-P energy: -23.137 bonds (distance) P-C4' energy: -23.120 flat angles C4'-P-C4' energy: -26.587 flat angles P-C4'-P energy: -21.999 tors. eta vs tors. theta energy: -47.702 Dist. restrs. and SS energy: 0.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -543.341947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.341947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.613107 (E_RNA) where: Base-Base interactions energy: -404.429 where: short stacking energy: -153.627 Base-Backbone interact. energy: -0.001 local terms energy: -141.657073 where: bonds (distance) C4'-P energy: -20.741 bonds (distance) P-C4' energy: -25.965 flat angles C4'-P-C4' energy: -31.928 flat angles P-C4'-P energy: -14.892 tors. eta vs tors. theta energy: -48.130 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.474 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -470.680415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.680415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.822718 (E_RNA) where: Base-Base interactions energy: -353.661 where: short stacking energy: -126.812 Base-Backbone interact. energy: 0.462 local terms energy: -119.623444 where: bonds (distance) C4'-P energy: -21.251 bonds (distance) P-C4' energy: -20.878 flat angles C4'-P-C4' energy: -24.553 flat angles P-C4'-P energy: -15.686 tors. eta vs tors. theta energy: -37.255 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: 1, replica: 1 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -600.262073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.262073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.457723 (E_RNA) where: Base-Base interactions energy: -422.650 where: short stacking energy: -162.413 Base-Backbone interact. energy: -0.124 local terms energy: -177.777612 where: bonds (distance) C4'-P energy: -30.084 bonds (distance) P-C4' energy: -33.842 flat angles C4'-P-C4' energy: -34.520 flat angles P-C4'-P energy: -27.261 tors. eta vs tors. theta energy: -52.071 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.093 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -593.648558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.648558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.693038 (E_RNA) where: Base-Base interactions energy: -435.054 where: short stacking energy: -166.073 Base-Backbone interact. energy: -0.002 local terms energy: -158.636487 where: bonds (distance) C4'-P energy: -26.771 bonds (distance) P-C4' energy: -31.961 flat angles C4'-P-C4' energy: -27.705 flat angles P-C4'-P energy: -20.923 tors. eta vs tors. theta energy: -51.276 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -585.227302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.227302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.553777 (E_RNA) where: Base-Base interactions energy: -425.030 where: short stacking energy: -162.612 Base-Backbone interact. energy: -0.001 local terms energy: -160.522400 where: bonds (distance) C4'-P energy: -29.414 bonds (distance) P-C4' energy: -31.538 flat angles C4'-P-C4' energy: -28.430 flat angles P-C4'-P energy: -20.931 tors. eta vs tors. theta energy: -50.209 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -579.826972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.826972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.601841 (E_RNA) where: Base-Base interactions energy: -420.738 where: short stacking energy: -161.209 Base-Backbone interact. energy: -0.001 local terms energy: -159.863069 where: bonds (distance) C4'-P energy: -26.562 bonds (distance) P-C4' energy: -28.266 flat angles C4'-P-C4' energy: -29.319 flat angles P-C4'-P energy: -25.149 tors. eta vs tors. theta energy: -50.567 Dist. restrs. and SS energy: 0.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -560.437595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.437595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.468021 (E_RNA) where: Base-Base interactions energy: -416.314 where: short stacking energy: -153.645 Base-Backbone interact. energy: -0.001 local terms energy: -144.332779 where: bonds (distance) C4'-P energy: -20.410 bonds (distance) P-C4' energy: -18.381 flat angles C4'-P-C4' energy: -31.759 flat angles P-C4'-P energy: -24.915 tors. eta vs tors. theta energy: -48.868 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.179 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -562.652684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.652684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.212359 (E_RNA) where: Base-Base interactions energy: -399.365 where: short stacking energy: -150.483 Base-Backbone interact. energy: -0.239 local terms energy: -163.608954 where: bonds (distance) C4'-P energy: -31.252 bonds (distance) P-C4' energy: -34.464 flat angles C4'-P-C4' energy: -27.122 flat angles P-C4'-P energy: -21.964 tors. eta vs tors. theta energy: -48.808 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -546.406967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.406967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.805464 (E_RNA) where: Base-Base interactions energy: -400.049 where: short stacking energy: -149.736 Base-Backbone interact. energy: -0.047 local terms energy: -146.709777 where: bonds (distance) C4'-P energy: -27.709 bonds (distance) P-C4' energy: -24.939 flat angles C4'-P-C4' energy: -26.079 flat angles P-C4'-P energy: -21.627 tors. eta vs tors. theta energy: -46.356 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -555.078161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.078161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.387758 (E_RNA) where: Base-Base interactions energy: -404.945 where: short stacking energy: -148.251 Base-Backbone interact. energy: -0.298 local terms energy: -150.145110 where: bonds (distance) C4'-P energy: -25.841 bonds (distance) P-C4' energy: -24.795 flat angles C4'-P-C4' energy: -30.025 flat angles P-C4'-P energy: -22.617 tors. eta vs tors. theta energy: -46.868 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: 5 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -530.599174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.599174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.015683 (E_RNA) where: Base-Base interactions energy: -404.334 where: short stacking energy: -152.455 Base-Backbone interact. energy: -0.001 local terms energy: -127.952831 where: bonds (distance) C4'-P energy: -15.459 bonds (distance) P-C4' energy: -14.875 flat angles C4'-P-C4' energy: -30.125 flat angles P-C4'-P energy: -22.210 tors. eta vs tors. theta energy: -45.283 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.272 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -467.606025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.606025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.914588 (E_RNA) where: Base-Base interactions energy: -353.175 where: short stacking energy: -125.245 Base-Backbone interact. energy: -0.089 local terms energy: -115.650401 where: bonds (distance) C4'-P energy: -17.368 bonds (distance) P-C4' energy: -25.560 flat angles C4'-P-C4' energy: -25.908 flat angles P-C4'-P energy: -11.557 tors. eta vs tors. theta energy: -35.257 Dist. restrs. and SS energy: 1.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -603.374628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.374628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.777418 (E_RNA) where: Base-Base interactions energy: -437.276 where: short stacking energy: -169.363 Base-Backbone interact. energy: -0.007 local terms energy: -166.494514 where: bonds (distance) C4'-P energy: -30.180 bonds (distance) P-C4' energy: -29.445 flat angles C4'-P-C4' energy: -33.979 flat angles P-C4'-P energy: -23.048 tors. eta vs tors. theta energy: -49.843 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -587.209208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.209208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.281764 (E_RNA) where: Base-Base interactions energy: -421.541 where: short stacking energy: -164.077 Base-Backbone interact. energy: -0.005 local terms energy: -165.735876 where: bonds (distance) C4'-P energy: -28.677 bonds (distance) P-C4' energy: -31.961 flat angles C4'-P-C4' energy: -28.969 flat angles P-C4'-P energy: -27.285 tors. eta vs tors. theta energy: -48.843 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -579.664497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.664497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.787522 (E_RNA) where: Base-Base interactions energy: -424.814 where: short stacking energy: -161.910 Base-Backbone interact. energy: -0.007 local terms energy: -154.966503 where: bonds (distance) C4'-P energy: -24.843 bonds (distance) P-C4' energy: -25.490 flat angles C4'-P-C4' energy: -31.068 flat angles P-C4'-P energy: -23.591 tors. eta vs tors. theta energy: -49.975 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -578.426536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.426536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.471323 (E_RNA) where: Base-Base interactions energy: -426.112 where: short stacking energy: -158.981 Base-Backbone interact. energy: -0.001 local terms energy: -152.358790 where: bonds (distance) C4'-P energy: -22.033 bonds (distance) P-C4' energy: -24.926 flat angles C4'-P-C4' energy: -32.970 flat angles P-C4'-P energy: -22.331 tors. eta vs tors. theta energy: -50.098 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -568.814738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.814738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.007103 (E_RNA) where: Base-Base interactions energy: -418.455 where: short stacking energy: -162.769 Base-Backbone interact. energy: -0.001 local terms energy: -152.798901 where: bonds (distance) C4'-P energy: -30.759 bonds (distance) P-C4' energy: -22.336 flat angles C4'-P-C4' energy: -27.962 flat angles P-C4'-P energy: -20.345 tors. eta vs tors. theta energy: -51.396 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.248 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -560.342483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.342483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.658626 (E_RNA) where: Base-Base interactions energy: -413.628 where: short stacking energy: -155.866 Base-Backbone interact. energy: -0.001 local terms energy: -147.429183 where: bonds (distance) C4'-P energy: -24.932 bonds (distance) P-C4' energy: -24.817 flat angles C4'-P-C4' energy: -28.395 flat angles P-C4'-P energy: -17.971 tors. eta vs tors. theta energy: -51.315 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.399 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -556.926755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.926755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.581793 (E_RNA) where: Base-Base interactions energy: -419.073 where: short stacking energy: -155.538 Base-Backbone interact. energy: -0.005 local terms energy: -138.504083 where: bonds (distance) C4'-P energy: -16.634 bonds (distance) P-C4' energy: -25.144 flat angles C4'-P-C4' energy: -26.212 flat angles P-C4'-P energy: -20.879 tors. eta vs tors. theta energy: -49.636 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: 8, replica: 3 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -548.304890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.304890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.510528 (E_RNA) where: Base-Base interactions energy: -398.528 where: short stacking energy: -145.063 Base-Backbone interact. energy: 0.778 local terms energy: -150.760617 where: bonds (distance) C4'-P energy: -21.581 bonds (distance) P-C4' energy: -24.971 flat angles C4'-P-C4' energy: -30.991 flat angles P-C4'-P energy: -23.036 tors. eta vs tors. theta energy: -50.181 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -545.193456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.193456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.495355 (E_RNA) where: Base-Base interactions energy: -403.300 where: short stacking energy: -154.299 Base-Backbone interact. energy: -0.218 local terms energy: -142.515834 where: bonds (distance) C4'-P energy: -24.060 bonds (distance) P-C4' energy: -24.500 flat angles C4'-P-C4' energy: -28.194 flat angles P-C4'-P energy: -18.474 tors. eta vs tors. theta energy: -47.287 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.539 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -456.953276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.953276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.737111 (E_RNA) where: Base-Base interactions energy: -335.227 where: short stacking energy: -122.785 Base-Backbone interact. energy: -0.136 local terms energy: -123.374139 where: bonds (distance) C4'-P energy: -25.453 bonds (distance) P-C4' energy: -14.581 flat angles C4'-P-C4' energy: -23.642 flat angles P-C4'-P energy: -22.724 tors. eta vs tors. theta energy: -36.974 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: 1, replica: 1 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -601.089682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.089682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.500288 (E_RNA) where: Base-Base interactions energy: -435.912 where: short stacking energy: -166.240 Base-Backbone interact. energy: -0.001 local terms energy: -165.587107 where: bonds (distance) C4'-P energy: -24.308 bonds (distance) P-C4' energy: -29.763 flat angles C4'-P-C4' energy: -33.973 flat angles P-C4'-P energy: -26.173 tors. eta vs tors. theta energy: -51.370 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -585.013892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.013892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.288548 (E_RNA) where: Base-Base interactions energy: -430.043 where: short stacking energy: -163.936 Base-Backbone interact. energy: 0.830 local terms energy: -156.075281 where: bonds (distance) C4'-P energy: -20.204 bonds (distance) P-C4' energy: -30.547 flat angles C4'-P-C4' energy: -32.203 flat angles P-C4'-P energy: -23.600 tors. eta vs tors. theta energy: -49.521 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -579.441340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.441340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.617402 (E_RNA) where: Base-Base interactions energy: -422.109 where: short stacking energy: -158.739 Base-Backbone interact. energy: -0.005 local terms energy: -157.503901 where: bonds (distance) C4'-P energy: -25.325 bonds (distance) P-C4' energy: -29.085 flat angles C4'-P-C4' energy: -30.979 flat angles P-C4'-P energy: -23.946 tors. eta vs tors. theta energy: -48.170 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: 2 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -575.494671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.494671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.635587 (E_RNA) where: Base-Base interactions energy: -409.782 where: short stacking energy: -155.280 Base-Backbone interact. energy: -0.000 local terms energy: -165.853561 where: bonds (distance) C4'-P energy: -25.543 bonds (distance) P-C4' energy: -32.521 flat angles C4'-P-C4' energy: -32.926 flat angles P-C4'-P energy: -24.863 tors. eta vs tors. theta energy: -50.001 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -563.145079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.145079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.553708 (E_RNA) where: Base-Base interactions energy: -415.932 where: short stacking energy: -157.145 Base-Backbone interact. energy: -0.001 local terms energy: -148.791136 where: bonds (distance) C4'-P energy: -20.115 bonds (distance) P-C4' energy: -31.433 flat angles C4'-P-C4' energy: -29.083 flat angles P-C4'-P energy: -18.940 tors. eta vs tors. theta energy: -49.220 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.170 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -561.833352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.833352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.078444 (E_RNA) where: Base-Base interactions energy: -411.619 where: short stacking energy: -160.216 Base-Backbone interact. energy: -0.001 local terms energy: -150.457902 where: bonds (distance) C4'-P energy: -23.008 bonds (distance) P-C4' energy: -28.601 flat angles C4'-P-C4' energy: -31.348 flat angles P-C4'-P energy: -17.979 tors. eta vs tors. theta energy: -49.522 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -556.882343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.882343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.048542 (E_RNA) where: Base-Base interactions energy: -421.121 where: short stacking energy: -158.922 Base-Backbone interact. energy: -0.003 local terms energy: -135.924643 where: bonds (distance) C4'-P energy: -24.042 bonds (distance) P-C4' energy: -20.570 flat angles C4'-P-C4' energy: -25.170 flat angles P-C4'-P energy: -17.293 tors. eta vs tors. theta energy: -48.850 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -552.452751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.452751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.036317 (E_RNA) where: Base-Base interactions energy: -401.710 where: short stacking energy: -151.638 Base-Backbone interact. energy: -0.000 local terms energy: -151.326278 where: bonds (distance) C4'-P energy: -21.545 bonds (distance) P-C4' energy: -28.902 flat angles C4'-P-C4' energy: -31.040 flat angles P-C4'-P energy: -23.837 tors. eta vs tors. theta energy: -46.002 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: 9, replica: 5 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -544.259409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.259409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.799846 (E_RNA) where: Base-Base interactions energy: -387.864 where: short stacking energy: -148.755 Base-Backbone interact. energy: -0.001 local terms energy: -156.935027 where: bonds (distance) C4'-P energy: -26.281 bonds (distance) P-C4' energy: -25.562 flat angles C4'-P-C4' energy: -31.528 flat angles P-C4'-P energy: -22.831 tors. eta vs tors. theta energy: -50.732 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: 122 Temperature: 1.350000 Total energy: -449.287034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.287034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.897526 (E_RNA) where: Base-Base interactions energy: -343.961 where: short stacking energy: -123.443 Base-Backbone interact. energy: -0.629 local terms energy: -110.307329 where: bonds (distance) C4'-P energy: -22.567 bonds (distance) P-C4' energy: -19.539 flat angles C4'-P-C4' energy: -21.027 flat angles P-C4'-P energy: -13.079 tors. eta vs tors. theta energy: -34.096 Dist. restrs. and SS energy: 5.610 (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: 123 Temperature: 0.900000 Total energy: -594.850686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.850686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.076428 (E_RNA) where: Base-Base interactions energy: -427.136 where: short stacking energy: -162.783 Base-Backbone interact. energy: -0.001 local terms energy: -167.938846 where: bonds (distance) C4'-P energy: -28.679 bonds (distance) P-C4' energy: -34.354 flat angles C4'-P-C4' energy: -28.710 flat angles P-C4'-P energy: -26.752 tors. eta vs tors. theta energy: -49.444 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: 10 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -588.040977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.040977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.158323 (E_RNA) where: Base-Base interactions energy: -424.405 where: short stacking energy: -158.594 Base-Backbone interact. energy: -0.013 local terms energy: -164.089131 where: bonds (distance) C4'-P energy: -27.358 bonds (distance) P-C4' energy: -30.511 flat angles C4'-P-C4' energy: -34.312 flat angles P-C4'-P energy: -21.554 tors. eta vs tors. theta energy: -50.353 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.349 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -584.419275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.419275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.595163 (E_RNA) where: Base-Base interactions energy: -423.159 where: short stacking energy: -160.784 Base-Backbone interact. energy: -0.002 local terms energy: -161.433885 where: bonds (distance) C4'-P energy: -24.534 bonds (distance) P-C4' energy: -31.006 flat angles C4'-P-C4' energy: -32.999 flat angles P-C4'-P energy: -23.178 tors. eta vs tors. theta energy: -49.717 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: 2 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -577.481469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.481469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.595050 (E_RNA) where: Base-Base interactions energy: -424.997 where: short stacking energy: -158.815 Base-Backbone interact. energy: -0.001 local terms energy: -152.596977 where: bonds (distance) C4'-P energy: -25.816 bonds (distance) P-C4' energy: -27.540 flat angles C4'-P-C4' energy: -29.233 flat angles P-C4'-P energy: -21.842 tors. eta vs tors. theta energy: -48.165 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -571.648264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.648264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.951366 (E_RNA) where: Base-Base interactions energy: -420.114 where: short stacking energy: -154.159 Base-Backbone interact. energy: -0.015 local terms energy: -151.822509 where: bonds (distance) C4'-P energy: -19.615 bonds (distance) P-C4' energy: -30.643 flat angles C4'-P-C4' energy: -33.377 flat angles P-C4'-P energy: -20.840 tors. eta vs tors. theta energy: -47.347 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -564.304509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.304509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.535869 (E_RNA) where: Base-Base interactions energy: -409.871 where: short stacking energy: -155.047 Base-Backbone interact. energy: -0.133 local terms energy: -154.532199 where: bonds (distance) C4'-P energy: -27.612 bonds (distance) P-C4' energy: -25.362 flat angles C4'-P-C4' energy: -31.255 flat angles P-C4'-P energy: -20.790 tors. eta vs tors. theta energy: -49.514 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: 7, replica: 7 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -551.362790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.362790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.943221 (E_RNA) where: Base-Base interactions energy: -407.748 where: short stacking energy: -153.132 Base-Backbone interact. energy: -0.001 local terms energy: -144.193951 where: bonds (distance) C4'-P energy: -20.913 bonds (distance) P-C4' energy: -25.214 flat angles C4'-P-C4' energy: -25.482 flat angles P-C4'-P energy: -24.935 tors. eta vs tors. theta energy: -47.650 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -554.450670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.450670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.608023 (E_RNA) where: Base-Base interactions energy: -406.488 where: short stacking energy: -154.070 Base-Backbone interact. energy: -0.001 local terms energy: -148.118608 where: bonds (distance) C4'-P energy: -24.823 bonds (distance) P-C4' energy: -23.043 flat angles C4'-P-C4' energy: -30.338 flat angles P-C4'-P energy: -20.822 tors. eta vs tors. theta energy: -49.092 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -539.950986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.950986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.156886 (E_RNA) where: Base-Base interactions energy: -408.813 where: short stacking energy: -156.783 Base-Backbone interact. energy: -0.003 local terms energy: -131.340878 where: bonds (distance) C4'-P energy: -19.410 bonds (distance) P-C4' energy: -11.789 flat angles C4'-P-C4' energy: -31.415 flat angles P-C4'-P energy: -20.727 tors. eta vs tors. theta energy: -48.000 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -468.927587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.927587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.370072 (E_RNA) where: Base-Base interactions energy: -336.102 where: short stacking energy: -118.096 Base-Backbone interact. energy: -0.075 local terms energy: -134.193022 where: bonds (distance) C4'-P energy: -22.925 bonds (distance) P-C4' energy: -28.089 flat angles C4'-P-C4' energy: -26.278 flat angles P-C4'-P energy: -18.041 tors. eta vs tors. theta energy: -38.860 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: 1, replica: 1 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -602.637475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.637475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.070837 (E_RNA) where: Base-Base interactions energy: -432.227 where: short stacking energy: -167.214 Base-Backbone interact. energy: -0.001 local terms energy: -170.843679 where: bonds (distance) C4'-P energy: -30.056 bonds (distance) P-C4' energy: -27.915 flat angles C4'-P-C4' energy: -36.076 flat angles P-C4'-P energy: -25.459 tors. eta vs tors. theta energy: -51.338 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -584.052385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.052385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.398256 (E_RNA) where: Base-Base interactions energy: -424.583 where: short stacking energy: -158.180 Base-Backbone interact. energy: -0.002 local terms energy: -160.177586 where: bonds (distance) C4'-P energy: -21.793 bonds (distance) P-C4' energy: -30.704 flat angles C4'-P-C4' energy: -30.473 flat angles P-C4'-P energy: -27.168 tors. eta vs tors. theta energy: -50.039 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.364 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -578.211290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.211290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.328584 (E_RNA) where: Base-Base interactions energy: -426.952 where: short stacking energy: -161.446 Base-Backbone interact. energy: -0.042 local terms energy: -151.701559 where: bonds (distance) C4'-P energy: -20.603 bonds (distance) P-C4' energy: -25.960 flat angles C4'-P-C4' energy: -30.921 flat angles P-C4'-P energy: -23.729 tors. eta vs tors. theta energy: -50.488 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.367 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -573.073904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.073904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.440953 (E_RNA) where: Base-Base interactions energy: -428.177 where: short stacking energy: -158.744 Base-Backbone interact. energy: -0.008 local terms energy: -145.256124 where: bonds (distance) C4'-P energy: -16.448 bonds (distance) P-C4' energy: -29.215 flat angles C4'-P-C4' energy: -27.925 flat angles P-C4'-P energy: -22.020 tors. eta vs tors. theta energy: -49.648 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -575.585011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.585011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.849311 (E_RNA) where: Base-Base interactions energy: -422.382 where: short stacking energy: -160.037 Base-Backbone interact. energy: -0.289 local terms energy: -153.178114 where: bonds (distance) C4'-P energy: -23.947 bonds (distance) P-C4' energy: -25.307 flat angles C4'-P-C4' energy: -31.981 flat angles P-C4'-P energy: -23.846 tors. eta vs tors. theta energy: -48.098 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: 124 Temperature: 1.150000 Total energy: -560.755510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.755510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.988926 (E_RNA) where: Base-Base interactions energy: -413.420 where: short stacking energy: -152.106 Base-Backbone interact. energy: -0.007 local terms energy: -147.561191 where: bonds (distance) C4'-P energy: -20.458 bonds (distance) P-C4' energy: -27.778 flat angles C4'-P-C4' energy: -31.983 flat angles P-C4'-P energy: -19.737 tors. eta vs tors. theta energy: -47.606 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: 5 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -556.472338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.472338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.823256 (E_RNA) where: Base-Base interactions energy: -403.532 where: short stacking energy: -152.360 Base-Backbone interact. energy: -0.001 local terms energy: -153.290550 where: bonds (distance) C4'-P energy: -24.373 bonds (distance) P-C4' energy: -27.808 flat angles C4'-P-C4' energy: -29.464 flat angles P-C4'-P energy: -23.639 tors. eta vs tors. theta energy: -48.007 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -540.664283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.664283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.131805 (E_RNA) where: Base-Base interactions energy: -392.121 where: short stacking energy: -145.724 Base-Backbone interact. energy: -0.592 local terms energy: -148.418125 where: bonds (distance) C4'-P energy: -27.949 bonds (distance) P-C4' energy: -23.662 flat angles C4'-P-C4' energy: -25.834 flat angles P-C4'-P energy: -25.031 tors. eta vs tors. theta energy: -45.942 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -544.576439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.576439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.880486 (E_RNA) where: Base-Base interactions energy: -397.817 where: short stacking energy: -149.671 Base-Backbone interact. energy: 1.012 local terms energy: -148.075146 where: bonds (distance) C4'-P energy: -21.333 bonds (distance) P-C4' energy: -24.286 flat angles C4'-P-C4' energy: -31.330 flat angles P-C4'-P energy: -21.528 tors. eta vs tors. theta energy: -49.598 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -458.348318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.348318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.846861 (E_RNA) where: Base-Base interactions energy: -352.756 where: short stacking energy: -124.616 Base-Backbone interact. energy: 7.018 local terms energy: -116.108257 where: bonds (distance) C4'-P energy: -12.505 bonds (distance) P-C4' energy: -20.306 flat angles C4'-P-C4' energy: -29.647 flat angles P-C4'-P energy: -18.176 tors. eta vs tors. theta energy: -35.475 Dist. restrs. and SS energy: 3.499 (S_DIST_RNA) chem. 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: -597.912889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.912889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.037452 (E_RNA) where: Base-Base interactions energy: -422.705 where: short stacking energy: -164.758 Base-Backbone interact. energy: -0.000 local terms energy: -175.332001 where: bonds (distance) C4'-P energy: -32.089 bonds (distance) P-C4' energy: -31.898 flat angles C4'-P-C4' energy: -34.684 flat angles P-C4'-P energy: -25.888 tors. eta vs tors. theta energy: -50.773 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -593.576994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.576994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.624104 (E_RNA) where: Base-Base interactions energy: -433.035 where: short stacking energy: -163.971 Base-Backbone interact. energy: -0.000 local terms energy: -160.589227 where: bonds (distance) C4'-P energy: -23.471 bonds (distance) P-C4' energy: -29.461 flat angles C4'-P-C4' energy: -35.433 flat angles P-C4'-P energy: -21.996 tors. eta vs tors. theta energy: -50.227 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -587.506337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.506337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.625048 (E_RNA) where: Base-Base interactions energy: -431.859 where: short stacking energy: -164.110 Base-Backbone interact. energy: -0.157 local terms energy: -155.608791 where: bonds (distance) C4'-P energy: -23.957 bonds (distance) P-C4' energy: -28.103 flat angles C4'-P-C4' energy: -28.626 flat angles P-C4'-P energy: -25.657 tors. eta vs tors. theta energy: -49.266 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -573.471465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.471465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.760593 (E_RNA) where: Base-Base interactions energy: -418.991 where: short stacking energy: -159.983 Base-Backbone interact. energy: -0.012 local terms energy: -154.919274 where: bonds (distance) C4'-P energy: -30.688 bonds (distance) P-C4' energy: -18.975 flat angles C4'-P-C4' energy: -30.448 flat angles P-C4'-P energy: -27.754 tors. eta vs tors. theta energy: -47.054 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.162 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -571.350261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.350261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.534827 (E_RNA) where: Base-Base interactions energy: -405.023 where: short stacking energy: -147.495 Base-Backbone interact. energy: 0.238 local terms energy: -166.749462 where: bonds (distance) C4'-P energy: -32.949 bonds (distance) P-C4' energy: -32.121 flat angles C4'-P-C4' energy: -29.008 flat angles P-C4'-P energy: -24.453 tors. eta vs tors. theta energy: -48.218 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: 6, replica: 4 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -555.938921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.938921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.760581 (E_RNA) where: Base-Base interactions energy: -411.891 where: short stacking energy: -160.577 Base-Backbone interact. energy: -0.006 local terms energy: -144.863455 where: bonds (distance) C4'-P energy: -21.659 bonds (distance) P-C4' energy: -25.137 flat angles C4'-P-C4' energy: -29.722 flat angles P-C4'-P energy: -22.413 tors. eta vs tors. theta energy: -45.932 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: 7, replica: 5 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -556.000478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.000478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.128910 (E_RNA) where: Base-Base interactions energy: -405.707 where: short stacking energy: -152.090 Base-Backbone interact. energy: -0.006 local terms energy: -150.415341 where: bonds (distance) C4'-P energy: -29.285 bonds (distance) P-C4' energy: -21.142 flat angles C4'-P-C4' energy: -29.088 flat angles P-C4'-P energy: -21.516 tors. eta vs tors. theta energy: -49.384 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -554.795972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.795972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.065038 (E_RNA) where: Base-Base interactions energy: -403.087 where: short stacking energy: -153.398 Base-Backbone interact. energy: -0.022 local terms energy: -151.955832 where: bonds (distance) C4'-P energy: -23.323 bonds (distance) P-C4' energy: -30.177 flat angles C4'-P-C4' energy: -27.277 flat angles P-C4'-P energy: -24.474 tors. eta vs tors. theta energy: -46.705 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -547.273251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.273251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.420503 (E_RNA) where: Base-Base interactions energy: -407.450 where: short stacking energy: -153.271 Base-Backbone interact. energy: -0.001 local terms energy: -141.260425 where: bonds (distance) C4'-P energy: -17.907 bonds (distance) P-C4' energy: -22.695 flat angles C4'-P-C4' energy: -24.458 flat angles P-C4'-P energy: -25.948 tors. eta vs tors. theta energy: -50.253 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.291 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -432.531045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.531045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.420448 (E_RNA) where: Base-Base interactions energy: -321.621 where: short stacking energy: -109.759 Base-Backbone interact. energy: -0.400 local terms energy: -111.399395 where: bonds (distance) C4'-P energy: -22.048 bonds (distance) P-C4' energy: -19.713 flat angles C4'-P-C4' energy: -24.669 flat angles P-C4'-P energy: -14.290 tors. eta vs tors. theta energy: -30.680 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: 1, replica: 8 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -595.067901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.067901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.135039 (E_RNA) where: Base-Base interactions energy: -428.795 where: short stacking energy: -160.317 Base-Backbone interact. energy: -0.004 local terms energy: -166.336867 where: bonds (distance) C4'-P energy: -30.248 bonds (distance) P-C4' energy: -26.891 flat angles C4'-P-C4' energy: -34.395 flat angles P-C4'-P energy: -23.280 tors. eta vs tors. theta energy: -51.523 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -593.329556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.329556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.682052 (E_RNA) where: Base-Base interactions energy: -422.974 where: short stacking energy: -161.957 Base-Backbone interact. energy: -0.003 local terms energy: -170.704895 where: bonds (distance) C4'-P energy: -26.310 bonds (distance) P-C4' energy: -34.826 flat angles C4'-P-C4' energy: -34.195 flat angles P-C4'-P energy: -23.950 tors. eta vs tors. theta energy: -51.423 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -583.512216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.512216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.647595 (E_RNA) where: Base-Base interactions energy: -418.786 where: short stacking energy: -162.802 Base-Backbone interact. energy: -0.128 local terms energy: -164.732622 where: bonds (distance) C4'-P energy: -28.511 bonds (distance) P-C4' energy: -31.491 flat angles C4'-P-C4' energy: -30.064 flat angles P-C4'-P energy: -21.909 tors. eta vs tors. theta energy: -52.757 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -578.595937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.595937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.071015 (E_RNA) where: Base-Base interactions energy: -420.186 where: short stacking energy: -155.009 Base-Backbone interact. energy: 0.636 local terms energy: -159.521190 where: bonds (distance) C4'-P energy: -30.213 bonds (distance) P-C4' energy: -27.672 flat angles C4'-P-C4' energy: -31.943 flat angles P-C4'-P energy: -21.563 tors. eta vs tors. theta energy: -48.129 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -580.429950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.429950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.805975 (E_RNA) where: Base-Base interactions energy: -420.335 where: short stacking energy: -161.978 Base-Backbone interact. energy: -0.003 local terms energy: -160.468595 where: bonds (distance) C4'-P energy: -24.866 bonds (distance) P-C4' energy: -26.919 flat angles C4'-P-C4' energy: -33.842 flat angles P-C4'-P energy: -25.350 tors. eta vs tors. theta energy: -49.491 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: 6, replica: 4 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -567.983599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.983599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.501474 (E_RNA) where: Base-Base interactions energy: -408.582 where: short stacking energy: -154.466 Base-Backbone interact. energy: -0.291 local terms energy: -159.628650 where: bonds (distance) C4'-P energy: -27.014 bonds (distance) P-C4' energy: -23.240 flat angles C4'-P-C4' energy: -33.776 flat angles P-C4'-P energy: -25.374 tors. eta vs tors. theta energy: -50.226 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -558.464933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.464933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.023955 (E_RNA) where: Base-Base interactions energy: -409.642 where: short stacking energy: -157.670 Base-Backbone interact. energy: 2.621 local terms energy: -152.002982 where: bonds (distance) C4'-P energy: -20.149 bonds (distance) P-C4' energy: -27.100 flat angles C4'-P-C4' energy: -30.692 flat angles P-C4'-P energy: -25.280 tors. eta vs tors. theta energy: -48.783 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -563.161950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.161950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.347243 (E_RNA) where: Base-Base interactions energy: -419.379 where: short stacking energy: -161.489 Base-Backbone interact. energy: 0.192 local terms energy: -144.160799 where: bonds (distance) C4'-P energy: -22.384 bonds (distance) P-C4' energy: -19.503 flat angles C4'-P-C4' energy: -30.696 flat angles P-C4'-P energy: -22.456 tors. eta vs tors. theta energy: -49.121 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -542.939169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.939169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.535899 (E_RNA) where: Base-Base interactions energy: -402.346 where: short stacking energy: -149.209 Base-Backbone interact. energy: -0.290 local terms energy: -141.124344 where: bonds (distance) C4'-P energy: -20.465 bonds (distance) P-C4' energy: -22.240 flat angles C4'-P-C4' energy: -30.155 flat angles P-C4'-P energy: -18.612 tors. eta vs tors. theta energy: -49.653 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.225 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -462.762880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.762880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.821313 (E_RNA) where: Base-Base interactions energy: -340.098 where: short stacking energy: -130.140 Base-Backbone interact. energy: -0.772 local terms energy: -122.950849 where: bonds (distance) C4'-P energy: -21.691 bonds (distance) P-C4' energy: -19.501 flat angles C4'-P-C4' energy: -29.895 flat angles P-C4'-P energy: -12.156 tors. eta vs tors. theta energy: -39.707 Dist. restrs. and SS energy: 1.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -599.838307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.838307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.100620 (E_RNA) where: Base-Base interactions energy: -433.388 where: short stacking energy: -165.667 Base-Backbone interact. energy: -0.000 local terms energy: -166.712570 where: bonds (distance) C4'-P energy: -27.449 bonds (distance) P-C4' energy: -30.308 flat angles C4'-P-C4' energy: -34.583 flat angles P-C4'-P energy: -23.948 tors. eta vs tors. theta energy: -50.424 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -589.498052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.498052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.512580 (E_RNA) where: Base-Base interactions energy: -433.131 where: short stacking energy: -163.630 Base-Backbone interact. energy: -0.001 local terms energy: -156.380487 where: bonds (distance) C4'-P energy: -24.645 bonds (distance) P-C4' energy: -27.156 flat angles C4'-P-C4' energy: -29.456 flat angles P-C4'-P energy: -24.100 tors. eta vs tors. theta energy: -51.023 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: 3, replica: 1 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -599.328297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.328297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.763093 (E_RNA) where: Base-Base interactions energy: -429.324 where: short stacking energy: -163.401 Base-Backbone interact. energy: -0.001 local terms energy: -170.438258 where: bonds (distance) C4'-P energy: -22.340 bonds (distance) P-C4' energy: -34.183 flat angles C4'-P-C4' energy: -34.719 flat angles P-C4'-P energy: -27.349 tors. eta vs tors. theta energy: -51.847 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -577.195132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.195132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.238717 (E_RNA) where: Base-Base interactions energy: -420.965 where: short stacking energy: -154.444 Base-Backbone interact. energy: -0.002 local terms energy: -156.271593 where: bonds (distance) C4'-P energy: -26.927 bonds (distance) P-C4' energy: -29.261 flat angles C4'-P-C4' energy: -31.054 flat angles P-C4'-P energy: -20.727 tors. eta vs tors. theta energy: -48.303 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -567.008249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.008249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.699947 (E_RNA) where: Base-Base interactions energy: -419.273 where: short stacking energy: -158.150 Base-Backbone interact. energy: -0.002 local terms energy: -148.425292 where: bonds (distance) C4'-P energy: -23.251 bonds (distance) P-C4' energy: -23.748 flat angles C4'-P-C4' energy: -29.249 flat angles P-C4'-P energy: -23.271 tors. eta vs tors. theta energy: -48.906 Dist. restrs. and SS energy: 0.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -558.015779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.015779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.492328 (E_RNA) where: Base-Base interactions energy: -412.973 where: short stacking energy: -159.495 Base-Backbone interact. energy: -0.002 local terms energy: -145.517309 where: bonds (distance) C4'-P energy: -21.209 bonds (distance) P-C4' energy: -24.478 flat angles C4'-P-C4' energy: -31.204 flat angles P-C4'-P energy: -22.782 tors. eta vs tors. theta energy: -45.844 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -559.647024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.647024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.402549 (E_RNA) where: Base-Base interactions energy: -407.266 where: short stacking energy: -158.153 Base-Backbone interact. energy: -0.001 local terms energy: -153.135788 where: bonds (distance) C4'-P energy: -24.233 bonds (distance) P-C4' energy: -24.036 flat angles C4'-P-C4' energy: -33.176 flat angles P-C4'-P energy: -21.731 tors. eta vs tors. theta energy: -49.959 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: 8, replica: 7 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -548.602357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.602357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.781314 (E_RNA) where: Base-Base interactions energy: -413.557 where: short stacking energy: -154.462 Base-Backbone interact. energy: -0.002 local terms energy: -135.638898 where: bonds (distance) C4'-P energy: -18.656 bonds (distance) P-C4' energy: -22.552 flat angles C4'-P-C4' energy: -27.931 flat angles P-C4'-P energy: -20.557 tors. eta vs tors. theta energy: -45.942 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.416 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -557.550416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.550416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.877050 (E_RNA) where: Base-Base interactions energy: -412.452 where: short stacking energy: -148.771 Base-Backbone interact. energy: -0.006 local terms energy: -145.419264 where: bonds (distance) C4'-P energy: -17.289 bonds (distance) P-C4' energy: -23.137 flat angles C4'-P-C4' energy: -31.816 flat angles P-C4'-P energy: -22.732 tors. eta vs tors. theta energy: -50.446 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -464.843601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.843601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.248703 (E_RNA) where: Base-Base interactions energy: -349.690 where: short stacking energy: -133.821 Base-Backbone interact. energy: 2.840 local terms energy: -121.398687 where: bonds (distance) C4'-P energy: -25.986 bonds (distance) P-C4' energy: -16.815 flat angles C4'-P-C4' energy: -26.180 flat angles P-C4'-P energy: -13.368 tors. eta vs tors. theta energy: -39.050 Dist. restrs. and SS energy: 3.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -597.573669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.573669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.812390 (E_RNA) where: Base-Base interactions energy: -426.130 where: short stacking energy: -160.051 Base-Backbone interact. energy: -0.238 local terms energy: -171.444175 where: bonds (distance) C4'-P energy: -30.619 bonds (distance) P-C4' energy: -33.204 flat angles C4'-P-C4' energy: -30.527 flat angles P-C4'-P energy: -26.653 tors. eta vs tors. theta energy: -50.440 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -588.682233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.682233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.893674 (E_RNA) where: Base-Base interactions energy: -427.854 where: short stacking energy: -162.407 Base-Backbone interact. energy: -0.001 local terms energy: -161.039164 where: bonds (distance) C4'-P energy: -24.016 bonds (distance) P-C4' energy: -26.420 flat angles C4'-P-C4' energy: -33.033 flat angles P-C4'-P energy: -25.831 tors. eta vs tors. theta energy: -51.739 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: 3, replica: 1 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -589.743219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.743219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.287496 (E_RNA) where: Base-Base interactions energy: -426.934 where: short stacking energy: -171.288 Base-Backbone interact. energy: -0.004 local terms energy: -163.348944 where: bonds (distance) C4'-P energy: -26.429 bonds (distance) P-C4' energy: -29.693 flat angles C4'-P-C4' energy: -30.738 flat angles P-C4'-P energy: -27.065 tors. eta vs tors. theta energy: -49.425 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: 4, replica: 2 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -580.126280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.126280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.831899 (E_RNA) where: Base-Base interactions energy: -417.625 where: short stacking energy: -156.754 Base-Backbone interact. energy: -0.004 local terms energy: -163.202504 where: bonds (distance) C4'-P energy: -29.596 bonds (distance) P-C4' energy: -28.047 flat angles C4'-P-C4' energy: -34.096 flat angles P-C4'-P energy: -22.332 tors. eta vs tors. theta energy: -49.131 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: 5, replica: 10 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -575.665141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.665141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.794287 (E_RNA) where: Base-Base interactions energy: -414.315 where: short stacking energy: -156.944 Base-Backbone interact. energy: -0.001 local terms energy: -161.478610 where: bonds (distance) C4'-P energy: -26.083 bonds (distance) P-C4' energy: -26.317 flat angles C4'-P-C4' energy: -32.821 flat angles P-C4'-P energy: -24.752 tors. eta vs tors. theta energy: -51.506 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: 4 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -563.359410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.359410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.420910 (E_RNA) where: Base-Base interactions energy: -408.983 where: short stacking energy: -152.902 Base-Backbone interact. energy: 1.256 local terms energy: -155.694198 where: bonds (distance) C4'-P energy: -22.353 bonds (distance) P-C4' energy: -29.710 flat angles C4'-P-C4' energy: -29.574 flat angles P-C4'-P energy: -26.078 tors. eta vs tors. theta energy: -47.979 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -560.004574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.004574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.598110 (E_RNA) where: Base-Base interactions energy: -406.657 where: short stacking energy: -156.169 Base-Backbone interact. energy: -0.015 local terms energy: -153.926110 where: bonds (distance) C4'-P energy: -28.892 bonds (distance) P-C4' energy: -26.538 flat angles C4'-P-C4' energy: -28.665 flat angles P-C4'-P energy: -21.936 tors. eta vs tors. theta energy: -47.896 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -542.466904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.466904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.825537 (E_RNA) where: Base-Base interactions energy: -396.857 where: short stacking energy: -148.533 Base-Backbone interact. energy: -0.009 local terms energy: -146.163971 where: bonds (distance) C4'-P energy: -22.212 bonds (distance) P-C4' energy: -25.237 flat angles C4'-P-C4' energy: -29.521 flat angles P-C4'-P energy: -22.692 tors. eta vs tors. theta energy: -46.502 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.205 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -547.526945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.526945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.052968 (E_RNA) where: Base-Base interactions energy: -398.029 where: short stacking energy: -153.336 Base-Backbone interact. energy: -0.008 local terms energy: -150.016144 where: bonds (distance) C4'-P energy: -22.338 bonds (distance) P-C4' energy: -25.623 flat angles C4'-P-C4' energy: -29.952 flat angles P-C4'-P energy: -22.214 tors. eta vs tors. theta energy: -49.888 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -477.981700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.981700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.848750 (E_RNA) where: Base-Base interactions energy: -355.654 where: short stacking energy: -128.447 Base-Backbone interact. energy: 0.575 local terms energy: -123.770308 where: bonds (distance) C4'-P energy: -15.408 bonds (distance) P-C4' energy: -16.361 flat angles C4'-P-C4' energy: -23.257 flat angles P-C4'-P energy: -28.463 tors. eta vs tors. theta energy: -40.282 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: 1, replica: 6 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -602.032719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.032719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.219561 (E_RNA) where: Base-Base interactions energy: -439.686 where: short stacking energy: -170.533 Base-Backbone interact. energy: -0.156 local terms energy: -162.377783 where: bonds (distance) C4'-P energy: -27.431 bonds (distance) P-C4' energy: -32.101 flat angles C4'-P-C4' energy: -32.153 flat angles P-C4'-P energy: -21.723 tors. eta vs tors. theta energy: -48.969 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -593.726794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.726794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.820561 (E_RNA) where: Base-Base interactions energy: -425.953 where: short stacking energy: -164.545 Base-Backbone interact. energy: -0.002 local terms energy: -167.865094 where: bonds (distance) C4'-P energy: -30.084 bonds (distance) P-C4' energy: -27.217 flat angles C4'-P-C4' energy: -33.550 flat angles P-C4'-P energy: -26.518 tors. eta vs tors. theta energy: -50.497 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -590.354218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.354218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.765511 (E_RNA) where: Base-Base interactions energy: -427.951 where: short stacking energy: -165.059 Base-Backbone interact. energy: -0.002 local terms energy: -162.813042 where: bonds (distance) C4'-P energy: -20.053 bonds (distance) P-C4' energy: -32.864 flat angles C4'-P-C4' energy: -35.608 flat angles P-C4'-P energy: -23.327 tors. eta vs tors. theta energy: -50.961 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -582.331640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.331640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.471482 (E_RNA) where: Base-Base interactions energy: -420.451 where: short stacking energy: -163.109 Base-Backbone interact. energy: -0.008 local terms energy: -162.011839 where: bonds (distance) C4'-P energy: -31.261 bonds (distance) P-C4' energy: -23.391 flat angles C4'-P-C4' energy: -34.614 flat angles P-C4'-P energy: -23.173 tors. eta vs tors. theta energy: -49.573 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -565.263634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.263634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.530934 (E_RNA) where: Base-Base interactions energy: -416.639 where: short stacking energy: -156.586 Base-Backbone interact. energy: -0.001 local terms energy: -148.890960 where: bonds (distance) C4'-P energy: -22.895 bonds (distance) P-C4' energy: -24.308 flat angles C4'-P-C4' energy: -31.586 flat angles P-C4'-P energy: -23.078 tors. eta vs tors. theta energy: -47.024 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -558.377378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.377378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.787946 (E_RNA) where: Base-Base interactions energy: -416.541 where: short stacking energy: -154.100 Base-Backbone interact. energy: 0.146 local terms energy: -142.393616 where: bonds (distance) C4'-P energy: -20.977 bonds (distance) P-C4' energy: -16.897 flat angles C4'-P-C4' energy: -32.702 flat angles P-C4'-P energy: -22.940 tors. eta vs tors. theta energy: -48.878 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -567.443517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.443517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.510978 (E_RNA) where: Base-Base interactions energy: -418.922 where: short stacking energy: -162.545 Base-Backbone interact. energy: -0.001 local terms energy: -148.587492 where: bonds (distance) C4'-P energy: -21.519 bonds (distance) P-C4' energy: -26.174 flat angles C4'-P-C4' energy: -28.392 flat angles P-C4'-P energy: -22.510 tors. eta vs tors. theta energy: -49.991 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -550.849382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.849382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.464993 (E_RNA) where: Base-Base interactions energy: -409.701 where: short stacking energy: -156.013 Base-Backbone interact. energy: -0.001 local terms energy: -141.763355 where: bonds (distance) C4'-P energy: -19.338 bonds (distance) P-C4' energy: -19.573 flat angles C4'-P-C4' energy: -32.900 flat angles P-C4'-P energy: -23.279 tors. eta vs tors. theta energy: -46.674 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -542.559921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.559921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.286992 (E_RNA) where: Base-Base interactions energy: -400.539 where: short stacking energy: -152.997 Base-Backbone interact. energy: 0.419 local terms energy: -143.166734 where: bonds (distance) C4'-P energy: -27.402 bonds (distance) P-C4' energy: -22.537 flat angles C4'-P-C4' energy: -28.279 flat angles P-C4'-P energy: -18.516 tors. eta vs tors. theta energy: -46.432 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: 10, replica: 9 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -486.122256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.122256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.276005 (E_RNA) where: Base-Base interactions energy: -360.162 where: short stacking energy: -135.981 Base-Backbone interact. energy: -0.089 local terms energy: -127.607497 where: bonds (distance) C4'-P energy: -19.791 bonds (distance) P-C4' energy: -19.401 flat angles C4'-P-C4' energy: -28.751 flat angles P-C4'-P energy: -20.101 tors. eta vs tors. theta energy: -39.563 Dist. restrs. and SS energy: 1.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.582 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -596.620044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.620044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.699326 (E_RNA) where: Base-Base interactions energy: -433.915 where: short stacking energy: -164.886 Base-Backbone interact. energy: -0.123 local terms energy: -162.661064 where: bonds (distance) C4'-P energy: -27.968 bonds (distance) P-C4' energy: -25.438 flat angles C4'-P-C4' energy: -30.541 flat angles P-C4'-P energy: -26.842 tors. eta vs tors. theta energy: -51.872 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -595.583301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.583301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.827639 (E_RNA) where: Base-Base interactions energy: -430.814 where: short stacking energy: -163.622 Base-Backbone interact. energy: -0.002 local terms energy: -165.012186 where: bonds (distance) C4'-P energy: -27.142 bonds (distance) P-C4' energy: -28.261 flat angles C4'-P-C4' energy: -34.522 flat angles P-C4'-P energy: -22.751 tors. eta vs tors. theta energy: -52.337 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: 8 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -582.829110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.829110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.946606 (E_RNA) where: Base-Base interactions energy: -434.969 where: short stacking energy: -166.500 Base-Backbone interact. energy: -0.002 local terms energy: -147.974987 where: bonds (distance) C4'-P energy: -21.854 bonds (distance) P-C4' energy: -19.530 flat angles C4'-P-C4' energy: -30.654 flat angles P-C4'-P energy: -25.138 tors. eta vs tors. theta energy: -50.800 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -581.396051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.396051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.720636 (E_RNA) where: Base-Base interactions energy: -420.382 where: short stacking energy: -162.393 Base-Backbone interact. energy: -0.001 local terms energy: -161.337885 where: bonds (distance) C4'-P energy: -29.522 bonds (distance) P-C4' energy: -28.386 flat angles C4'-P-C4' energy: -34.707 flat angles P-C4'-P energy: -19.629 tors. eta vs tors. theta energy: -49.094 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -569.030049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.030049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.165782 (E_RNA) where: Base-Base interactions energy: -414.399 where: short stacking energy: -158.072 Base-Backbone interact. energy: -0.212 local terms energy: -154.554333 where: bonds (distance) C4'-P energy: -24.301 bonds (distance) P-C4' energy: -29.652 flat angles C4'-P-C4' energy: -29.659 flat angles P-C4'-P energy: -20.890 tors. eta vs tors. theta energy: -50.053 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -565.087407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.087407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.353334 (E_RNA) where: Base-Base interactions energy: -417.418 where: short stacking energy: -157.769 Base-Backbone interact. energy: -0.004 local terms energy: -147.931488 where: bonds (distance) C4'-P energy: -23.280 bonds (distance) P-C4' energy: -25.618 flat angles C4'-P-C4' energy: -27.563 flat angles P-C4'-P energy: -20.969 tors. eta vs tors. theta energy: -50.503 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -553.959972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.959972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.713717 (E_RNA) where: Base-Base interactions energy: -408.079 where: short stacking energy: -155.635 Base-Backbone interact. energy: -0.001 local terms energy: -146.634404 where: bonds (distance) C4'-P energy: -24.670 bonds (distance) P-C4' energy: -28.429 flat angles C4'-P-C4' energy: -27.411 flat angles P-C4'-P energy: -17.035 tors. eta vs tors. theta energy: -49.090 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: 4 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -549.181366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.181366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.702607 (E_RNA) where: Base-Base interactions energy: -402.349 where: short stacking energy: -147.092 Base-Backbone interact. energy: -0.008 local terms energy: -147.345399 where: bonds (distance) C4'-P energy: -27.702 bonds (distance) P-C4' energy: -25.812 flat angles C4'-P-C4' energy: -28.738 flat angles P-C4'-P energy: -14.491 tors. eta vs tors. theta energy: -50.602 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: 5 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -547.666423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.666423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.192001 (E_RNA) where: Base-Base interactions energy: -399.039 where: short stacking energy: -155.767 Base-Backbone interact. energy: -0.003 local terms energy: -149.149893 where: bonds (distance) C4'-P energy: -27.591 bonds (distance) P-C4' energy: -25.346 flat angles C4'-P-C4' energy: -28.657 flat angles P-C4'-P energy: -18.598 tors. eta vs tors. theta energy: -48.957 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -474.840576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.840576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.294181 (E_RNA) where: Base-Base interactions energy: -338.662 where: short stacking energy: -124.377 Base-Backbone interact. energy: 1.413 local terms energy: -142.044975 where: bonds (distance) C4'-P energy: -25.137 bonds (distance) P-C4' energy: -28.505 flat angles C4'-P-C4' energy: -26.705 flat angles P-C4'-P energy: -20.490 tors. eta vs tors. theta energy: -41.208 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: 1, replica: 1 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -600.882748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.882748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.054542 (E_RNA) where: Base-Base interactions energy: -428.469 where: short stacking energy: -163.591 Base-Backbone interact. energy: -0.001 local terms energy: -172.585244 where: bonds (distance) C4'-P energy: -33.066 bonds (distance) P-C4' energy: -27.043 flat angles C4'-P-C4' energy: -33.528 flat angles P-C4'-P energy: -27.569 tors. eta vs tors. theta energy: -51.379 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -595.390037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.390037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.508576 (E_RNA) where: Base-Base interactions energy: -429.777 where: short stacking energy: -159.566 Base-Backbone interact. energy: -0.001 local terms energy: -166.405006 where: bonds (distance) C4'-P energy: -25.448 bonds (distance) P-C4' energy: -31.915 flat angles C4'-P-C4' energy: -33.566 flat angles P-C4'-P energy: -24.594 tors. eta vs tors. theta energy: -50.883 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.674 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -591.884985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.884985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.016667 (E_RNA) where: Base-Base interactions energy: -436.066 where: short stacking energy: -165.074 Base-Backbone interact. energy: -0.001 local terms energy: -155.949671 where: bonds (distance) C4'-P energy: -25.953 bonds (distance) P-C4' energy: -26.525 flat angles C4'-P-C4' energy: -29.582 flat angles P-C4'-P energy: -24.807 tors. eta vs tors. theta energy: -49.083 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -577.571860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.571860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.952912 (E_RNA) where: Base-Base interactions energy: -419.983 where: short stacking energy: -162.777 Base-Backbone interact. energy: -0.123 local terms energy: -157.846668 where: bonds (distance) C4'-P energy: -26.322 bonds (distance) P-C4' energy: -24.419 flat angles C4'-P-C4' energy: -33.876 flat angles P-C4'-P energy: -22.119 tors. eta vs tors. theta energy: -51.111 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -573.075776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.075776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.345167 (E_RNA) where: Base-Base interactions energy: -413.779 where: short stacking energy: -156.695 Base-Backbone interact. energy: -0.007 local terms energy: -159.558965 where: bonds (distance) C4'-P energy: -28.238 bonds (distance) P-C4' energy: -30.111 flat angles C4'-P-C4' energy: -31.485 flat angles P-C4'-P energy: -20.600 tors. eta vs tors. theta energy: -49.125 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -556.069578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.069578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.262146 (E_RNA) where: Base-Base interactions energy: -408.480 where: short stacking energy: -151.855 Base-Backbone interact. energy: -0.005 local terms energy: -147.777584 where: bonds (distance) C4'-P energy: -24.096 bonds (distance) P-C4' energy: -18.723 flat angles C4'-P-C4' energy: -33.338 flat angles P-C4'-P energy: -22.336 tors. eta vs tors. theta energy: -49.284 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -552.380799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.380799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.597662 (E_RNA) where: Base-Base interactions energy: -408.484 where: short stacking energy: -154.928 Base-Backbone interact. energy: -0.002 local terms energy: -144.111319 where: bonds (distance) C4'-P energy: -19.361 bonds (distance) P-C4' energy: -25.240 flat angles C4'-P-C4' energy: -29.441 flat angles P-C4'-P energy: -21.188 tors. eta vs tors. theta energy: -48.880 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -551.371798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.371798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.450176 (E_RNA) where: Base-Base interactions energy: -404.112 where: short stacking energy: -146.411 Base-Backbone interact. energy: -0.003 local terms energy: -147.335598 where: bonds (distance) C4'-P energy: -19.149 bonds (distance) P-C4' energy: -25.734 flat angles C4'-P-C4' energy: -31.956 flat angles P-C4'-P energy: -22.502 tors. eta vs tors. theta energy: -47.994 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -540.522880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.522880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.075462 (E_RNA) where: Base-Base interactions energy: -402.903 where: short stacking energy: -146.759 Base-Backbone interact. energy: -0.001 local terms energy: -138.171630 where: bonds (distance) C4'-P energy: -24.302 bonds (distance) P-C4' energy: -29.052 flat angles C4'-P-C4' energy: -24.694 flat angles P-C4'-P energy: -15.589 tors. eta vs tors. theta energy: -44.535 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -460.630260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.630260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.120681 (E_RNA) where: Base-Base interactions energy: -335.115 where: short stacking energy: -111.174 Base-Backbone interact. energy: 1.649 local terms energy: -131.353691 where: bonds (distance) C4'-P energy: -19.475 bonds (distance) P-C4' energy: -30.145 flat angles C4'-P-C4' energy: -24.190 flat angles P-C4'-P energy: -23.721 tors. eta vs tors. theta energy: -33.822 Dist. restrs. and SS energy: 3.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.699 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -601.919496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.919496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.181699 (E_RNA) where: Base-Base interactions energy: -435.082 where: short stacking energy: -166.226 Base-Backbone interact. energy: -0.034 local terms energy: -167.066496 where: bonds (distance) C4'-P energy: -26.408 bonds (distance) P-C4' energy: -30.230 flat angles C4'-P-C4' energy: -32.723 flat angles P-C4'-P energy: -27.034 tors. eta vs tors. theta energy: -50.671 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: 8 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -590.512910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.512910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.912408 (E_RNA) where: Base-Base interactions energy: -430.873 where: short stacking energy: -161.653 Base-Backbone interact. energy: -0.001 local terms energy: -160.038357 where: bonds (distance) C4'-P energy: -26.326 bonds (distance) P-C4' energy: -29.688 flat angles C4'-P-C4' energy: -29.683 flat angles P-C4'-P energy: -24.802 tors. eta vs tors. theta energy: -49.540 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -591.983002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.983002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.258367 (E_RNA) where: Base-Base interactions energy: -431.333 where: short stacking energy: -172.466 Base-Backbone interact. energy: -0.002 local terms energy: -160.923432 where: bonds (distance) C4'-P energy: -26.492 bonds (distance) P-C4' energy: -27.422 flat angles C4'-P-C4' energy: -32.835 flat angles P-C4'-P energy: -24.880 tors. eta vs tors. theta energy: -49.294 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: 6 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -575.018476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.018476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.086613 (E_RNA) where: Base-Base interactions energy: -423.513 where: short stacking energy: -161.997 Base-Backbone interact. energy: -0.004 local terms energy: -151.569542 where: bonds (distance) C4'-P energy: -23.011 bonds (distance) P-C4' energy: -23.969 flat angles C4'-P-C4' energy: -33.691 flat angles P-C4'-P energy: -21.059 tors. eta vs tors. theta energy: -49.840 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -575.974292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.974292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.356725 (E_RNA) where: Base-Base interactions energy: -418.055 where: short stacking energy: -157.069 Base-Backbone interact. energy: -0.001 local terms energy: -158.300849 where: bonds (distance) C4'-P energy: -24.729 bonds (distance) P-C4' energy: -27.378 flat angles C4'-P-C4' energy: -31.058 flat angles P-C4'-P energy: -26.943 tors. eta vs tors. theta energy: -48.193 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: 6, replica: 7 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -571.072618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.072618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.552691 (E_RNA) where: Base-Base interactions energy: -409.917 where: short stacking energy: -156.200 Base-Backbone interact. energy: -0.490 local terms energy: -161.145785 where: bonds (distance) C4'-P energy: -20.306 bonds (distance) P-C4' energy: -33.934 flat angles C4'-P-C4' energy: -32.972 flat angles P-C4'-P energy: -24.268 tors. eta vs tors. theta energy: -49.665 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: 7, replica: 4 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -559.606775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.606775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.306812 (E_RNA) where: Base-Base interactions energy: -404.658 where: short stacking energy: -158.635 Base-Backbone interact. energy: -0.002 local terms energy: -155.647007 where: bonds (distance) C4'-P energy: -28.875 bonds (distance) P-C4' energy: -28.748 flat angles C4'-P-C4' energy: -27.987 flat angles P-C4'-P energy: -22.786 tors. eta vs tors. theta energy: -47.251 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: 8, replica: 2 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -567.283408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.283408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.418820 (E_RNA) where: Base-Base interactions energy: -408.095 where: short stacking energy: -158.477 Base-Backbone interact. energy: -0.001 local terms energy: -159.323218 where: bonds (distance) C4'-P energy: -27.658 bonds (distance) P-C4' energy: -26.940 flat angles C4'-P-C4' energy: -29.974 flat angles P-C4'-P energy: -23.604 tors. eta vs tors. theta energy: -51.147 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -488.073653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.073653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.292794 (E_RNA) where: Base-Base interactions energy: -359.453 where: short stacking energy: -135.188 Base-Backbone interact. energy: 2.680 local terms energy: -131.551755 where: bonds (distance) C4'-P energy: -22.217 bonds (distance) P-C4' energy: -20.883 flat angles C4'-P-C4' energy: -31.042 flat angles P-C4'-P energy: -20.094 tors. eta vs tors. theta energy: -37.316 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.031 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -541.234739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.234739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.654271 (E_RNA) where: Base-Base interactions energy: -399.666 where: short stacking energy: -152.138 Base-Backbone interact. energy: -0.001 local terms energy: -141.987411 where: bonds (distance) C4'-P energy: -17.896 bonds (distance) P-C4' energy: -28.868 flat angles C4'-P-C4' energy: -24.811 flat angles P-C4'-P energy: -18.419 tors. eta vs tors. theta energy: -51.993 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -592.832516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.832516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.059663 (E_RNA) where: Base-Base interactions energy: -432.244 where: short stacking energy: -161.845 Base-Backbone interact. energy: -0.086 local terms energy: -160.729595 where: bonds (distance) C4'-P energy: -26.875 bonds (distance) P-C4' energy: -31.727 flat angles C4'-P-C4' energy: -29.580 flat angles P-C4'-P energy: -21.944 tors. eta vs tors. theta energy: -50.604 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -587.448246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.448246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.950403 (E_RNA) where: Base-Base interactions energy: -425.837 where: short stacking energy: -159.573 Base-Backbone interact. energy: -0.041 local terms energy: -162.072004 where: bonds (distance) C4'-P energy: -26.476 bonds (distance) P-C4' energy: -27.593 flat angles C4'-P-C4' energy: -32.707 flat angles P-C4'-P energy: -24.950 tors. eta vs tors. theta energy: -50.346 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: 8 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -587.821431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.821431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.187260 (E_RNA) where: Base-Base interactions energy: -413.876 where: short stacking energy: -154.295 Base-Backbone interact. energy: -0.001 local terms energy: -174.310888 where: bonds (distance) C4'-P energy: -31.853 bonds (distance) P-C4' energy: -33.368 flat angles C4'-P-C4' energy: -31.870 flat angles P-C4'-P energy: -26.543 tors. eta vs tors. theta energy: -50.678 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -582.425961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.425961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.570261 (E_RNA) where: Base-Base interactions energy: -424.179 where: short stacking energy: -160.629 Base-Backbone interact. energy: -0.293 local terms energy: -158.098218 where: bonds (distance) C4'-P energy: -25.186 bonds (distance) P-C4' energy: -24.858 flat angles C4'-P-C4' energy: -31.935 flat angles P-C4'-P energy: -26.729 tors. eta vs tors. theta energy: -49.390 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -578.674035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.674035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.805422 (E_RNA) where: Base-Base interactions energy: -423.502 where: short stacking energy: -161.002 Base-Backbone interact. energy: -0.001 local terms energy: -155.302901 where: bonds (distance) C4'-P energy: -25.141 bonds (distance) P-C4' energy: -26.401 flat angles C4'-P-C4' energy: -29.342 flat angles P-C4'-P energy: -25.724 tors. eta vs tors. theta energy: -48.695 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -566.504788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.504788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.994604 (E_RNA) where: Base-Base interactions energy: -417.013 where: short stacking energy: -151.848 Base-Backbone interact. energy: 0.210 local terms energy: -150.191698 where: bonds (distance) C4'-P energy: -20.971 bonds (distance) P-C4' energy: -29.201 flat angles C4'-P-C4' energy: -33.713 flat angles P-C4'-P energy: -16.912 tors. eta vs tors. theta energy: -49.395 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: 7, replica: 4 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -561.411457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.411457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.729778 (E_RNA) where: Base-Base interactions energy: -407.760 where: short stacking energy: -163.491 Base-Backbone interact. energy: -0.157 local terms energy: -153.812568 where: bonds (distance) C4'-P energy: -23.816 bonds (distance) P-C4' energy: -23.632 flat angles C4'-P-C4' energy: -33.339 flat angles P-C4'-P energy: -22.495 tors. eta vs tors. theta energy: -50.530 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -555.284741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.284741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.605979 (E_RNA) where: Base-Base interactions energy: -409.242 where: short stacking energy: -153.144 Base-Backbone interact. energy: -0.003 local terms energy: -146.361591 where: bonds (distance) C4'-P energy: -22.450 bonds (distance) P-C4' energy: -21.743 flat angles C4'-P-C4' energy: -28.659 flat angles P-C4'-P energy: -23.475 tors. eta vs tors. theta energy: -50.035 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -501.147945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.147945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.711074 (E_RNA) where: Base-Base interactions energy: -368.214 where: short stacking energy: -129.604 Base-Backbone interact. energy: 1.320 local terms energy: -134.817048 where: bonds (distance) C4'-P energy: -25.907 bonds (distance) P-C4' energy: -21.198 flat angles C4'-P-C4' energy: -31.267 flat angles P-C4'-P energy: -20.151 tors. eta vs tors. theta energy: -36.295 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -542.080782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.080782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.683630 (E_RNA) where: Base-Base interactions energy: -392.756 where: short stacking energy: -152.049 Base-Backbone interact. energy: -0.000 local terms energy: -149.926841 where: bonds (distance) C4'-P energy: -27.449 bonds (distance) P-C4' energy: -24.128 flat angles C4'-P-C4' energy: -28.104 flat angles P-C4'-P energy: -21.123 tors. eta vs tors. theta energy: -49.123 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: 1, replica: 1 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -600.054834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.054834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.262761 (E_RNA) where: Base-Base interactions energy: -427.026 where: short stacking energy: -159.215 Base-Backbone interact. energy: -0.043 local terms energy: -173.193629 where: bonds (distance) C4'-P energy: -31.843 bonds (distance) P-C4' energy: -29.650 flat angles C4'-P-C4' energy: -33.930 flat angles P-C4'-P energy: -24.090 tors. eta vs tors. theta energy: -53.681 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -584.273527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.273527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.491693 (E_RNA) where: Base-Base interactions energy: -425.444 where: short stacking energy: -167.527 Base-Backbone interact. energy: -0.045 local terms energy: -159.002873 where: bonds (distance) C4'-P energy: -23.818 bonds (distance) P-C4' energy: -29.728 flat angles C4'-P-C4' energy: -31.946 flat angles P-C4'-P energy: -23.946 tors. eta vs tors. theta energy: -49.566 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -593.007644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.007644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.204725 (E_RNA) where: Base-Base interactions energy: -423.894 where: short stacking energy: -161.205 Base-Backbone interact. energy: -0.000 local terms energy: -169.310694 where: bonds (distance) C4'-P energy: -28.301 bonds (distance) P-C4' energy: -25.862 flat angles C4'-P-C4' energy: -35.058 flat angles P-C4'-P energy: -27.954 tors. eta vs tors. theta energy: -52.136 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -583.367791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.367791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.649252 (E_RNA) where: Base-Base interactions energy: -427.694 where: short stacking energy: -161.260 Base-Backbone interact. energy: -0.001 local terms energy: -155.953855 where: bonds (distance) C4'-P energy: -17.998 bonds (distance) P-C4' energy: -31.015 flat angles C4'-P-C4' energy: -32.870 flat angles P-C4'-P energy: -24.570 tors. eta vs tors. theta energy: -49.500 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -587.363737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.363737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.503963 (E_RNA) where: Base-Base interactions energy: -428.791 where: short stacking energy: -164.279 Base-Backbone interact. energy: -0.002 local terms energy: -158.710716 where: bonds (distance) C4'-P energy: -30.694 bonds (distance) P-C4' energy: -27.582 flat angles C4'-P-C4' energy: -29.232 flat angles P-C4'-P energy: -21.230 tors. eta vs tors. theta energy: -49.974 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -560.133936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.133936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.428047 (E_RNA) where: Base-Base interactions energy: -405.841 where: short stacking energy: -147.826 Base-Backbone interact. energy: -0.005 local terms energy: -154.581667 where: bonds (distance) C4'-P energy: -24.203 bonds (distance) P-C4' energy: -28.785 flat angles C4'-P-C4' energy: -31.717 flat angles P-C4'-P energy: -22.859 tors. eta vs tors. theta energy: -47.018 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: 2 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -558.672755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.672755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.636077 (E_RNA) where: Base-Base interactions energy: -404.994 where: short stacking energy: -151.903 Base-Backbone interact. energy: -0.000 local terms energy: -154.641775 where: bonds (distance) C4'-P energy: -25.136 bonds (distance) P-C4' energy: -25.779 flat angles C4'-P-C4' energy: -29.475 flat angles P-C4'-P energy: -23.667 tors. eta vs tors. theta energy: -50.584 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: 8, replica: 4 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -547.467977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.467977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.875861 (E_RNA) where: Base-Base interactions energy: -409.520 where: short stacking energy: -148.037 Base-Backbone interact. energy: -0.004 local terms energy: -138.351299 where: bonds (distance) C4'-P energy: -26.900 bonds (distance) P-C4' energy: -13.181 flat angles C4'-P-C4' energy: -31.275 flat angles P-C4'-P energy: -19.331 tors. eta vs tors. theta energy: -47.664 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: 5 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -549.941056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.941056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.640683 (E_RNA) where: Base-Base interactions energy: -402.952 where: short stacking energy: -150.869 Base-Backbone interact. energy: -0.042 local terms energy: -147.646660 where: bonds (distance) C4'-P energy: -24.820 bonds (distance) P-C4' energy: -29.482 flat angles C4'-P-C4' energy: -23.771 flat angles P-C4'-P energy: -18.627 tors. eta vs tors. theta energy: -50.946 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: 10, replica: 9 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -487.471108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.471108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.714698 (E_RNA) where: Base-Base interactions energy: -368.470 where: short stacking energy: -132.213 Base-Backbone interact. energy: 0.337 local terms energy: -121.581923 where: bonds (distance) C4'-P energy: -16.474 bonds (distance) P-C4' energy: -20.891 flat angles C4'-P-C4' energy: -30.438 flat angles P-C4'-P energy: -14.271 tors. eta vs tors. theta energy: -39.508 Dist. restrs. and SS energy: 2.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -597.938245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.938245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.264758 (E_RNA) where: Base-Base interactions energy: -433.874 where: short stacking energy: -165.376 Base-Backbone interact. energy: 0.651 local terms energy: -165.041742 where: bonds (distance) C4'-P energy: -31.872 bonds (distance) P-C4' energy: -22.711 flat angles C4'-P-C4' energy: -34.480 flat angles P-C4'-P energy: -25.759 tors. eta vs tors. theta energy: -50.220 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -581.600329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.600329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.766066 (E_RNA) where: Base-Base interactions energy: -421.891 where: short stacking energy: -156.399 Base-Backbone interact. energy: -0.001 local terms energy: -159.874332 where: bonds (distance) C4'-P energy: -27.398 bonds (distance) P-C4' energy: -30.508 flat angles C4'-P-C4' energy: -31.743 flat angles P-C4'-P energy: -23.190 tors. eta vs tors. theta energy: -47.035 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -588.228730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.228730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.254930 (E_RNA) where: Base-Base interactions energy: -426.697 where: short stacking energy: -164.257 Base-Backbone interact. energy: -0.240 local terms energy: -161.317826 where: bonds (distance) C4'-P energy: -23.409 bonds (distance) P-C4' energy: -25.790 flat angles C4'-P-C4' energy: -33.975 flat angles P-C4'-P energy: -27.421 tors. eta vs tors. theta energy: -50.723 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -579.147020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.147020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.373901 (E_RNA) where: Base-Base interactions energy: -413.833 where: short stacking energy: -159.506 Base-Backbone interact. energy: -0.007 local terms energy: -165.533542 where: bonds (distance) C4'-P energy: -25.266 bonds (distance) P-C4' energy: -28.663 flat angles C4'-P-C4' energy: -33.678 flat angles P-C4'-P energy: -25.667 tors. eta vs tors. theta energy: -52.259 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -564.728624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.728624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.096126 (E_RNA) where: Base-Base interactions energy: -411.505 where: short stacking energy: -155.854 Base-Backbone interact. energy: -0.006 local terms energy: -153.585467 where: bonds (distance) C4'-P energy: -22.174 bonds (distance) P-C4' energy: -26.219 flat angles C4'-P-C4' energy: -29.364 flat angles P-C4'-P energy: -25.462 tors. eta vs tors. theta energy: -50.367 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -567.918017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.918017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.014556 (E_RNA) where: Base-Base interactions energy: -412.615 where: short stacking energy: -152.638 Base-Backbone interact. energy: -0.013 local terms energy: -155.386489 where: bonds (distance) C4'-P energy: -28.817 bonds (distance) P-C4' energy: -23.335 flat angles C4'-P-C4' energy: -34.864 flat angles P-C4'-P energy: -18.981 tors. eta vs tors. theta energy: -49.390 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -559.987563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.987563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.564889 (E_RNA) where: Base-Base interactions energy: -410.810 where: short stacking energy: -157.281 Base-Backbone interact. energy: -0.002 local terms energy: -149.752846 where: bonds (distance) C4'-P energy: -30.767 bonds (distance) P-C4' energy: -27.044 flat angles C4'-P-C4' energy: -25.549 flat angles P-C4'-P energy: -18.139 tors. eta vs tors. theta energy: -48.254 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -547.364078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.364078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.453234 (E_RNA) where: Base-Base interactions energy: -408.142 where: short stacking energy: -152.015 Base-Backbone interact. energy: -0.059 local terms energy: -139.251623 where: bonds (distance) C4'-P energy: -14.231 bonds (distance) P-C4' energy: -29.535 flat angles C4'-P-C4' energy: -27.564 flat angles P-C4'-P energy: -19.958 tors. eta vs tors. theta energy: -47.964 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -538.464018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.464018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.918208 (E_RNA) where: Base-Base interactions energy: -383.679 where: short stacking energy: -143.124 Base-Backbone interact. energy: -0.001 local terms energy: -155.238009 where: bonds (distance) C4'-P energy: -27.896 bonds (distance) P-C4' energy: -28.691 flat angles C4'-P-C4' energy: -29.410 flat angles P-C4'-P energy: -21.769 tors. eta vs tors. theta energy: -47.472 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -476.036536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.036536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.361383 (E_RNA) where: Base-Base interactions energy: -356.436 where: short stacking energy: -135.686 Base-Backbone interact. energy: -0.953 local terms energy: -121.972710 where: bonds (distance) C4'-P energy: -21.130 bonds (distance) P-C4' energy: -12.842 flat angles C4'-P-C4' energy: -28.383 flat angles P-C4'-P energy: -19.738 tors. eta vs tors. theta energy: -39.879 Dist. restrs. and SS energy: 3.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -583.286247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.286247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.730048 (E_RNA) where: Base-Base interactions energy: -417.209 where: short stacking energy: -155.218 Base-Backbone interact. energy: -0.001 local terms energy: -166.520378 where: bonds (distance) C4'-P energy: -27.476 bonds (distance) P-C4' energy: -32.663 flat angles C4'-P-C4' energy: -34.117 flat angles P-C4'-P energy: -24.921 tors. eta vs tors. theta energy: -47.343 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -595.424033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.424033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.760341 (E_RNA) where: Base-Base interactions energy: -424.141 where: short stacking energy: -164.309 Base-Backbone interact. energy: -0.002 local terms energy: -171.617239 where: bonds (distance) C4'-P energy: -28.223 bonds (distance) P-C4' energy: -32.425 flat angles C4'-P-C4' energy: -35.145 flat angles P-C4'-P energy: -24.902 tors. eta vs tors. theta energy: -50.922 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -591.071675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.071675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.264728 (E_RNA) where: Base-Base interactions energy: -425.009 where: short stacking energy: -162.528 Base-Backbone interact. energy: -0.001 local terms energy: -166.255467 where: bonds (distance) C4'-P energy: -32.771 bonds (distance) P-C4' energy: -19.167 flat angles C4'-P-C4' energy: -35.628 flat angles P-C4'-P energy: -27.818 tors. eta vs tors. theta energy: -50.872 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -584.003719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.003719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.328099 (E_RNA) where: Base-Base interactions energy: -416.192 where: short stacking energy: -160.591 Base-Backbone interact. energy: -0.001 local terms energy: -168.134431 where: bonds (distance) C4'-P energy: -29.194 bonds (distance) P-C4' energy: -30.971 flat angles C4'-P-C4' energy: -32.347 flat angles P-C4'-P energy: -25.451 tors. eta vs tors. theta energy: -50.171 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: 2 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -567.022835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.022835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.091062 (E_RNA) where: Base-Base interactions energy: -418.564 where: short stacking energy: -155.952 Base-Backbone interact. energy: -0.002 local terms energy: -148.524528 where: bonds (distance) C4'-P energy: -19.221 bonds (distance) P-C4' energy: -21.437 flat angles C4'-P-C4' energy: -31.595 flat angles P-C4'-P energy: -28.805 tors. eta vs tors. theta energy: -47.466 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -564.413765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.413765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.859144 (E_RNA) where: Base-Base interactions energy: -411.600 where: short stacking energy: -155.621 Base-Backbone interact. energy: -0.006 local terms energy: -153.253183 where: bonds (distance) C4'-P energy: -27.618 bonds (distance) P-C4' energy: -19.434 flat angles C4'-P-C4' energy: -33.433 flat angles P-C4'-P energy: -21.182 tors. eta vs tors. theta energy: -51.587 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: 7 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -556.542485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.542485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.858209 (E_RNA) where: Base-Base interactions energy: -409.671 where: short stacking energy: -147.777 Base-Backbone interact. energy: -0.005 local terms energy: -147.182161 where: bonds (distance) C4'-P energy: -28.140 bonds (distance) P-C4' energy: -19.745 flat angles C4'-P-C4' energy: -28.644 flat angles P-C4'-P energy: -23.002 tors. eta vs tors. theta energy: -47.652 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: 5 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -555.030986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.030986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.260611 (E_RNA) where: Base-Base interactions energy: -409.285 where: short stacking energy: -151.985 Base-Backbone interact. energy: -0.242 local terms energy: -146.066868 where: bonds (distance) C4'-P energy: -25.547 bonds (distance) P-C4' energy: -18.243 flat angles C4'-P-C4' energy: -28.127 flat angles P-C4'-P energy: -24.906 tors. eta vs tors. theta energy: -49.244 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.333 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -536.917683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.917683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.181190 (E_RNA) where: Base-Base interactions energy: -396.236 where: short stacking energy: -151.864 Base-Backbone interact. energy: -0.016 local terms energy: -140.928295 where: bonds (distance) C4'-P energy: -23.247 bonds (distance) P-C4' energy: -20.398 flat angles C4'-P-C4' energy: -27.375 flat angles P-C4'-P energy: -20.306 tors. eta vs tors. theta energy: -49.602 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -474.669271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.669271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.654418 (E_RNA) where: Base-Base interactions energy: -350.808 where: short stacking energy: -129.637 Base-Backbone interact. energy: 3.162 local terms energy: -129.299889 where: bonds (distance) C4'-P energy: -20.236 bonds (distance) P-C4' energy: -22.340 flat angles C4'-P-C4' energy: -26.261 flat angles P-C4'-P energy: -21.030 tors. eta vs tors. theta energy: -39.434 Dist. restrs. and SS energy: 1.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.292 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -594.327595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.327595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.658534 (E_RNA) where: Base-Base interactions energy: -429.287 where: short stacking energy: -163.900 Base-Backbone interact. energy: 0.798 local terms energy: -166.169130 where: bonds (distance) C4'-P energy: -30.925 bonds (distance) P-C4' energy: -28.665 flat angles C4'-P-C4' energy: -30.369 flat angles P-C4'-P energy: -26.753 tors. eta vs tors. theta energy: -49.456 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -589.031125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.031125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.197325 (E_RNA) where: Base-Base interactions energy: -423.123 where: short stacking energy: -156.681 Base-Backbone interact. energy: -0.001 local terms energy: -166.073973 where: bonds (distance) C4'-P energy: -29.356 bonds (distance) P-C4' energy: -29.462 flat angles C4'-P-C4' energy: -34.352 flat angles P-C4'-P energy: -23.144 tors. eta vs tors. theta energy: -49.760 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -583.875836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.875836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.081301 (E_RNA) where: Base-Base interactions energy: -424.694 where: short stacking energy: -160.797 Base-Backbone interact. energy: -0.000 local terms energy: -159.387362 where: bonds (distance) C4'-P energy: -26.620 bonds (distance) P-C4' energy: -32.764 flat angles C4'-P-C4' energy: -31.735 flat angles P-C4'-P energy: -17.956 tors. eta vs tors. theta energy: -50.311 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: 6 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -583.990805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.990805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.352232 (E_RNA) where: Base-Base interactions energy: -425.547 where: short stacking energy: -162.113 Base-Backbone interact. energy: -0.001 local terms energy: -158.804508 where: bonds (distance) C4'-P energy: -29.255 bonds (distance) P-C4' energy: -26.288 flat angles C4'-P-C4' energy: -29.960 flat angles P-C4'-P energy: -23.703 tors. eta vs tors. theta energy: -49.599 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -562.330571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.330571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.581695 (E_RNA) where: Base-Base interactions energy: -425.032 where: short stacking energy: -155.913 Base-Backbone interact. energy: -0.141 local terms energy: -137.408835 where: bonds (distance) C4'-P energy: -20.488 bonds (distance) P-C4' energy: -24.361 flat angles C4'-P-C4' energy: -28.059 flat angles P-C4'-P energy: -17.648 tors. eta vs tors. theta energy: -46.852 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -562.602172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.602172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.773897 (E_RNA) where: Base-Base interactions energy: -409.553 where: short stacking energy: -156.614 Base-Backbone interact. energy: -0.002 local terms energy: -153.219090 where: bonds (distance) C4'-P energy: -23.476 bonds (distance) P-C4' energy: -25.854 flat angles C4'-P-C4' energy: -29.779 flat angles P-C4'-P energy: -24.514 tors. eta vs tors. theta energy: -49.596 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -554.144260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.144260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.421952 (E_RNA) where: Base-Base interactions energy: -408.818 where: short stacking energy: -154.896 Base-Backbone interact. energy: -0.001 local terms energy: -145.602311 where: bonds (distance) C4'-P energy: -17.359 bonds (distance) P-C4' energy: -22.426 flat angles C4'-P-C4' energy: -30.269 flat angles P-C4'-P energy: -24.628 tors. eta vs tors. theta energy: -50.921 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -547.537262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.537262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.834966 (E_RNA) where: Base-Base interactions energy: -399.269 where: short stacking energy: -144.321 Base-Backbone interact. energy: -0.001 local terms energy: -148.565591 where: bonds (distance) C4'-P energy: -27.087 bonds (distance) P-C4' energy: -22.080 flat angles C4'-P-C4' energy: -29.770 flat angles P-C4'-P energy: -21.352 tors. eta vs tors. theta energy: -48.276 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -551.344370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.344370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.884335 (E_RNA) where: Base-Base interactions energy: -408.337 where: short stacking energy: -155.265 Base-Backbone interact. energy: -0.001 local terms energy: -143.546672 where: bonds (distance) C4'-P energy: -17.324 bonds (distance) P-C4' energy: -23.494 flat angles C4'-P-C4' energy: -29.918 flat angles P-C4'-P energy: -21.547 tors. eta vs tors. theta energy: -51.263 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: 137 Temperature: 1.350000 Total energy: -471.076991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.076991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.682326 (E_RNA) where: Base-Base interactions energy: -346.476 where: short stacking energy: -125.573 Base-Backbone interact. energy: 0.924 local terms energy: -128.130047 where: bonds (distance) C4'-P energy: -26.474 bonds (distance) P-C4' energy: -24.301 flat angles C4'-P-C4' energy: -27.478 flat angles P-C4'-P energy: -13.473 tors. eta vs tors. theta energy: -36.404 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: 1, replica: 10 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -597.950084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.950084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.015696 (E_RNA) where: Base-Base interactions energy: -424.506 where: short stacking energy: -161.199 Base-Backbone interact. energy: -0.001 local terms energy: -173.508341 where: bonds (distance) C4'-P energy: -30.118 bonds (distance) P-C4' energy: -29.732 flat angles C4'-P-C4' energy: -33.882 flat angles P-C4'-P energy: -27.521 tors. eta vs tors. theta energy: -52.256 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -595.465852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.465852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.521322 (E_RNA) where: Base-Base interactions energy: -428.348 where: short stacking energy: -163.820 Base-Backbone interact. energy: -0.041 local terms energy: -167.132518 where: bonds (distance) C4'-P energy: -24.776 bonds (distance) P-C4' energy: -32.690 flat angles C4'-P-C4' energy: -32.247 flat angles P-C4'-P energy: -26.286 tors. eta vs tors. theta energy: -51.133 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -585.124584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.124584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.455303 (E_RNA) where: Base-Base interactions energy: -421.497 where: short stacking energy: -162.493 Base-Backbone interact. energy: -0.003 local terms energy: -163.955473 where: bonds (distance) C4'-P energy: -22.699 bonds (distance) P-C4' energy: -32.538 flat angles C4'-P-C4' energy: -31.308 flat angles P-C4'-P energy: -27.338 tors. eta vs tors. theta energy: -50.072 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -572.318540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.318540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.576511 (E_RNA) where: Base-Base interactions energy: -418.140 where: short stacking energy: -160.454 Base-Backbone interact. energy: -0.046 local terms energy: -154.389617 where: bonds (distance) C4'-P energy: -24.122 bonds (distance) P-C4' energy: -25.862 flat angles C4'-P-C4' energy: -31.592 flat angles P-C4'-P energy: -24.358 tors. eta vs tors. theta energy: -48.456 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -560.259903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.259903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.411468 (E_RNA) where: Base-Base interactions energy: -420.092 where: short stacking energy: -155.843 Base-Backbone interact. energy: 0.149 local terms energy: -140.468319 where: bonds (distance) C4'-P energy: -24.173 bonds (distance) P-C4' energy: -24.062 flat angles C4'-P-C4' energy: -26.633 flat angles P-C4'-P energy: -19.387 tors. eta vs tors. theta energy: -46.214 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -569.680063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.680063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.957264 (E_RNA) where: Base-Base interactions energy: -411.252 where: short stacking energy: -156.675 Base-Backbone interact. energy: -0.587 local terms energy: -158.117543 where: bonds (distance) C4'-P energy: -27.282 bonds (distance) P-C4' energy: -24.107 flat angles C4'-P-C4' energy: -33.529 flat angles P-C4'-P energy: -22.927 tors. eta vs tors. theta energy: -50.273 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -566.009495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.009495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.104839 (E_RNA) where: Base-Base interactions energy: -418.560 where: short stacking energy: -158.547 Base-Backbone interact. energy: -0.001 local terms energy: -147.543899 where: bonds (distance) C4'-P energy: -25.178 bonds (distance) P-C4' energy: -27.261 flat angles C4'-P-C4' energy: -32.689 flat angles P-C4'-P energy: -14.549 tors. eta vs tors. theta energy: -47.866 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -551.910349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.910349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.142199 (E_RNA) where: Base-Base interactions energy: -407.902 where: short stacking energy: -158.083 Base-Backbone interact. energy: -0.003 local terms energy: -144.237106 where: bonds (distance) C4'-P energy: -21.063 bonds (distance) P-C4' energy: -23.372 flat angles C4'-P-C4' energy: -33.182 flat angles P-C4'-P energy: -18.845 tors. eta vs tors. theta energy: -47.775 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -549.549592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.549592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.888779 (E_RNA) where: Base-Base interactions energy: -399.312 where: short stacking energy: -150.208 Base-Backbone interact. energy: -0.001 local terms energy: -150.574943 where: bonds (distance) C4'-P energy: -20.202 bonds (distance) P-C4' energy: -27.806 flat angles C4'-P-C4' energy: -31.801 flat angles P-C4'-P energy: -23.080 tors. eta vs tors. theta energy: -47.686 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: 9 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -474.325615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.325615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.834762 (E_RNA) where: Base-Base interactions energy: -364.614 where: short stacking energy: -137.137 Base-Backbone interact. energy: -0.436 local terms energy: -110.784340 where: bonds (distance) C4'-P energy: -22.061 bonds (distance) P-C4' energy: -11.118 flat angles C4'-P-C4' energy: -27.826 flat angles P-C4'-P energy: -13.390 tors. eta vs tors. theta energy: -36.389 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: 1, replica: 10 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -598.569939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.569939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.999598 (E_RNA) where: Base-Base interactions energy: -433.237 where: short stacking energy: -166.250 Base-Backbone interact. energy: -0.000 local terms energy: -165.762174 where: bonds (distance) C4'-P energy: -23.255 bonds (distance) P-C4' energy: -29.420 flat angles C4'-P-C4' energy: -35.616 flat angles P-C4'-P energy: -27.050 tors. eta vs tors. theta energy: -50.422 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: 1 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -594.416352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.416352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.434586 (E_RNA) where: Base-Base interactions energy: -429.440 where: short stacking energy: -166.693 Base-Backbone interact. energy: -0.002 local terms energy: -164.992541 where: bonds (distance) C4'-P energy: -31.657 bonds (distance) P-C4' energy: -25.888 flat angles C4'-P-C4' energy: -33.508 flat angles P-C4'-P energy: -23.632 tors. eta vs tors. theta energy: -50.307 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -587.593276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.593276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.853175 (E_RNA) where: Base-Base interactions energy: -423.984 where: short stacking energy: -160.496 Base-Backbone interact. energy: -0.281 local terms energy: -163.587904 where: bonds (distance) C4'-P energy: -26.715 bonds (distance) P-C4' energy: -27.011 flat angles C4'-P-C4' energy: -36.175 flat angles P-C4'-P energy: -22.830 tors. eta vs tors. theta energy: -50.857 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -575.822202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.822202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.140056 (E_RNA) where: Base-Base interactions energy: -415.080 where: short stacking energy: -160.320 Base-Backbone interact. energy: -0.001 local terms energy: -161.059160 where: bonds (distance) C4'-P energy: -26.008 bonds (distance) P-C4' energy: -32.017 flat angles C4'-P-C4' energy: -28.841 flat angles P-C4'-P energy: -24.520 tors. eta vs tors. theta energy: -49.672 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -580.139447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.139447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.336864 (E_RNA) where: Base-Base interactions energy: -416.534 where: short stacking energy: -159.739 Base-Backbone interact. energy: -0.001 local terms energy: -163.801559 where: bonds (distance) C4'-P energy: -22.951 bonds (distance) P-C4' energy: -30.097 flat angles C4'-P-C4' energy: -33.646 flat angles P-C4'-P energy: -25.320 tors. eta vs tors. theta energy: -51.787 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -566.756953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.756953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.941645 (E_RNA) where: Base-Base interactions energy: -414.642 where: short stacking energy: -155.006 Base-Backbone interact. energy: 2.723 local terms energy: -155.022632 where: bonds (distance) C4'-P energy: -25.645 bonds (distance) P-C4' energy: -28.816 flat angles C4'-P-C4' energy: -31.883 flat angles P-C4'-P energy: -23.462 tors. eta vs tors. theta energy: -45.218 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -548.492157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.492157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.816332 (E_RNA) where: Base-Base interactions energy: -399.172 where: short stacking energy: -149.523 Base-Backbone interact. energy: 0.321 local terms energy: -149.965242 where: bonds (distance) C4'-P energy: -26.913 bonds (distance) P-C4' energy: -23.794 flat angles C4'-P-C4' energy: -30.292 flat angles P-C4'-P energy: -22.753 tors. eta vs tors. theta energy: -46.212 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -550.633729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.633729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.240944 (E_RNA) where: Base-Base interactions energy: -408.344 where: short stacking energy: -157.522 Base-Backbone interact. energy: -0.013 local terms energy: -142.884183 where: bonds (distance) C4'-P energy: -21.532 bonds (distance) P-C4' energy: -22.799 flat angles C4'-P-C4' energy: -29.061 flat angles P-C4'-P energy: -22.556 tors. eta vs tors. theta energy: -46.935 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: 9, replica: 7 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -545.356076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.356076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.974726 (E_RNA) where: Base-Base interactions energy: -405.007 where: short stacking energy: -153.164 Base-Backbone interact. energy: -0.041 local terms energy: -140.926315 where: bonds (distance) C4'-P energy: -18.953 bonds (distance) P-C4' energy: -18.992 flat angles C4'-P-C4' energy: -32.558 flat angles P-C4'-P energy: -24.306 tors. eta vs tors. theta energy: -46.118 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -483.096842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.096842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.254903 (E_RNA) where: Base-Base interactions energy: -362.826 where: short stacking energy: -131.589 Base-Backbone interact. energy: -2.056 local terms energy: -121.373724 where: bonds (distance) C4'-P energy: -15.601 bonds (distance) P-C4' energy: -18.500 flat angles C4'-P-C4' energy: -28.701 flat angles P-C4'-P energy: -21.033 tors. eta vs tors. theta energy: -37.540 Dist. restrs. and SS energy: 3.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -595.685841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.685841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.856555 (E_RNA) where: Base-Base interactions energy: -428.599 where: short stacking energy: -164.905 Base-Backbone interact. energy: -0.002 local terms energy: -167.254999 where: bonds (distance) C4'-P energy: -30.773 bonds (distance) P-C4' energy: -26.651 flat angles C4'-P-C4' energy: -31.380 flat angles P-C4'-P energy: -27.993 tors. eta vs tors. theta energy: -50.458 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -593.675205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.675205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.003407 (E_RNA) where: Base-Base interactions energy: -429.513 where: short stacking energy: -165.593 Base-Backbone interact. energy: -0.000 local terms energy: -164.490370 where: bonds (distance) C4'-P energy: -20.931 bonds (distance) P-C4' energy: -30.190 flat angles C4'-P-C4' energy: -36.956 flat angles P-C4'-P energy: -26.036 tors. eta vs tors. theta energy: -50.378 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -584.292588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.292588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.637573 (E_RNA) where: Base-Base interactions energy: -428.817 where: short stacking energy: -164.321 Base-Backbone interact. energy: -0.001 local terms energy: -155.819417 where: bonds (distance) C4'-P energy: -26.675 bonds (distance) P-C4' energy: -27.347 flat angles C4'-P-C4' energy: -31.595 flat angles P-C4'-P energy: -21.074 tors. eta vs tors. theta energy: -49.128 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: 6 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -579.848865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.848865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.071315 (E_RNA) where: Base-Base interactions energy: -427.560 where: short stacking energy: -163.093 Base-Backbone interact. energy: -0.006 local terms energy: -152.505756 where: bonds (distance) C4'-P energy: -26.792 bonds (distance) P-C4' energy: -21.751 flat angles C4'-P-C4' energy: -32.815 flat angles P-C4'-P energy: -20.658 tors. eta vs tors. theta energy: -50.489 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -567.372927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.372927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.625866 (E_RNA) where: Base-Base interactions energy: -410.342 where: short stacking energy: -153.214 Base-Backbone interact. energy: -0.001 local terms energy: -157.795941 where: bonds (distance) C4'-P energy: -24.377 bonds (distance) P-C4' energy: -30.511 flat angles C4'-P-C4' energy: -32.729 flat angles P-C4'-P energy: -23.651 tors. eta vs tors. theta energy: -46.528 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.513 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -568.044967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.044967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.564402 (E_RNA) where: Base-Base interactions energy: -413.691 where: short stacking energy: -159.762 Base-Backbone interact. energy: 0.173 local terms energy: -155.046941 where: bonds (distance) C4'-P energy: -25.367 bonds (distance) P-C4' energy: -27.327 flat angles C4'-P-C4' energy: -32.246 flat angles P-C4'-P energy: -20.083 tors. eta vs tors. theta energy: -50.024 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -550.676907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.676907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.363757 (E_RNA) where: Base-Base interactions energy: -408.039 where: short stacking energy: -153.290 Base-Backbone interact. energy: -0.065 local terms energy: -143.259834 where: bonds (distance) C4'-P energy: -28.150 bonds (distance) P-C4' energy: -15.062 flat angles C4'-P-C4' energy: -31.743 flat angles P-C4'-P energy: -22.212 tors. eta vs tors. theta energy: -46.093 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: 4 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -541.613814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.613814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.705564 (E_RNA) where: Base-Base interactions energy: -398.195 where: short stacking energy: -149.462 Base-Backbone interact. energy: -0.013 local terms energy: -143.497446 where: bonds (distance) C4'-P energy: -24.332 bonds (distance) P-C4' energy: -18.597 flat angles C4'-P-C4' energy: -30.629 flat angles P-C4'-P energy: -21.428 tors. eta vs tors. theta energy: -48.511 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: 7 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -539.924004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.924004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.281134 (E_RNA) where: Base-Base interactions energy: -399.428 where: short stacking energy: -149.866 Base-Backbone interact. energy: -0.008 local terms energy: -140.844732 where: bonds (distance) C4'-P energy: -24.074 bonds (distance) P-C4' energy: -23.405 flat angles C4'-P-C4' energy: -27.220 flat angles P-C4'-P energy: -18.668 tors. eta vs tors. theta energy: -47.478 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -476.272570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.272570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.059432 (E_RNA) where: Base-Base interactions energy: -358.853 where: short stacking energy: -140.593 Base-Backbone interact. energy: -1.656 local terms energy: -123.549856 where: bonds (distance) C4'-P energy: -18.194 bonds (distance) P-C4' energy: -22.515 flat angles C4'-P-C4' energy: -21.361 flat angles P-C4'-P energy: -21.371 tors. eta vs tors. theta energy: -40.109 Dist. restrs. and SS energy: 7.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -593.737325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.737325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.836364 (E_RNA) where: Base-Base interactions energy: -439.348 where: short stacking energy: -167.936 Base-Backbone interact. energy: -0.001 local terms energy: -154.487364 where: bonds (distance) C4'-P energy: -28.873 bonds (distance) P-C4' energy: -25.647 flat angles C4'-P-C4' energy: -25.529 flat angles P-C4'-P energy: -24.427 tors. eta vs tors. theta energy: -50.011 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -595.432633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.432633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.720930 (E_RNA) where: Base-Base interactions energy: -426.994 where: short stacking energy: -163.904 Base-Backbone interact. energy: -0.282 local terms energy: -168.445685 where: bonds (distance) C4'-P energy: -30.738 bonds (distance) P-C4' energy: -30.563 flat angles C4'-P-C4' energy: -30.469 flat angles P-C4'-P energy: -27.276 tors. eta vs tors. theta energy: -49.400 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -584.818566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.818566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.168555 (E_RNA) where: Base-Base interactions energy: -421.338 where: short stacking energy: -161.099 Base-Backbone interact. energy: -0.001 local terms energy: -164.228767 where: bonds (distance) C4'-P energy: -31.887 bonds (distance) P-C4' energy: -29.443 flat angles C4'-P-C4' energy: -33.405 flat angles P-C4'-P energy: -18.981 tors. eta vs tors. theta energy: -50.513 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.399 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -573.871691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.871691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.461134 (E_RNA) where: Base-Base interactions energy: -417.701 where: short stacking energy: -159.874 Base-Backbone interact. energy: -0.003 local terms energy: -156.756600 where: bonds (distance) C4'-P energy: -26.583 bonds (distance) P-C4' energy: -29.730 flat angles C4'-P-C4' energy: -31.728 flat angles P-C4'-P energy: -19.667 tors. eta vs tors. theta energy: -49.049 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -560.391598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.391598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.540585 (E_RNA) where: Base-Base interactions energy: -403.924 where: short stacking energy: -150.424 Base-Backbone interact. energy: -0.013 local terms energy: -156.603427 where: bonds (distance) C4'-P energy: -26.288 bonds (distance) P-C4' energy: -28.217 flat angles C4'-P-C4' energy: -29.429 flat angles P-C4'-P energy: -26.246 tors. eta vs tors. theta energy: -46.424 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -562.418558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.418558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.818185 (E_RNA) where: Base-Base interactions energy: -414.017 where: short stacking energy: -157.198 Base-Backbone interact. energy: -0.036 local terms energy: -148.765490 where: bonds (distance) C4'-P energy: -24.867 bonds (distance) P-C4' energy: -26.138 flat angles C4'-P-C4' energy: -28.289 flat angles P-C4'-P energy: -21.226 tors. eta vs tors. theta energy: -48.246 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -560.580908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.580908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.981985 (E_RNA) where: Base-Base interactions energy: -426.062 where: short stacking energy: -162.389 Base-Backbone interact. energy: -0.362 local terms energy: -134.558328 where: bonds (distance) C4'-P energy: -17.818 bonds (distance) P-C4' energy: -21.111 flat angles C4'-P-C4' energy: -28.279 flat angles P-C4'-P energy: -17.439 tors. eta vs tors. theta energy: -49.912 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -549.745268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.745268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.187060 (E_RNA) where: Base-Base interactions energy: -410.087 where: short stacking energy: -151.790 Base-Backbone interact. energy: -0.001 local terms energy: -140.099411 where: bonds (distance) C4'-P energy: -19.259 bonds (distance) P-C4' energy: -23.342 flat angles C4'-P-C4' energy: -30.881 flat angles P-C4'-P energy: -18.410 tors. eta vs tors. theta energy: -48.208 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -540.121904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.121904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.319295 (E_RNA) where: Base-Base interactions energy: -408.823 where: short stacking energy: -149.147 Base-Backbone interact. energy: -0.005 local terms energy: -131.824191 where: bonds (distance) C4'-P energy: -22.268 bonds (distance) P-C4' energy: -25.294 flat angles C4'-P-C4' energy: -27.981 flat angles P-C4'-P energy: -10.560 tors. eta vs tors. theta energy: -45.722 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.332 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -476.980756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.980756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.036875 (E_RNA) where: Base-Base interactions energy: -352.706 where: short stacking energy: -124.422 Base-Backbone interact. energy: 0.149 local terms energy: -125.480522 where: bonds (distance) C4'-P energy: -19.900 bonds (distance) P-C4' energy: -29.505 flat angles C4'-P-C4' energy: -24.840 flat angles P-C4'-P energy: -13.949 tors. eta vs tors. theta energy: -37.286 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: 1, replica: 10 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -597.655505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.655505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.741556 (E_RNA) where: Base-Base interactions energy: -432.591 where: short stacking energy: -163.648 Base-Backbone interact. energy: -0.001 local terms energy: -165.149618 where: bonds (distance) C4'-P energy: -26.793 bonds (distance) P-C4' energy: -29.957 flat angles C4'-P-C4' energy: -31.980 flat angles P-C4'-P energy: -24.569 tors. eta vs tors. theta energy: -51.851 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -594.161993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.161993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.305503 (E_RNA) where: Base-Base interactions energy: -429.135 where: short stacking energy: -164.890 Base-Backbone interact. energy: -0.289 local terms energy: -164.880885 where: bonds (distance) C4'-P energy: -25.893 bonds (distance) P-C4' energy: -26.748 flat angles C4'-P-C4' energy: -34.836 flat angles P-C4'-P energy: -24.911 tors. eta vs tors. theta energy: -52.493 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -582.894166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.894166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.990539 (E_RNA) where: Base-Base interactions energy: -425.665 where: short stacking energy: -161.399 Base-Backbone interact. energy: -0.005 local terms energy: -157.353292 where: bonds (distance) C4'-P energy: -28.590 bonds (distance) P-C4' energy: -25.143 flat angles C4'-P-C4' energy: -31.883 flat angles P-C4'-P energy: -21.897 tors. eta vs tors. theta energy: -49.841 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.032 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -573.121637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.121637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.482472 (E_RNA) where: Base-Base interactions energy: -417.716 where: short stacking energy: -158.762 Base-Backbone interact. energy: -0.044 local terms energy: -155.723312 where: bonds (distance) C4'-P energy: -22.149 bonds (distance) P-C4' energy: -27.484 flat angles C4'-P-C4' energy: -29.513 flat angles P-C4'-P energy: -26.673 tors. eta vs tors. theta energy: -49.904 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -547.674690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.674690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.739641 (E_RNA) where: Base-Base interactions energy: -406.699 where: short stacking energy: -158.408 Base-Backbone interact. energy: -0.002 local terms energy: -142.038681 where: bonds (distance) C4'-P energy: -27.656 bonds (distance) P-C4' energy: -20.719 flat angles C4'-P-C4' energy: -26.542 flat angles P-C4'-P energy: -22.435 tors. eta vs tors. theta energy: -44.686 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: 6, replica: 3 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -567.652380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.652380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.049407 (E_RNA) where: Base-Base interactions energy: -417.983 where: short stacking energy: -157.466 Base-Backbone interact. energy: -0.001 local terms energy: -150.065464 where: bonds (distance) C4'-P energy: -28.274 bonds (distance) P-C4' energy: -24.377 flat angles C4'-P-C4' energy: -28.351 flat angles P-C4'-P energy: -20.036 tors. eta vs tors. theta energy: -49.028 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: 7, replica: 4 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -571.488627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.488627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.811622 (E_RNA) where: Base-Base interactions energy: -417.090 where: short stacking energy: -158.973 Base-Backbone interact. energy: -0.020 local terms energy: -154.701927 where: bonds (distance) C4'-P energy: -24.098 bonds (distance) P-C4' energy: -27.043 flat angles C4'-P-C4' energy: -29.054 flat angles P-C4'-P energy: -25.130 tors. eta vs tors. theta energy: -49.377 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -556.446023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.446023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.697089 (E_RNA) where: Base-Base interactions energy: -409.590 where: short stacking energy: -151.104 Base-Backbone interact. energy: -0.031 local terms energy: -147.076268 where: bonds (distance) C4'-P energy: -25.520 bonds (distance) P-C4' energy: -17.816 flat angles C4'-P-C4' energy: -31.221 flat angles P-C4'-P energy: -22.141 tors. eta vs tors. theta energy: -50.378 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -554.635597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.635597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.912998 (E_RNA) where: Base-Base interactions energy: -399.179 where: short stacking energy: -156.299 Base-Backbone interact. energy: -0.002 local terms energy: -155.731487 where: bonds (distance) C4'-P energy: -25.974 bonds (distance) P-C4' energy: -26.558 flat angles C4'-P-C4' energy: -29.973 flat angles P-C4'-P energy: -22.729 tors. eta vs tors. theta energy: -50.498 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: 142 Temperature: 1.350000 Total energy: -486.249288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.249288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.189415 (E_RNA) where: Base-Base interactions energy: -363.354 where: short stacking energy: -132.547 Base-Backbone interact. energy: 0.540 local terms energy: -125.824727 where: bonds (distance) C4'-P energy: -21.276 bonds (distance) P-C4' energy: -17.453 flat angles C4'-P-C4' energy: -25.205 flat angles P-C4'-P energy: -21.091 tors. eta vs tors. theta energy: -40.800 Dist. restrs. and SS energy: 1.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.450 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -592.497184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.497184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.633231 (E_RNA) where: Base-Base interactions energy: -437.170 where: short stacking energy: -164.354 Base-Backbone interact. energy: -0.001 local terms energy: -155.462794 where: bonds (distance) C4'-P energy: -20.993 bonds (distance) P-C4' energy: -24.567 flat angles C4'-P-C4' energy: -33.979 flat angles P-C4'-P energy: -26.793 tors. eta vs tors. theta energy: -49.132 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -584.408824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.408824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.882401 (E_RNA) where: Base-Base interactions energy: -422.731 where: short stacking energy: -163.729 Base-Backbone interact. energy: -0.001 local terms energy: -162.150663 where: bonds (distance) C4'-P energy: -26.770 bonds (distance) P-C4' energy: -28.269 flat angles C4'-P-C4' energy: -33.318 flat angles P-C4'-P energy: -23.405 tors. eta vs tors. theta energy: -50.389 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -585.539920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.539920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.916871 (E_RNA) where: Base-Base interactions energy: -422.951 where: short stacking energy: -166.263 Base-Backbone interact. energy: -0.001 local terms energy: -162.965022 where: bonds (distance) C4'-P energy: -23.268 bonds (distance) P-C4' energy: -29.649 flat angles C4'-P-C4' energy: -35.489 flat angles P-C4'-P energy: -24.187 tors. eta vs tors. theta energy: -50.373 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -565.075609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.075609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.418053 (E_RNA) where: Base-Base interactions energy: -420.719 where: short stacking energy: -161.486 Base-Backbone interact. energy: -0.001 local terms energy: -146.392317 where: bonds (distance) C4'-P energy: -21.268 bonds (distance) P-C4' energy: -25.904 flat angles C4'-P-C4' energy: -30.174 flat angles P-C4'-P energy: -20.072 tors. eta vs tors. theta energy: -48.975 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.694 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -554.496109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.496109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.692841 (E_RNA) where: Base-Base interactions energy: -415.143 where: short stacking energy: -151.322 Base-Backbone interact. energy: -0.166 local terms energy: -140.165869 where: bonds (distance) C4'-P energy: -19.394 bonds (distance) P-C4' energy: -20.241 flat angles C4'-P-C4' energy: -28.687 flat angles P-C4'-P energy: -23.462 tors. eta vs tors. theta energy: -48.382 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.782 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -567.883573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.883573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.196007 (E_RNA) where: Base-Base interactions energy: -407.201 where: short stacking energy: -152.998 Base-Backbone interact. energy: -0.001 local terms energy: -160.994015 where: bonds (distance) C4'-P energy: -28.235 bonds (distance) P-C4' energy: -31.072 flat angles C4'-P-C4' energy: -29.000 flat angles P-C4'-P energy: -22.319 tors. eta vs tors. theta energy: -50.369 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -557.948283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.948283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.361864 (E_RNA) where: Base-Base interactions energy: -416.756 where: short stacking energy: -154.221 Base-Backbone interact. energy: -0.004 local terms energy: -141.702889 where: bonds (distance) C4'-P energy: -19.737 bonds (distance) P-C4' energy: -24.073 flat angles C4'-P-C4' energy: -31.611 flat angles P-C4'-P energy: -17.026 tors. eta vs tors. theta energy: -49.257 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.101 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -560.479452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.479452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.903696 (E_RNA) where: Base-Base interactions energy: -415.426 where: short stacking energy: -155.327 Base-Backbone interact. energy: -0.010 local terms energy: -146.408129 where: bonds (distance) C4'-P energy: -24.555 bonds (distance) P-C4' energy: -24.593 flat angles C4'-P-C4' energy: -32.447 flat angles P-C4'-P energy: -15.323 tors. eta vs tors. theta energy: -49.490 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.941 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -539.654951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.654951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.856313 (E_RNA) where: Base-Base interactions energy: -400.854 where: short stacking energy: -151.898 Base-Backbone interact. energy: -0.001 local terms energy: -139.001764 where: bonds (distance) C4'-P energy: -17.438 bonds (distance) P-C4' energy: -21.817 flat angles C4'-P-C4' energy: -33.784 flat angles P-C4'-P energy: -21.219 tors. eta vs tors. theta energy: -44.744 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -466.651281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.651281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.470829 (E_RNA) where: Base-Base interactions energy: -353.746 where: short stacking energy: -129.685 Base-Backbone interact. energy: 0.037 local terms energy: -116.762648 where: bonds (distance) C4'-P energy: -22.147 bonds (distance) P-C4' energy: -24.654 flat angles C4'-P-C4' energy: -23.044 flat angles P-C4'-P energy: -11.620 tors. eta vs tors. theta energy: -35.297 Dist. restrs. and SS energy: 3.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -593.095777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.095777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.580561 (E_RNA) where: Base-Base interactions energy: -422.419 where: short stacking energy: -163.380 Base-Backbone interact. energy: -0.122 local terms energy: -171.102587 where: bonds (distance) C4'-P energy: -27.394 bonds (distance) P-C4' energy: -33.166 flat angles C4'-P-C4' energy: -32.991 flat angles P-C4'-P energy: -25.609 tors. eta vs tors. theta energy: -51.942 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.063 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -591.278096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.278096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.581011 (E_RNA) where: Base-Base interactions energy: -431.186 where: short stacking energy: -163.052 Base-Backbone interact. energy: -0.001 local terms energy: -160.393570 where: bonds (distance) C4'-P energy: -28.725 bonds (distance) P-C4' energy: -28.328 flat angles C4'-P-C4' energy: -33.207 flat angles P-C4'-P energy: -20.912 tors. eta vs tors. theta energy: -49.221 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -589.147987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.147987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.461596 (E_RNA) where: Base-Base interactions energy: -422.018 where: short stacking energy: -156.334 Base-Backbone interact. energy: -0.011 local terms energy: -167.432401 where: bonds (distance) C4'-P energy: -25.975 bonds (distance) P-C4' energy: -30.941 flat angles C4'-P-C4' energy: -34.971 flat angles P-C4'-P energy: -24.002 tors. eta vs tors. theta energy: -51.544 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: 4, replica: 5 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -558.569048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.569048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.906523 (E_RNA) where: Base-Base interactions energy: -405.723 where: short stacking energy: -149.692 Base-Backbone interact. energy: -0.001 local terms energy: -153.194161 where: bonds (distance) C4'-P energy: -29.431 bonds (distance) P-C4' energy: -30.526 flat angles C4'-P-C4' energy: -31.067 flat angles P-C4'-P energy: -14.237 tors. eta vs tors. theta energy: -47.933 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.011 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -569.110081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.110081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.672586 (E_RNA) where: Base-Base interactions energy: -412.269 where: short stacking energy: -160.624 Base-Backbone interact. energy: -0.002 local terms energy: -157.401960 where: bonds (distance) C4'-P energy: -27.513 bonds (distance) P-C4' energy: -29.295 flat angles C4'-P-C4' energy: -30.593 flat angles P-C4'-P energy: -20.948 tors. eta vs tors. theta energy: -49.052 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -565.233157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.233157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.458015 (E_RNA) where: Base-Base interactions energy: -411.417 where: short stacking energy: -158.863 Base-Backbone interact. energy: -0.123 local terms energy: -153.917566 where: bonds (distance) C4'-P energy: -25.577 bonds (distance) P-C4' energy: -27.752 flat angles C4'-P-C4' energy: -25.200 flat angles P-C4'-P energy: -24.382 tors. eta vs tors. theta energy: -51.007 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -565.673962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.673962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.394137 (E_RNA) where: Base-Base interactions energy: -408.063 where: short stacking energy: -152.652 Base-Backbone interact. energy: -0.000 local terms energy: -158.330895 where: bonds (distance) C4'-P energy: -26.405 bonds (distance) P-C4' energy: -24.725 flat angles C4'-P-C4' energy: -31.699 flat angles P-C4'-P energy: -25.970 tors. eta vs tors. theta energy: -49.532 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: 8, replica: 7 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -550.468028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.468028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.773858 (E_RNA) where: Base-Base interactions energy: -408.348 where: short stacking energy: -149.640 Base-Backbone interact. energy: -0.001 local terms energy: -142.514849 where: bonds (distance) C4'-P energy: -23.435 bonds (distance) P-C4' energy: -26.054 flat angles C4'-P-C4' energy: -28.760 flat angles P-C4'-P energy: -15.181 tors. eta vs tors. theta energy: -49.086 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.090 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -537.483987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.483987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.928821 (E_RNA) where: Base-Base interactions energy: -386.152 where: short stacking energy: -154.564 Base-Backbone interact. energy: -0.242 local terms energy: -151.534278 where: bonds (distance) C4'-P energy: -26.243 bonds (distance) P-C4' energy: -26.695 flat angles C4'-P-C4' energy: -28.875 flat angles P-C4'-P energy: -20.289 tors. eta vs tors. theta energy: -49.432 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -462.666405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.666405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.784252 (E_RNA) where: Base-Base interactions energy: -346.017 where: short stacking energy: -134.628 Base-Backbone interact. energy: -0.301 local terms energy: -119.467065 where: bonds (distance) C4'-P energy: -22.700 bonds (distance) P-C4' energy: -21.527 flat angles C4'-P-C4' energy: -24.932 flat angles P-C4'-P energy: -14.767 tors. eta vs tors. theta energy: -35.540 Dist. restrs. and SS energy: 3.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -590.339856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.339856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.485130 (E_RNA) where: Base-Base interactions energy: -428.027 where: short stacking energy: -162.854 Base-Backbone interact. energy: -0.001 local terms energy: -162.456997 where: bonds (distance) C4'-P energy: -31.819 bonds (distance) P-C4' energy: -27.986 flat angles C4'-P-C4' energy: -29.335 flat angles P-C4'-P energy: -24.289 tors. eta vs tors. theta energy: -49.029 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -593.725238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.725238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.974237 (E_RNA) where: Base-Base interactions energy: -427.065 where: short stacking energy: -160.887 Base-Backbone interact. energy: -0.001 local terms energy: -166.908415 where: bonds (distance) C4'-P energy: -30.957 bonds (distance) P-C4' energy: -27.833 flat angles C4'-P-C4' energy: -32.166 flat angles P-C4'-P energy: -25.715 tors. eta vs tors. theta energy: -50.238 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -589.586886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.586886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.730743 (E_RNA) where: Base-Base interactions energy: -438.701 where: short stacking energy: -168.264 Base-Backbone interact. energy: -0.289 local terms energy: -150.741150 where: bonds (distance) C4'-P energy: -24.484 bonds (distance) P-C4' energy: -18.606 flat angles C4'-P-C4' energy: -31.136 flat angles P-C4'-P energy: -25.228 tors. eta vs tors. theta energy: -51.287 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -587.074747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.074747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.259519 (E_RNA) where: Base-Base interactions energy: -426.247 where: short stacking energy: -154.873 Base-Backbone interact. energy: -0.001 local terms energy: -161.011706 where: bonds (distance) C4'-P energy: -28.489 bonds (distance) P-C4' energy: -27.049 flat angles C4'-P-C4' energy: -32.190 flat angles P-C4'-P energy: -23.151 tors. eta vs tors. theta energy: -50.133 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -562.224882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.224882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.343752 (E_RNA) where: Base-Base interactions energy: -417.511 where: short stacking energy: -158.908 Base-Backbone interact. energy: -0.002 local terms energy: -144.830354 where: bonds (distance) C4'-P energy: -24.222 bonds (distance) P-C4' energy: -23.016 flat angles C4'-P-C4' energy: -31.019 flat angles P-C4'-P energy: -18.732 tors. eta vs tors. theta energy: -47.842 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: 3 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -571.571037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.571037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.784475 (E_RNA) where: Base-Base interactions energy: -411.546 where: short stacking energy: -157.349 Base-Backbone interact. energy: -0.241 local terms energy: -159.997273 where: bonds (distance) C4'-P energy: -29.819 bonds (distance) P-C4' energy: -27.283 flat angles C4'-P-C4' energy: -30.104 flat angles P-C4'-P energy: -23.316 tors. eta vs tors. theta energy: -49.475 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -549.347819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.347819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.493648 (E_RNA) where: Base-Base interactions energy: -408.636 where: short stacking energy: -154.264 Base-Backbone interact. energy: -0.321 local terms energy: -140.670828 where: bonds (distance) C4'-P energy: -14.438 bonds (distance) P-C4' energy: -25.508 flat angles C4'-P-C4' energy: -28.827 flat angles P-C4'-P energy: -23.334 tors. eta vs tors. theta energy: -48.564 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.134 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -555.493143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.493143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.952929 (E_RNA) where: Base-Base interactions energy: -416.196 where: short stacking energy: -158.733 Base-Backbone interact. energy: -0.004 local terms energy: -139.753034 where: bonds (distance) C4'-P energy: -23.015 bonds (distance) P-C4' energy: -24.570 flat angles C4'-P-C4' energy: -26.080 flat angles P-C4'-P energy: -16.583 tors. eta vs tors. theta energy: -49.505 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -549.046194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.046194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.166880 (E_RNA) where: Base-Base interactions energy: -400.564 where: short stacking energy: -153.360 Base-Backbone interact. energy: -0.008 local terms energy: -148.595284 where: bonds (distance) C4'-P energy: -23.118 bonds (distance) P-C4' energy: -19.403 flat angles C4'-P-C4' energy: -30.448 flat angles P-C4'-P energy: -24.932 tors. eta vs tors. theta energy: -50.693 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -466.128901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.128901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.655265 (E_RNA) where: Base-Base interactions energy: -346.532 where: short stacking energy: -119.976 Base-Backbone interact. energy: 0.953 local terms energy: -121.075542 where: bonds (distance) C4'-P energy: -16.440 bonds (distance) P-C4' energy: -18.476 flat angles C4'-P-C4' energy: -23.544 flat angles P-C4'-P energy: -23.071 tors. eta vs tors. theta energy: -39.544 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -602.361145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.361145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.508976 (E_RNA) where: Base-Base interactions energy: -430.058 where: short stacking energy: -166.319 Base-Backbone interact. energy: -0.003 local terms energy: -172.448091 where: bonds (distance) C4'-P energy: -31.634 bonds (distance) P-C4' energy: -30.273 flat angles C4'-P-C4' energy: -34.875 flat angles P-C4'-P energy: -25.341 tors. eta vs tors. theta energy: -50.326 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -585.992566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.992566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.210868 (E_RNA) where: Base-Base interactions energy: -429.060 where: short stacking energy: -165.248 Base-Backbone interact. energy: -0.001 local terms energy: -157.149501 where: bonds (distance) C4'-P energy: -24.435 bonds (distance) P-C4' energy: -29.222 flat angles C4'-P-C4' energy: -31.992 flat angles P-C4'-P energy: -22.753 tors. eta vs tors. theta energy: -48.747 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -591.441324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.441324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.817213 (E_RNA) where: Base-Base interactions energy: -430.894 where: short stacking energy: -167.824 Base-Backbone interact. energy: -0.001 local terms energy: -160.922822 where: bonds (distance) C4'-P energy: -23.214 bonds (distance) P-C4' energy: -32.707 flat angles C4'-P-C4' energy: -33.715 flat angles P-C4'-P energy: -22.292 tors. eta vs tors. theta energy: -48.995 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: 4, replica: 4 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -582.445010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.445010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.539058 (E_RNA) where: Base-Base interactions energy: -421.414 where: short stacking energy: -160.270 Base-Backbone interact. energy: -0.003 local terms energy: -161.122039 where: bonds (distance) C4'-P energy: -23.444 bonds (distance) P-C4' energy: -27.137 flat angles C4'-P-C4' energy: -34.623 flat angles P-C4'-P energy: -26.783 tors. eta vs tors. theta energy: -49.135 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -585.255334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.255334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.680798 (E_RNA) where: Base-Base interactions energy: -428.748 where: short stacking energy: -164.206 Base-Backbone interact. energy: -0.001 local terms energy: -156.931362 where: bonds (distance) C4'-P energy: -30.083 bonds (distance) P-C4' energy: -26.955 flat angles C4'-P-C4' energy: -26.007 flat angles P-C4'-P energy: -23.323 tors. eta vs tors. theta energy: -50.563 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -557.639293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.639293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.000632 (E_RNA) where: Base-Base interactions energy: -415.881 where: short stacking energy: -155.310 Base-Backbone interact. energy: 0.305 local terms energy: -142.424732 where: bonds (distance) C4'-P energy: -16.549 bonds (distance) P-C4' energy: -28.578 flat angles C4'-P-C4' energy: -27.396 flat angles P-C4'-P energy: -19.324 tors. eta vs tors. theta energy: -50.578 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -558.234671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.234671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.779246 (E_RNA) where: Base-Base interactions energy: -408.139 where: short stacking energy: -153.634 Base-Backbone interact. energy: -0.001 local terms energy: -150.638939 where: bonds (distance) C4'-P energy: -20.196 bonds (distance) P-C4' energy: -26.615 flat angles C4'-P-C4' energy: -30.813 flat angles P-C4'-P energy: -23.844 tors. eta vs tors. theta energy: -49.171 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -553.140191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.140191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.259641 (E_RNA) where: Base-Base interactions energy: -406.051 where: short stacking energy: -154.499 Base-Backbone interact. energy: -0.003 local terms energy: -147.205304 where: bonds (distance) C4'-P energy: -18.385 bonds (distance) P-C4' energy: -30.673 flat angles C4'-P-C4' energy: -26.053 flat angles P-C4'-P energy: -20.544 tors. eta vs tors. theta energy: -51.550 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -542.489984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.489984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.038618 (E_RNA) where: Base-Base interactions energy: -408.496 where: short stacking energy: -158.063 Base-Backbone interact. energy: -0.016 local terms energy: -134.677626 where: bonds (distance) C4'-P energy: -24.197 bonds (distance) P-C4' energy: -12.662 flat angles C4'-P-C4' energy: -29.848 flat angles P-C4'-P energy: -19.974 tors. eta vs tors. theta energy: -47.996 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.151 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -491.946878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.946878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.522125 (E_RNA) where: Base-Base interactions energy: -359.656 where: short stacking energy: -137.080 Base-Backbone interact. energy: -0.553 local terms energy: -133.536307 where: bonds (distance) C4'-P energy: -22.849 bonds (distance) P-C4' energy: -24.542 flat angles C4'-P-C4' energy: -28.695 flat angles P-C4'-P energy: -18.055 tors. eta vs tors. theta energy: -39.395 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.223 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -594.702946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.702946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.006425 (E_RNA) where: Base-Base interactions energy: -434.327 where: short stacking energy: -168.226 Base-Backbone interact. energy: -0.001 local terms energy: -160.677856 where: bonds (distance) C4'-P energy: -24.662 bonds (distance) P-C4' energy: -31.745 flat angles C4'-P-C4' energy: -31.783 flat angles P-C4'-P energy: -21.617 tors. eta vs tors. theta energy: -50.871 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -586.546109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.546109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.825364 (E_RNA) where: Base-Base interactions energy: -429.360 where: short stacking energy: -162.399 Base-Backbone interact. energy: -0.001 local terms energy: -157.464795 where: bonds (distance) C4'-P energy: -27.350 bonds (distance) P-C4' energy: -27.014 flat angles C4'-P-C4' energy: -31.739 flat angles P-C4'-P energy: -19.989 tors. eta vs tors. theta energy: -51.373 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -573.241178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.241178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.477175 (E_RNA) where: Base-Base interactions energy: -416.242 where: short stacking energy: -152.880 Base-Backbone interact. energy: -0.043 local terms energy: -157.192049 where: bonds (distance) C4'-P energy: -24.806 bonds (distance) P-C4' energy: -27.540 flat angles C4'-P-C4' energy: -33.167 flat angles P-C4'-P energy: -20.683 tors. eta vs tors. theta energy: -50.997 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -573.336293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.336293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.559202 (E_RNA) where: Base-Base interactions energy: -413.576 where: short stacking energy: -152.086 Base-Backbone interact. energy: -0.156 local terms energy: -159.827264 where: bonds (distance) C4'-P energy: -26.375 bonds (distance) P-C4' energy: -25.929 flat angles C4'-P-C4' energy: -29.665 flat angles P-C4'-P energy: -28.768 tors. eta vs tors. theta energy: -49.089 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -572.967480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.967480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.282286 (E_RNA) where: Base-Base interactions energy: -422.489 where: short stacking energy: -158.175 Base-Backbone interact. energy: -0.001 local terms energy: -150.792169 where: bonds (distance) C4'-P energy: -23.090 bonds (distance) P-C4' energy: -27.864 flat angles C4'-P-C4' energy: -33.808 flat angles P-C4'-P energy: -18.990 tors. eta vs tors. theta energy: -47.040 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -559.093506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.093506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.440335 (E_RNA) where: Base-Base interactions energy: -416.041 where: short stacking energy: -157.106 Base-Backbone interact. energy: -0.001 local terms energy: -143.398353 where: bonds (distance) C4'-P energy: -29.029 bonds (distance) P-C4' energy: -16.728 flat angles C4'-P-C4' energy: -31.290 flat angles P-C4'-P energy: -17.252 tors. eta vs tors. theta energy: -49.099 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: 7, replica: 5 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -544.150543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.150543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.524849 (E_RNA) where: Base-Base interactions energy: -416.275 where: short stacking energy: -162.798 Base-Backbone interact. energy: 6.376 local terms energy: -134.780478 where: bonds (distance) C4'-P energy: -20.423 bonds (distance) P-C4' energy: -25.598 flat angles C4'-P-C4' energy: -26.929 flat angles P-C4'-P energy: -13.323 tors. eta vs tors. theta energy: -48.507 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.154 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -541.794495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.794495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.991144 (E_RNA) where: Base-Base interactions energy: -409.527 where: short stacking energy: -153.930 Base-Backbone interact. energy: -0.001 local terms energy: -132.467103 where: bonds (distance) C4'-P energy: -12.547 bonds (distance) P-C4' energy: -16.493 flat angles C4'-P-C4' energy: -30.199 flat angles P-C4'-P energy: -21.745 tors. eta vs tors. theta energy: -51.483 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.004 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -543.158079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.158079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.978588 (E_RNA) where: Base-Base interactions energy: -406.280 where: short stacking energy: -150.813 Base-Backbone interact. energy: -0.002 local terms energy: -138.844041 where: bonds (distance) C4'-P energy: -24.065 bonds (distance) P-C4' energy: -19.579 flat angles C4'-P-C4' energy: -26.722 flat angles P-C4'-P energy: -20.740 tors. eta vs tors. theta energy: -47.737 Dist. restrs. and SS energy: 0.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.148 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -489.369912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.369912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.901232 (E_RNA) where: Base-Base interactions energy: -364.845 where: short stacking energy: -127.716 Base-Backbone interact. energy: -0.378 local terms energy: -124.677955 where: bonds (distance) C4'-P energy: -22.643 bonds (distance) P-C4' energy: -18.823 flat angles C4'-P-C4' energy: -27.420 flat angles P-C4'-P energy: -17.112 tors. eta vs tors. theta energy: -38.680 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: 10 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -600.991693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.991693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.247526 (E_RNA) where: Base-Base interactions energy: -442.303 where: short stacking energy: -168.308 Base-Backbone interact. energy: -0.001 local terms energy: -158.943411 where: bonds (distance) C4'-P energy: -24.875 bonds (distance) P-C4' energy: -30.240 flat angles C4'-P-C4' energy: -30.408 flat angles P-C4'-P energy: -22.970 tors. eta vs tors. theta energy: -50.449 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -592.263016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.263016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.457210 (E_RNA) where: Base-Base interactions energy: -440.094 where: short stacking energy: -171.008 Base-Backbone interact. energy: -0.000 local terms energy: -152.362780 where: bonds (distance) C4'-P energy: -27.725 bonds (distance) P-C4' energy: -25.611 flat angles C4'-P-C4' energy: -32.560 flat angles P-C4'-P energy: -16.251 tors. eta vs tors. theta energy: -50.216 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -595.432024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.432024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.566341 (E_RNA) where: Base-Base interactions energy: -429.944 where: short stacking energy: -162.234 Base-Backbone interact. energy: -0.239 local terms energy: -165.383037 where: bonds (distance) C4'-P energy: -29.029 bonds (distance) P-C4' energy: -26.776 flat angles C4'-P-C4' energy: -33.902 flat angles P-C4'-P energy: -24.431 tors. eta vs tors. theta energy: -51.245 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: 1 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -574.618301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.618301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.849622 (E_RNA) where: Base-Base interactions energy: -419.779 where: short stacking energy: -159.142 Base-Backbone interact. energy: -0.011 local terms energy: -155.059238 where: bonds (distance) C4'-P energy: -22.298 bonds (distance) P-C4' energy: -25.865 flat angles C4'-P-C4' energy: -31.165 flat angles P-C4'-P energy: -26.273 tors. eta vs tors. theta energy: -49.458 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: 4 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -573.207158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.207158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.564581 (E_RNA) where: Base-Base interactions energy: -421.911 where: short stacking energy: -159.192 Base-Backbone interact. energy: -0.001 local terms energy: -151.652512 where: bonds (distance) C4'-P energy: -25.394 bonds (distance) P-C4' energy: -26.510 flat angles C4'-P-C4' energy: -27.372 flat angles P-C4'-P energy: -23.024 tors. eta vs tors. theta energy: -49.353 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -560.501347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.501347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.055289 (E_RNA) where: Base-Base interactions energy: -410.756 where: short stacking energy: -159.875 Base-Backbone interact. energy: -0.005 local terms energy: -150.294515 where: bonds (distance) C4'-P energy: -23.871 bonds (distance) P-C4' energy: -23.296 flat angles C4'-P-C4' energy: -27.302 flat angles P-C4'-P energy: -24.713 tors. eta vs tors. theta energy: -51.113 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -560.382525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.382525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.974982 (E_RNA) where: Base-Base interactions energy: -418.610 where: short stacking energy: -156.372 Base-Backbone interact. energy: -0.002 local terms energy: -142.363272 where: bonds (distance) C4'-P energy: -26.561 bonds (distance) P-C4' energy: -23.625 flat angles C4'-P-C4' energy: -28.629 flat angles P-C4'-P energy: -15.632 tors. eta vs tors. theta energy: -47.917 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -551.510610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.510610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.840345 (E_RNA) where: Base-Base interactions energy: -400.101 where: short stacking energy: -155.148 Base-Backbone interact. energy: -0.001 local terms energy: -152.516829 where: bonds (distance) C4'-P energy: -23.690 bonds (distance) P-C4' energy: -24.193 flat angles C4'-P-C4' energy: -30.699 flat angles P-C4'-P energy: -22.517 tors. eta vs tors. theta energy: -51.418 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.779 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -497.624151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.624151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.773841 (E_RNA) where: Base-Base interactions energy: -364.405 where: short stacking energy: -134.732 Base-Backbone interact. energy: 0.531 local terms energy: -134.900222 where: bonds (distance) C4'-P energy: -21.648 bonds (distance) P-C4' energy: -21.062 flat angles C4'-P-C4' energy: -28.162 flat angles P-C4'-P energy: -24.964 tors. eta vs tors. theta energy: -39.064 Dist. restrs. and SS energy: 1.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -533.758968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.758968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.842919 (E_RNA) where: Base-Base interactions energy: -395.303 where: short stacking energy: -151.200 Base-Backbone interact. energy: -0.002 local terms energy: -142.157169 where: bonds (distance) C4'-P energy: -25.849 bonds (distance) P-C4' energy: -24.988 flat angles C4'-P-C4' energy: -26.537 flat angles P-C4'-P energy: -19.005 tors. eta vs tors. theta energy: -45.779 Dist. restrs. and SS energy: 1.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.619 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -595.165453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.165453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.389563 (E_RNA) where: Base-Base interactions energy: -430.784 where: short stacking energy: -166.558 Base-Backbone interact. energy: -0.001 local terms energy: -164.604405 where: bonds (distance) C4'-P energy: -29.667 bonds (distance) P-C4' energy: -27.024 flat angles C4'-P-C4' energy: -32.217 flat angles P-C4'-P energy: -23.915 tors. eta vs tors. theta energy: -51.780 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -599.139200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.139200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.550055 (E_RNA) where: Base-Base interactions energy: -430.068 where: short stacking energy: -166.205 Base-Backbone interact. energy: -0.240 local terms energy: -169.241867 where: bonds (distance) C4'-P energy: -27.692 bonds (distance) P-C4' energy: -31.843 flat angles C4'-P-C4' energy: -34.112 flat angles P-C4'-P energy: -22.944 tors. eta vs tors. theta energy: -52.651 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -591.044441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.044441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.599420 (E_RNA) where: Base-Base interactions energy: -424.578 where: short stacking energy: -163.144 Base-Backbone interact. energy: -0.001 local terms energy: -167.020791 where: bonds (distance) C4'-P energy: -30.635 bonds (distance) P-C4' energy: -30.650 flat angles C4'-P-C4' energy: -34.852 flat angles P-C4'-P energy: -22.264 tors. eta vs tors. theta energy: -48.620 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -592.835566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.835566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.007414 (E_RNA) where: Base-Base interactions energy: -434.979 where: short stacking energy: -165.030 Base-Backbone interact. energy: -0.000 local terms energy: -158.028230 where: bonds (distance) C4'-P energy: -23.885 bonds (distance) P-C4' energy: -26.030 flat angles C4'-P-C4' energy: -34.790 flat angles P-C4'-P energy: -23.099 tors. eta vs tors. theta energy: -50.225 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -567.979030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.979030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.631703 (E_RNA) where: Base-Base interactions energy: -414.232 where: short stacking energy: -158.097 Base-Backbone interact. energy: -0.295 local terms energy: -154.105201 where: bonds (distance) C4'-P energy: -24.719 bonds (distance) P-C4' energy: -23.527 flat angles C4'-P-C4' energy: -33.296 flat angles P-C4'-P energy: -23.882 tors. eta vs tors. theta energy: -48.682 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -563.153394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.153394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.401996 (E_RNA) where: Base-Base interactions energy: -414.348 where: short stacking energy: -157.207 Base-Backbone interact. energy: -0.005 local terms energy: -149.048096 where: bonds (distance) C4'-P energy: -24.277 bonds (distance) P-C4' energy: -26.006 flat angles C4'-P-C4' energy: -28.961 flat angles P-C4'-P energy: -19.379 tors. eta vs tors. theta energy: -50.425 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -558.553475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.553475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.157590 (E_RNA) where: Base-Base interactions energy: -395.681 where: short stacking energy: -144.900 Base-Backbone interact. energy: -0.002 local terms energy: -163.474645 where: bonds (distance) C4'-P energy: -33.391 bonds (distance) P-C4' energy: -25.175 flat angles C4'-P-C4' energy: -33.228 flat angles P-C4'-P energy: -23.913 tors. eta vs tors. theta energy: -47.767 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -550.222798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.222798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.385404 (E_RNA) where: Base-Base interactions energy: -404.294 where: short stacking energy: -147.615 Base-Backbone interact. energy: -0.045 local terms energy: -146.315861 where: bonds (distance) C4'-P energy: -24.381 bonds (distance) P-C4' energy: -28.653 flat angles C4'-P-C4' energy: -24.994 flat angles P-C4'-P energy: -20.244 tors. eta vs tors. theta energy: -48.043 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.269 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -480.885397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.885397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.168315 (E_RNA) where: Base-Base interactions energy: -364.221 where: short stacking energy: -127.187 Base-Backbone interact. energy: 0.290 local terms energy: -118.237126 where: bonds (distance) C4'-P energy: -14.083 bonds (distance) P-C4' energy: -24.838 flat angles C4'-P-C4' energy: -28.290 flat angles P-C4'-P energy: -13.360 tors. eta vs tors. theta energy: -37.666 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: 10, replica: 7 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -535.442315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.442315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.715995 (E_RNA) where: Base-Base interactions energy: -395.055 where: short stacking energy: -144.880 Base-Backbone interact. energy: -0.046 local terms energy: -140.614804 where: bonds (distance) C4'-P energy: -15.513 bonds (distance) P-C4' energy: -26.447 flat angles C4'-P-C4' energy: -32.461 flat angles P-C4'-P energy: -20.752 tors. eta vs tors. theta energy: -45.442 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -598.634431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.634431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.730190 (E_RNA) where: Base-Base interactions energy: -441.228 where: short stacking energy: -170.029 Base-Backbone interact. energy: -0.003 local terms energy: -157.607633 where: bonds (distance) C4'-P energy: -27.113 bonds (distance) P-C4' energy: -23.679 flat angles C4'-P-C4' energy: -31.649 flat angles P-C4'-P energy: -25.024 tors. eta vs tors. theta energy: -50.142 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.108 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -598.243490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.243490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.409640 (E_RNA) where: Base-Base interactions energy: -432.672 where: short stacking energy: -165.873 Base-Backbone interact. energy: -0.001 local terms energy: -165.736774 where: bonds (distance) C4'-P energy: -27.887 bonds (distance) P-C4' energy: -25.539 flat angles C4'-P-C4' energy: -35.056 flat angles P-C4'-P energy: -26.139 tors. eta vs tors. theta energy: -51.115 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -588.745576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.745576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.004839 (E_RNA) where: Base-Base interactions energy: -427.027 where: short stacking energy: -161.186 Base-Backbone interact. energy: -0.157 local terms energy: -161.820499 where: bonds (distance) C4'-P energy: -31.176 bonds (distance) P-C4' energy: -23.771 flat angles C4'-P-C4' energy: -32.641 flat angles P-C4'-P energy: -25.327 tors. eta vs tors. theta energy: -48.904 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -575.660681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.660681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.058757 (E_RNA) where: Base-Base interactions energy: -423.578 where: short stacking energy: -163.714 Base-Backbone interact. energy: -0.001 local terms energy: -152.479582 where: bonds (distance) C4'-P energy: -27.054 bonds (distance) P-C4' energy: -19.633 flat angles C4'-P-C4' energy: -29.878 flat angles P-C4'-P energy: -25.376 tors. eta vs tors. theta energy: -50.538 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: 5, replica: 8 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -565.151531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.151531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.486695 (E_RNA) where: Base-Base interactions energy: -407.574 where: short stacking energy: -149.763 Base-Backbone interact. energy: -0.001 local terms energy: -157.912172 where: bonds (distance) C4'-P energy: -30.032 bonds (distance) P-C4' energy: -29.912 flat angles C4'-P-C4' energy: -30.606 flat angles P-C4'-P energy: -20.587 tors. eta vs tors. theta energy: -46.776 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: 1 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -566.147151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.147151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.389659 (E_RNA) where: Base-Base interactions energy: -412.741 where: short stacking energy: -158.357 Base-Backbone interact. energy: -0.002 local terms energy: -153.646976 where: bonds (distance) C4'-P energy: -22.091 bonds (distance) P-C4' energy: -25.059 flat angles C4'-P-C4' energy: -30.819 flat angles P-C4'-P energy: -24.469 tors. eta vs tors. theta energy: -51.209 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -553.250630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.250630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.512597 (E_RNA) where: Base-Base interactions energy: -400.253 where: short stacking energy: -147.738 Base-Backbone interact. energy: -0.003 local terms energy: -153.256473 where: bonds (distance) C4'-P energy: -29.681 bonds (distance) P-C4' energy: -25.416 flat angles C4'-P-C4' energy: -31.900 flat angles P-C4'-P energy: -17.357 tors. eta vs tors. theta energy: -48.902 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -551.933550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.933550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.073632 (E_RNA) where: Base-Base interactions energy: -403.427 where: short stacking energy: -154.531 Base-Backbone interact. energy: -0.007 local terms energy: -148.639574 where: bonds (distance) C4'-P energy: -20.919 bonds (distance) P-C4' energy: -24.739 flat angles C4'-P-C4' energy: -32.493 flat angles P-C4'-P energy: -20.814 tors. eta vs tors. theta energy: -49.674 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -558.114153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.114153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.381269 (E_RNA) where: Base-Base interactions energy: -417.488 where: short stacking energy: -159.779 Base-Backbone interact. energy: -0.002 local terms energy: -141.434783 where: bonds (distance) C4'-P energy: -22.360 bonds (distance) P-C4' energy: -21.298 flat angles C4'-P-C4' energy: -27.224 flat angles P-C4'-P energy: -22.593 tors. eta vs tors. theta energy: -47.960 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.544 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -483.957433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.957433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.304531 (E_RNA) where: Base-Base interactions energy: -360.141 where: short stacking energy: -127.593 Base-Backbone interact. energy: -0.824 local terms energy: -127.338912 where: bonds (distance) C4'-P energy: -23.271 bonds (distance) P-C4' energy: -18.056 flat angles C4'-P-C4' energy: -27.968 flat angles P-C4'-P energy: -19.070 tors. eta vs tors. theta energy: -38.973 Dist. restrs. and SS energy: 4.347 (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: 3 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -606.951753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.951753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.060122 (E_RNA) where: Base-Base interactions energy: -439.244 where: short stacking energy: -167.257 Base-Backbone interact. energy: -0.000 local terms energy: -168.537066 where: bonds (distance) C4'-P energy: -31.644 bonds (distance) P-C4' energy: -26.951 flat angles C4'-P-C4' energy: -31.367 flat angles P-C4'-P energy: -26.663 tors. eta vs tors. theta energy: -51.913 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.721 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -589.532329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.532329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.834613 (E_RNA) where: Base-Base interactions energy: -430.247 where: short stacking energy: -162.902 Base-Backbone interact. energy: -0.001 local terms energy: -159.586633 where: bonds (distance) C4'-P energy: -27.754 bonds (distance) P-C4' energy: -24.395 flat angles C4'-P-C4' energy: -30.858 flat angles P-C4'-P energy: -27.629 tors. eta vs tors. theta energy: -48.950 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -589.720684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.720684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.046457 (E_RNA) where: Base-Base interactions energy: -430.713 where: short stacking energy: -165.397 Base-Backbone interact. energy: -0.122 local terms energy: -159.211599 where: bonds (distance) C4'-P energy: -24.766 bonds (distance) P-C4' energy: -27.702 flat angles C4'-P-C4' energy: -34.332 flat angles P-C4'-P energy: -22.937 tors. eta vs tors. theta energy: -49.475 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -571.879490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.879490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.174238 (E_RNA) where: Base-Base interactions energy: -425.185 where: short stacking energy: -157.761 Base-Backbone interact. energy: -0.003 local terms energy: -146.986261 where: bonds (distance) C4'-P energy: -23.316 bonds (distance) P-C4' energy: -26.495 flat angles C4'-P-C4' energy: -29.148 flat angles P-C4'-P energy: -20.072 tors. eta vs tors. theta energy: -47.955 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -572.457034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.457034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.873318 (E_RNA) where: Base-Base interactions energy: -412.508 where: short stacking energy: -152.949 Base-Backbone interact. energy: -0.001 local terms energy: -160.364584 where: bonds (distance) C4'-P energy: -26.160 bonds (distance) P-C4' energy: -26.737 flat angles C4'-P-C4' energy: -30.964 flat angles P-C4'-P energy: -25.571 tors. eta vs tors. theta energy: -50.933 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -567.961954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.961954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.987044 (E_RNA) where: Base-Base interactions energy: -412.425 where: short stacking energy: -150.313 Base-Backbone interact. energy: -0.002 local terms energy: -155.560141 where: bonds (distance) C4'-P energy: -25.149 bonds (distance) P-C4' energy: -28.217 flat angles C4'-P-C4' energy: -30.689 flat angles P-C4'-P energy: -20.189 tors. eta vs tors. theta energy: -51.316 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -554.513278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.513278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.896548 (E_RNA) where: Base-Base interactions energy: -411.481 where: short stacking energy: -154.246 Base-Backbone interact. energy: -0.045 local terms energy: -143.370658 where: bonds (distance) C4'-P energy: -24.861 bonds (distance) P-C4' energy: -26.961 flat angles C4'-P-C4' energy: -27.190 flat angles P-C4'-P energy: -15.571 tors. eta vs tors. theta energy: -48.788 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -550.303888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.303888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.761317 (E_RNA) where: Base-Base interactions energy: -399.194 where: short stacking energy: -149.088 Base-Backbone interact. energy: -0.360 local terms energy: -151.386013 where: bonds (distance) C4'-P energy: -24.046 bonds (distance) P-C4' energy: -24.512 flat angles C4'-P-C4' energy: -32.320 flat angles P-C4'-P energy: -19.896 tors. eta vs tors. theta energy: -50.612 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.179 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -535.799245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.799245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.022667 (E_RNA) where: Base-Base interactions energy: -398.280 where: short stacking energy: -147.831 Base-Backbone interact. energy: -0.003 local terms energy: -137.740129 where: bonds (distance) C4'-P energy: -21.487 bonds (distance) P-C4' energy: -21.900 flat angles C4'-P-C4' energy: -25.671 flat angles P-C4'-P energy: -21.192 tors. eta vs tors. theta energy: -47.490 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: 9 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -483.733815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.733815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.592372 (E_RNA) where: Base-Base interactions energy: -356.826 where: short stacking energy: -130.477 Base-Backbone interact. energy: 4.317 local terms energy: -132.083442 where: bonds (distance) C4'-P energy: -21.582 bonds (distance) P-C4' energy: -28.060 flat angles C4'-P-C4' energy: -27.005 flat angles P-C4'-P energy: -16.033 tors. eta vs tors. theta energy: -39.403 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: 2 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -604.563780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.563780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.013611 (E_RNA) where: Base-Base interactions energy: -434.873 where: short stacking energy: -168.280 Base-Backbone interact. energy: -0.042 local terms energy: -170.098455 where: bonds (distance) C4'-P energy: -30.872 bonds (distance) P-C4' energy: -30.689 flat angles C4'-P-C4' energy: -34.322 flat angles P-C4'-P energy: -24.004 tors. eta vs tors. theta energy: -50.212 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -594.767850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.767850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.943718 (E_RNA) where: Base-Base interactions energy: -434.994 where: short stacking energy: -166.835 Base-Backbone interact. energy: -0.003 local terms energy: -160.199784 where: bonds (distance) C4'-P energy: -24.053 bonds (distance) P-C4' energy: -26.528 flat angles C4'-P-C4' energy: -34.045 flat angles P-C4'-P energy: -25.571 tors. eta vs tors. theta energy: -50.003 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.252 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -581.948779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.948779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.282241 (E_RNA) where: Base-Base interactions energy: -426.886 where: short stacking energy: -162.834 Base-Backbone interact. energy: -0.003 local terms energy: -155.393319 where: bonds (distance) C4'-P energy: -29.264 bonds (distance) P-C4' energy: -22.468 flat angles C4'-P-C4' energy: -31.267 flat angles P-C4'-P energy: -23.105 tors. eta vs tors. theta energy: -49.290 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -579.532223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.532223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.835202 (E_RNA) where: Base-Base interactions energy: -424.346 where: short stacking energy: -162.799 Base-Backbone interact. energy: -0.002 local terms energy: -155.487886 where: bonds (distance) C4'-P energy: -24.486 bonds (distance) P-C4' energy: -22.032 flat angles C4'-P-C4' energy: -30.977 flat angles P-C4'-P energy: -25.572 tors. eta vs tors. theta energy: -52.421 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -571.301655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.301655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.374023 (E_RNA) where: Base-Base interactions energy: -420.483 where: short stacking energy: -158.645 Base-Backbone interact. energy: -0.002 local terms energy: -150.889546 where: bonds (distance) C4'-P energy: -29.347 bonds (distance) P-C4' energy: -18.602 flat angles C4'-P-C4' energy: -32.669 flat angles P-C4'-P energy: -19.222 tors. eta vs tors. theta energy: -51.050 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: 6, replica: 4 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -566.393801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.393801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.498177 (E_RNA) where: Base-Base interactions energy: -409.348 where: short stacking energy: -157.830 Base-Backbone interact. energy: -0.447 local terms energy: -156.703245 where: bonds (distance) C4'-P energy: -22.387 bonds (distance) P-C4' energy: -30.949 flat angles C4'-P-C4' energy: -31.223 flat angles P-C4'-P energy: -21.462 tors. eta vs tors. theta energy: -50.682 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -557.323198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.323198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.704570 (E_RNA) where: Base-Base interactions energy: -404.718 where: short stacking energy: -152.583 Base-Backbone interact. energy: -0.122 local terms energy: -152.864424 where: bonds (distance) C4'-P energy: -28.884 bonds (distance) P-C4' energy: -24.840 flat angles C4'-P-C4' energy: -28.610 flat angles P-C4'-P energy: -21.116 tors. eta vs tors. theta energy: -49.414 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -560.673520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.673520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.850409 (E_RNA) where: Base-Base interactions energy: -407.228 where: short stacking energy: -148.382 Base-Backbone interact. energy: -0.001 local terms energy: -153.621954 where: bonds (distance) C4'-P energy: -24.115 bonds (distance) P-C4' energy: -32.125 flat angles C4'-P-C4' energy: -29.185 flat angles P-C4'-P energy: -17.126 tors. eta vs tors. theta energy: -51.070 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -524.518532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.518532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.828477 (E_RNA) where: Base-Base interactions energy: -389.163 where: short stacking energy: -145.379 Base-Backbone interact. energy: 0.732 local terms energy: -136.398201 where: bonds (distance) C4'-P energy: -16.872 bonds (distance) P-C4' energy: -26.477 flat angles C4'-P-C4' energy: -29.417 flat angles P-C4'-P energy: -15.244 tors. eta vs tors. theta energy: -48.388 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -491.509331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.509331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.264004 (E_RNA) where: Base-Base interactions energy: -366.056 where: short stacking energy: -138.175 Base-Backbone interact. energy: -0.195 local terms energy: -127.013363 where: bonds (distance) C4'-P energy: -23.251 bonds (distance) P-C4' energy: -10.697 flat angles C4'-P-C4' energy: -33.043 flat angles P-C4'-P energy: -22.042 tors. eta vs tors. theta energy: -37.980 Dist. restrs. and SS energy: 1.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -605.036508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.036508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.257340 (E_RNA) where: Base-Base interactions energy: -438.612 where: short stacking energy: -166.983 Base-Backbone interact. energy: -0.000 local terms energy: -166.645255 where: bonds (distance) C4'-P energy: -27.474 bonds (distance) P-C4' energy: -23.968 flat angles C4'-P-C4' energy: -36.385 flat angles P-C4'-P energy: -28.655 tors. eta vs tors. theta energy: -50.163 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -594.018318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.018318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.194277 (E_RNA) where: Base-Base interactions energy: -419.917 where: short stacking energy: -162.030 Base-Backbone interact. energy: -0.005 local terms energy: -174.272806 where: bonds (distance) C4'-P energy: -30.682 bonds (distance) P-C4' energy: -31.563 flat angles C4'-P-C4' energy: -33.363 flat angles P-C4'-P energy: -26.343 tors. eta vs tors. theta energy: -52.322 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -586.581537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.581537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.745940 (E_RNA) where: Base-Base interactions energy: -432.132 where: short stacking energy: -164.460 Base-Backbone interact. energy: -0.003 local terms energy: -154.610199 where: bonds (distance) C4'-P energy: -20.157 bonds (distance) P-C4' energy: -27.575 flat angles C4'-P-C4' energy: -31.494 flat angles P-C4'-P energy: -24.782 tors. eta vs tors. theta energy: -50.602 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -577.404842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.404842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.608692 (E_RNA) where: Base-Base interactions energy: -420.553 where: short stacking energy: -159.589 Base-Backbone interact. energy: -0.001 local terms energy: -157.054985 where: bonds (distance) C4'-P energy: -25.776 bonds (distance) P-C4' energy: -26.085 flat angles C4'-P-C4' energy: -31.963 flat angles P-C4'-P energy: -23.157 tors. eta vs tors. theta energy: -50.075 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: 5 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -567.897540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.897540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.074212 (E_RNA) where: Base-Base interactions energy: -412.720 where: short stacking energy: -159.746 Base-Backbone interact. energy: -0.592 local terms energy: -156.092934 where: bonds (distance) C4'-P energy: -25.730 bonds (distance) P-C4' energy: -26.807 flat angles C4'-P-C4' energy: -32.178 flat angles P-C4'-P energy: -20.748 tors. eta vs tors. theta energy: -50.630 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.331 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -566.655519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.655519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.608033 (E_RNA) where: Base-Base interactions energy: -420.059 where: short stacking energy: -168.030 Base-Backbone interact. energy: -0.211 local terms energy: -147.337694 where: bonds (distance) C4'-P energy: -23.343 bonds (distance) P-C4' energy: -22.771 flat angles C4'-P-C4' energy: -29.923 flat angles P-C4'-P energy: -20.004 tors. eta vs tors. theta energy: -51.297 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: 7, replica: 7 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -557.093141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.093141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.181514 (E_RNA) where: Base-Base interactions energy: -406.257 where: short stacking energy: -151.074 Base-Backbone interact. energy: -0.002 local terms energy: -150.922891 where: bonds (distance) C4'-P energy: -25.990 bonds (distance) P-C4' energy: -27.286 flat angles C4'-P-C4' energy: -25.471 flat angles P-C4'-P energy: -23.555 tors. eta vs tors. theta energy: -48.620 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -539.546677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.546677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.091253 (E_RNA) where: Base-Base interactions energy: -411.952 where: short stacking energy: -153.567 Base-Backbone interact. energy: 1.749 local terms energy: -129.887271 where: bonds (distance) C4'-P energy: -15.837 bonds (distance) P-C4' energy: -28.838 flat angles C4'-P-C4' energy: -29.529 flat angles P-C4'-P energy: -12.049 tors. eta vs tors. theta energy: -43.634 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: 1 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -543.941557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.941557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.221797 (E_RNA) where: Base-Base interactions energy: -401.965 where: short stacking energy: -147.506 Base-Backbone interact. energy: -0.001 local terms energy: -142.256223 where: bonds (distance) C4'-P energy: -22.037 bonds (distance) P-C4' energy: -25.177 flat angles C4'-P-C4' energy: -25.673 flat angles P-C4'-P energy: -21.825 tors. eta vs tors. theta energy: -47.545 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: 10, replica: 9 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -480.994137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.994137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.958834 (E_RNA) where: Base-Base interactions energy: -360.057 where: short stacking energy: -130.281 Base-Backbone interact. energy: 0.897 local terms energy: -124.798677 where: bonds (distance) C4'-P energy: -23.459 bonds (distance) P-C4' energy: -24.746 flat angles C4'-P-C4' energy: -19.822 flat angles P-C4'-P energy: -17.482 tors. eta vs tors. theta energy: -39.290 Dist. restrs. and SS energy: 2.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -594.456871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.456871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.617646 (E_RNA) where: Base-Base interactions energy: -424.314 where: short stacking energy: -165.709 Base-Backbone interact. energy: -0.001 local terms energy: -170.302276 where: bonds (distance) C4'-P energy: -30.759 bonds (distance) P-C4' energy: -30.519 flat angles C4'-P-C4' energy: -33.910 flat angles P-C4'-P energy: -25.206 tors. eta vs tors. theta energy: -49.909 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -602.850379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.850379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.930145 (E_RNA) where: Base-Base interactions energy: -430.897 where: short stacking energy: -160.239 Base-Backbone interact. energy: -0.634 local terms energy: -171.399496 where: bonds (distance) C4'-P energy: -34.150 bonds (distance) P-C4' energy: -29.966 flat angles C4'-P-C4' energy: -33.258 flat angles P-C4'-P energy: -22.068 tors. eta vs tors. theta energy: -51.958 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -586.866258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.866258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.042917 (E_RNA) where: Base-Base interactions energy: -420.220 where: short stacking energy: -162.641 Base-Backbone interact. energy: -0.005 local terms energy: -166.818339 where: bonds (distance) C4'-P energy: -22.525 bonds (distance) P-C4' energy: -33.694 flat angles C4'-P-C4' energy: -33.989 flat angles P-C4'-P energy: -24.664 tors. eta vs tors. theta energy: -51.947 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -585.008737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.008737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.306359 (E_RNA) where: Base-Base interactions energy: -427.777 where: short stacking energy: -162.494 Base-Backbone interact. energy: -0.042 local terms energy: -157.487198 where: bonds (distance) C4'-P energy: -23.201 bonds (distance) P-C4' energy: -23.373 flat angles C4'-P-C4' energy: -33.119 flat angles P-C4'-P energy: -27.038 tors. eta vs tors. theta energy: -50.756 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: 4 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -570.065706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.065706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.428205 (E_RNA) where: Base-Base interactions energy: -419.215 where: short stacking energy: -161.289 Base-Backbone interact. energy: -0.293 local terms energy: -150.920621 where: bonds (distance) C4'-P energy: -26.111 bonds (distance) P-C4' energy: -25.063 flat angles C4'-P-C4' energy: -33.965 flat angles P-C4'-P energy: -17.363 tors. eta vs tors. theta energy: -48.420 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: 5 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -572.958147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.958147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.315076 (E_RNA) where: Base-Base interactions energy: -415.913 where: short stacking energy: -159.937 Base-Backbone interact. energy: 1.219 local terms energy: -159.187964 where: bonds (distance) C4'-P energy: -23.506 bonds (distance) P-C4' energy: -28.944 flat angles C4'-P-C4' energy: -31.950 flat angles P-C4'-P energy: -25.147 tors. eta vs tors. theta energy: -49.640 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.568 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -547.599839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.599839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.919104 (E_RNA) where: Base-Base interactions energy: -410.317 where: short stacking energy: -153.451 Base-Backbone interact. energy: -0.007 local terms energy: -137.594745 where: bonds (distance) C4'-P energy: -18.733 bonds (distance) P-C4' energy: -20.252 flat angles C4'-P-C4' energy: -28.657 flat angles P-C4'-P energy: -22.094 tors. eta vs tors. theta energy: -47.859 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: 6 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -550.886712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.886712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.093958 (E_RNA) where: Base-Base interactions energy: -403.780 where: short stacking energy: -148.396 Base-Backbone interact. energy: -0.001 local terms energy: -148.909302 where: bonds (distance) C4'-P energy: -27.365 bonds (distance) P-C4' energy: -18.855 flat angles C4'-P-C4' energy: -30.208 flat angles P-C4'-P energy: -22.953 tors. eta vs tors. theta energy: -49.529 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.597 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -544.241949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.241949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.529303 (E_RNA) where: Base-Base interactions energy: -397.292 where: short stacking energy: -151.498 Base-Backbone interact. energy: -0.004 local terms energy: -147.234098 where: bonds (distance) C4'-P energy: -22.104 bonds (distance) P-C4' energy: -32.276 flat angles C4'-P-C4' energy: -24.704 flat angles P-C4'-P energy: -21.494 tors. eta vs tors. theta energy: -46.657 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -488.702201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.702201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.238221 (E_RNA) where: Base-Base interactions energy: -366.802 where: short stacking energy: -127.707 Base-Backbone interact. energy: 2.293 local terms energy: -124.729415 where: bonds (distance) C4'-P energy: -24.573 bonds (distance) P-C4' energy: -20.797 flat angles C4'-P-C4' energy: -27.109 flat angles P-C4'-P energy: -15.834 tors. eta vs tors. theta energy: -36.418 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: 8 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -601.079780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.079780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.137273 (E_RNA) where: Base-Base interactions energy: -435.975 where: short stacking energy: -165.712 Base-Backbone interact. energy: -0.001 local terms energy: -165.161584 where: bonds (distance) C4'-P energy: -25.438 bonds (distance) P-C4' energy: -32.577 flat angles C4'-P-C4' energy: -31.207 flat angles P-C4'-P energy: -25.985 tors. eta vs tors. theta energy: -49.956 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -592.300342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.300342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.340576 (E_RNA) where: Base-Base interactions energy: -431.004 where: short stacking energy: -160.722 Base-Backbone interact. energy: -0.003 local terms energy: -161.333762 where: bonds (distance) C4'-P energy: -26.934 bonds (distance) P-C4' energy: -25.262 flat angles C4'-P-C4' energy: -30.440 flat angles P-C4'-P energy: -27.225 tors. eta vs tors. theta energy: -51.473 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -588.345088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.345088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.586482 (E_RNA) where: Base-Base interactions energy: -426.561 where: short stacking energy: -161.406 Base-Backbone interact. energy: -0.004 local terms energy: -162.300106 where: bonds (distance) C4'-P energy: -31.346 bonds (distance) P-C4' energy: -24.984 flat angles C4'-P-C4' energy: -28.812 flat angles P-C4'-P energy: -27.336 tors. eta vs tors. theta energy: -49.823 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.278 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -579.694775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.694775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.956413 (E_RNA) where: Base-Base interactions energy: -422.264 where: short stacking energy: -162.758 Base-Backbone interact. energy: -0.004 local terms energy: -157.688740 where: bonds (distance) C4'-P energy: -25.758 bonds (distance) P-C4' energy: -28.733 flat angles C4'-P-C4' energy: -33.357 flat angles P-C4'-P energy: -19.806 tors. eta vs tors. theta energy: -50.036 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -579.584428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.584428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.760007 (E_RNA) where: Base-Base interactions energy: -419.089 where: short stacking energy: -158.229 Base-Backbone interact. energy: -0.292 local terms energy: -160.379782 where: bonds (distance) C4'-P energy: -24.953 bonds (distance) P-C4' energy: -32.529 flat angles C4'-P-C4' energy: -32.438 flat angles P-C4'-P energy: -20.919 tors. eta vs tors. theta energy: -49.542 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: 5 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -568.166223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.166223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.358232 (E_RNA) where: Base-Base interactions energy: -413.437 where: short stacking energy: -159.432 Base-Backbone interact. energy: -0.018 local terms energy: -154.903078 where: bonds (distance) C4'-P energy: -31.802 bonds (distance) P-C4' energy: -21.201 flat angles C4'-P-C4' energy: -29.173 flat angles P-C4'-P energy: -24.310 tors. eta vs tors. theta energy: -48.417 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -560.218890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.218890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.802112 (E_RNA) where: Base-Base interactions energy: -412.591 where: short stacking energy: -157.700 Base-Backbone interact. energy: -0.175 local terms energy: -148.035965 where: bonds (distance) C4'-P energy: -19.837 bonds (distance) P-C4' energy: -25.266 flat angles C4'-P-C4' energy: -30.891 flat angles P-C4'-P energy: -23.653 tors. eta vs tors. theta energy: -48.390 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -546.250094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.250094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.354624 (E_RNA) where: Base-Base interactions energy: -403.298 where: short stacking energy: -149.370 Base-Backbone interact. energy: -0.013 local terms energy: -143.043673 where: bonds (distance) C4'-P energy: -26.528 bonds (distance) P-C4' energy: -23.946 flat angles C4'-P-C4' energy: -26.616 flat angles P-C4'-P energy: -20.929 tors. eta vs tors. theta energy: -45.024 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: 6 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -559.914118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.914118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.365672 (E_RNA) where: Base-Base interactions energy: -418.870 where: short stacking energy: -159.829 Base-Backbone interact. energy: -0.002 local terms energy: -141.845529 where: bonds (distance) C4'-P energy: -21.540 bonds (distance) P-C4' energy: -19.829 flat angles C4'-P-C4' energy: -30.108 flat angles P-C4'-P energy: -18.878 tors. eta vs tors. theta energy: -51.491 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.353 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -491.035334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.035334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.341400 (E_RNA) where: Base-Base interactions energy: -376.659 where: short stacking energy: -131.396 Base-Backbone interact. energy: 1.697 local terms energy: -116.379174 where: bonds (distance) C4'-P energy: -17.579 bonds (distance) P-C4' energy: -20.997 flat angles C4'-P-C4' energy: -27.928 flat angles P-C4'-P energy: -13.957 tors. eta vs tors. theta energy: -35.917 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: 8 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -591.273399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.273399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.499548 (E_RNA) where: Base-Base interactions energy: -427.022 where: short stacking energy: -159.807 Base-Backbone interact. energy: -0.000 local terms energy: -164.477216 where: bonds (distance) C4'-P energy: -30.118 bonds (distance) P-C4' energy: -30.856 flat angles C4'-P-C4' energy: -30.394 flat angles P-C4'-P energy: -24.486 tors. eta vs tors. theta energy: -48.622 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: 156 Temperature: 0.950000 Total energy: -594.880978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.880978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.233595 (E_RNA) where: Base-Base interactions energy: -429.285 where: short stacking energy: -164.051 Base-Backbone interact. energy: -0.000 local terms energy: -165.948524 where: bonds (distance) C4'-P energy: -24.833 bonds (distance) P-C4' energy: -29.602 flat angles C4'-P-C4' energy: -33.634 flat angles P-C4'-P energy: -26.587 tors. eta vs tors. theta energy: -51.292 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -583.453294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.453294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.857089 (E_RNA) where: Base-Base interactions energy: -425.776 where: short stacking energy: -164.874 Base-Backbone interact. energy: -0.000 local terms energy: -158.114807 where: bonds (distance) C4'-P energy: -25.572 bonds (distance) P-C4' energy: -25.497 flat angles C4'-P-C4' energy: -33.409 flat angles P-C4'-P energy: -24.505 tors. eta vs tors. theta energy: -49.132 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.034 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -578.313519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.313519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.642027 (E_RNA) where: Base-Base interactions energy: -419.384 where: short stacking energy: -161.907 Base-Backbone interact. energy: -0.003 local terms energy: -159.255194 where: bonds (distance) C4'-P energy: -26.870 bonds (distance) P-C4' energy: -28.601 flat angles C4'-P-C4' energy: -30.918 flat angles P-C4'-P energy: -23.204 tors. eta vs tors. theta energy: -49.662 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -576.561022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.561022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.825527 (E_RNA) where: Base-Base interactions energy: -417.594 where: short stacking energy: -155.504 Base-Backbone interact. energy: 0.232 local terms energy: -159.463703 where: bonds (distance) C4'-P energy: -29.529 bonds (distance) P-C4' energy: -28.597 flat angles C4'-P-C4' energy: -28.267 flat angles P-C4'-P energy: -23.055 tors. eta vs tors. theta energy: -50.016 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -564.110922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.110922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.522952 (E_RNA) where: Base-Base interactions energy: -407.783 where: short stacking energy: -159.464 Base-Backbone interact. energy: -0.163 local terms energy: -156.577369 where: bonds (distance) C4'-P energy: -22.153 bonds (distance) P-C4' energy: -30.501 flat angles C4'-P-C4' energy: -35.866 flat angles P-C4'-P energy: -20.136 tors. eta vs tors. theta energy: -47.921 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -564.497230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.497230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.910147 (E_RNA) where: Base-Base interactions energy: -408.873 where: short stacking energy: -156.566 Base-Backbone interact. energy: -0.000 local terms energy: -156.036804 where: bonds (distance) C4'-P energy: -29.916 bonds (distance) P-C4' energy: -21.862 flat angles C4'-P-C4' energy: -33.845 flat angles P-C4'-P energy: -21.067 tors. eta vs tors. theta energy: -49.348 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -558.450167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.450167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.085972 (E_RNA) where: Base-Base interactions energy: -411.883 where: short stacking energy: -154.352 Base-Backbone interact. energy: -0.000 local terms energy: -147.202280 where: bonds (distance) C4'-P energy: -28.284 bonds (distance) P-C4' energy: -19.391 flat angles C4'-P-C4' energy: -27.603 flat angles P-C4'-P energy: -25.868 tors. eta vs tors. theta energy: -46.057 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -548.433495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.433495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.678085 (E_RNA) where: Base-Base interactions energy: -402.666 where: short stacking energy: -153.065 Base-Backbone interact. energy: -0.005 local terms energy: -146.006292 where: bonds (distance) C4'-P energy: -23.825 bonds (distance) P-C4' energy: -22.466 flat angles C4'-P-C4' energy: -30.382 flat angles P-C4'-P energy: -18.919 tors. eta vs tors. theta energy: -50.416 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -485.419112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.419112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.510173 (E_RNA) where: Base-Base interactions energy: -359.429 where: short stacking energy: -124.799 Base-Backbone interact. energy: -0.876 local terms energy: -129.205165 where: bonds (distance) C4'-P energy: -20.346 bonds (distance) P-C4' energy: -27.631 flat angles C4'-P-C4' energy: -22.102 flat angles P-C4'-P energy: -23.187 tors. eta vs tors. theta energy: -35.939 Dist. restrs. and SS energy: 4.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -582.452287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.452287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.608804 (E_RNA) where: Base-Base interactions energy: -424.661 where: short stacking energy: -160.313 Base-Backbone interact. energy: -0.004 local terms energy: -157.943903 where: bonds (distance) C4'-P energy: -25.597 bonds (distance) P-C4' energy: -26.276 flat angles C4'-P-C4' energy: -33.062 flat angles P-C4'-P energy: -23.907 tors. eta vs tors. theta energy: -49.102 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -596.896708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.896708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.976626 (E_RNA) where: Base-Base interactions energy: -431.713 where: short stacking energy: -162.262 Base-Backbone interact. energy: -0.001 local terms energy: -165.385121 where: bonds (distance) C4'-P energy: -25.295 bonds (distance) P-C4' energy: -26.919 flat angles C4'-P-C4' energy: -33.791 flat angles P-C4'-P energy: -27.352 tors. eta vs tors. theta energy: -52.027 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.122 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -584.604260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.604260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.889608 (E_RNA) where: Base-Base interactions energy: -419.076 where: short stacking energy: -159.088 Base-Backbone interact. energy: -0.006 local terms energy: -165.807287 where: bonds (distance) C4'-P energy: -29.324 bonds (distance) P-C4' energy: -28.963 flat angles C4'-P-C4' energy: -31.516 flat angles P-C4'-P energy: -26.447 tors. eta vs tors. theta energy: -49.558 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -575.370829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.370829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.554927 (E_RNA) where: Base-Base interactions energy: -420.480 where: short stacking energy: -159.149 Base-Backbone interact. energy: -0.330 local terms energy: -154.745292 where: bonds (distance) C4'-P energy: -27.389 bonds (distance) P-C4' energy: -21.616 flat angles C4'-P-C4' energy: -31.776 flat angles P-C4'-P energy: -25.551 tors. eta vs tors. theta energy: -48.413 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -578.996017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.996017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.297011 (E_RNA) where: Base-Base interactions energy: -419.126 where: short stacking energy: -158.927 Base-Backbone interact. energy: -0.126 local terms energy: -160.044500 where: bonds (distance) C4'-P energy: -22.381 bonds (distance) P-C4' energy: -28.653 flat angles C4'-P-C4' energy: -32.253 flat angles P-C4'-P energy: -24.935 tors. eta vs tors. theta energy: -51.822 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -578.080231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.080231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.222464 (E_RNA) where: Base-Base interactions energy: -421.070 where: short stacking energy: -160.382 Base-Backbone interact. energy: -0.005 local terms energy: -157.147492 where: bonds (distance) C4'-P energy: -26.044 bonds (distance) P-C4' energy: -22.995 flat angles C4'-P-C4' energy: -30.295 flat angles P-C4'-P energy: -25.062 tors. eta vs tors. theta energy: -52.751 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: 7 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -560.064535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.064535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.329608 (E_RNA) where: Base-Base interactions energy: -415.058 where: short stacking energy: -156.867 Base-Backbone interact. energy: -0.007 local terms energy: -145.263816 where: bonds (distance) C4'-P energy: -23.249 bonds (distance) P-C4' energy: -25.006 flat angles C4'-P-C4' energy: -29.067 flat angles P-C4'-P energy: -19.226 tors. eta vs tors. theta energy: -48.717 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: 1 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -556.587753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.587753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.751605 (E_RNA) where: Base-Base interactions energy: -408.296 where: short stacking energy: -154.351 Base-Backbone interact. energy: -0.001 local terms energy: -148.454399 where: bonds (distance) C4'-P energy: -19.621 bonds (distance) P-C4' energy: -29.906 flat angles C4'-P-C4' energy: -30.774 flat angles P-C4'-P energy: -19.014 tors. eta vs tors. theta energy: -49.139 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -546.633484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.633484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.225191 (E_RNA) where: Base-Base interactions energy: -404.499 where: short stacking energy: -155.336 Base-Backbone interact. energy: 1.185 local terms energy: -143.910724 where: bonds (distance) C4'-P energy: -24.930 bonds (distance) P-C4' energy: -19.124 flat angles C4'-P-C4' energy: -29.423 flat angles P-C4'-P energy: -20.864 tors. eta vs tors. theta energy: -49.570 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: 9 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -480.616810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.616810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.811106 (E_RNA) where: Base-Base interactions energy: -359.746 where: short stacking energy: -126.982 Base-Backbone interact. energy: -0.148 local terms energy: -121.917325 where: bonds (distance) C4'-P energy: -26.861 bonds (distance) P-C4' energy: -17.127 flat angles C4'-P-C4' energy: -24.277 flat angles P-C4'-P energy: -16.029 tors. eta vs tors. theta energy: -37.624 Dist. restrs. and SS energy: 1.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -593.542917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.542917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.684671 (E_RNA) where: Base-Base interactions energy: -434.114 where: short stacking energy: -168.209 Base-Backbone interact. energy: -0.172 local terms energy: -159.398800 where: bonds (distance) C4'-P energy: -25.784 bonds (distance) P-C4' energy: -24.592 flat angles C4'-P-C4' energy: -35.211 flat angles P-C4'-P energy: -24.185 tors. eta vs tors. theta energy: -49.628 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -583.834149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.834149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.986724 (E_RNA) where: Base-Base interactions energy: -429.249 where: short stacking energy: -165.097 Base-Backbone interact. energy: -0.000 local terms energy: -154.737828 where: bonds (distance) C4'-P energy: -23.390 bonds (distance) P-C4' energy: -26.592 flat angles C4'-P-C4' energy: -31.417 flat angles P-C4'-P energy: -24.689 tors. eta vs tors. theta energy: -48.650 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -582.808115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.808115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.912635 (E_RNA) where: Base-Base interactions energy: -421.029 where: short stacking energy: -160.255 Base-Backbone interact. energy: -0.001 local terms energy: -162.373685 where: bonds (distance) C4'-P energy: -29.829 bonds (distance) P-C4' energy: -33.774 flat angles C4'-P-C4' energy: -26.869 flat angles P-C4'-P energy: -21.661 tors. eta vs tors. theta energy: -50.241 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.490 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -579.608311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.608311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.013328 (E_RNA) where: Base-Base interactions energy: -424.908 where: short stacking energy: -161.831 Base-Backbone interact. energy: -0.000 local terms energy: -155.104835 where: bonds (distance) C4'-P energy: -25.568 bonds (distance) P-C4' energy: -22.291 flat angles C4'-P-C4' energy: -30.822 flat angles P-C4'-P energy: -25.672 tors. eta vs tors. theta energy: -50.752 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -582.919166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.919166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.083715 (E_RNA) where: Base-Base interactions energy: -422.541 where: short stacking energy: -162.133 Base-Backbone interact. energy: -0.002 local terms energy: -160.541098 where: bonds (distance) C4'-P energy: -28.909 bonds (distance) P-C4' energy: -29.442 flat angles C4'-P-C4' energy: -30.409 flat angles P-C4'-P energy: -22.830 tors. eta vs tors. theta energy: -48.952 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -566.811833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.811833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.402352 (E_RNA) where: Base-Base interactions energy: -415.791 where: short stacking energy: -160.811 Base-Backbone interact. energy: -0.002 local terms energy: -151.984320 where: bonds (distance) C4'-P energy: -23.349 bonds (distance) P-C4' energy: -21.290 flat angles C4'-P-C4' energy: -33.684 flat angles P-C4'-P energy: -23.582 tors. eta vs tors. theta energy: -50.079 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.375 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -557.643871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.643871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.782034 (E_RNA) where: Base-Base interactions energy: -407.275 where: short stacking energy: -153.200 Base-Backbone interact. energy: -0.005 local terms energy: -150.501644 where: bonds (distance) C4'-P energy: -19.823 bonds (distance) P-C4' energy: -30.135 flat angles C4'-P-C4' energy: -29.991 flat angles P-C4'-P energy: -24.041 tors. eta vs tors. theta energy: -46.511 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -547.475321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.475321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.750529 (E_RNA) where: Base-Base interactions energy: -408.521 where: short stacking energy: -152.538 Base-Backbone interact. energy: -0.010 local terms energy: -139.301380 where: bonds (distance) C4'-P energy: -24.246 bonds (distance) P-C4' energy: -16.480 flat angles C4'-P-C4' energy: -32.226 flat angles P-C4'-P energy: -19.531 tors. eta vs tors. theta energy: -46.818 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.082 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -547.452454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.452454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.715659 (E_RNA) where: Base-Base interactions energy: -396.419 where: short stacking energy: -148.125 Base-Backbone interact. energy: -0.001 local terms energy: -151.295210 where: bonds (distance) C4'-P energy: -27.349 bonds (distance) P-C4' energy: -27.153 flat angles C4'-P-C4' energy: -32.520 flat angles P-C4'-P energy: -18.145 tors. eta vs tors. theta energy: -46.127 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: 10, replica: 9 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -489.815355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.815355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.516126 (E_RNA) where: Base-Base interactions energy: -358.091 where: short stacking energy: -131.055 Base-Backbone interact. energy: -0.510 local terms energy: -132.914863 where: bonds (distance) C4'-P energy: -27.399 bonds (distance) P-C4' energy: -25.420 flat angles C4'-P-C4' energy: -23.885 flat angles P-C4'-P energy: -18.860 tors. eta vs tors. theta energy: -37.351 Dist. restrs. and SS energy: 1.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -603.098396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.098396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.528336 (E_RNA) where: Base-Base interactions energy: -440.356 where: short stacking energy: -167.776 Base-Backbone interact. energy: -0.001 local terms energy: -163.171483 where: bonds (distance) C4'-P energy: -26.168 bonds (distance) P-C4' energy: -28.213 flat angles C4'-P-C4' energy: -33.120 flat angles P-C4'-P energy: -26.257 tors. eta vs tors. theta energy: -49.414 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -592.819299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.819299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.959240 (E_RNA) where: Base-Base interactions energy: -438.563 where: short stacking energy: -169.329 Base-Backbone interact. energy: -0.000 local terms energy: -155.942889 where: bonds (distance) C4'-P energy: -20.988 bonds (distance) P-C4' energy: -28.187 flat angles C4'-P-C4' energy: -32.291 flat angles P-C4'-P energy: -25.008 tors. eta vs tors. theta energy: -49.468 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.547 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -579.510793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.510793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.546199 (E_RNA) where: Base-Base interactions energy: -414.872 where: short stacking energy: -158.753 Base-Backbone interact. energy: -0.001 local terms energy: -164.673435 where: bonds (distance) C4'-P energy: -26.678 bonds (distance) P-C4' energy: -31.118 flat angles C4'-P-C4' energy: -33.170 flat angles P-C4'-P energy: -24.228 tors. eta vs tors. theta energy: -49.480 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -570.801536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.801536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.029270 (E_RNA) where: Base-Base interactions energy: -422.536 where: short stacking energy: -160.397 Base-Backbone interact. energy: -0.001 local terms energy: -148.492653 where: bonds (distance) C4'-P energy: -20.379 bonds (distance) P-C4' energy: -26.012 flat angles C4'-P-C4' energy: -33.805 flat angles P-C4'-P energy: -21.366 tors. eta vs tors. theta energy: -46.931 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -582.518697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.518697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.891840 (E_RNA) where: Base-Base interactions energy: -431.623 where: short stacking energy: -164.752 Base-Backbone interact. energy: -0.007 local terms energy: -151.261927 where: bonds (distance) C4'-P energy: -21.855 bonds (distance) P-C4' energy: -24.203 flat angles C4'-P-C4' energy: -30.821 flat angles P-C4'-P energy: -26.536 tors. eta vs tors. theta energy: -47.848 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: 1 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -558.239475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.239475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.613214 (E_RNA) where: Base-Base interactions energy: -422.774 where: short stacking energy: -158.062 Base-Backbone interact. energy: -0.008 local terms energy: -135.831186 where: bonds (distance) C4'-P energy: -21.229 bonds (distance) P-C4' energy: -22.652 flat angles C4'-P-C4' energy: -24.287 flat angles P-C4'-P energy: -18.619 tors. eta vs tors. theta energy: -49.045 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -545.818196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.818196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.935563 (E_RNA) where: Base-Base interactions energy: -407.754 where: short stacking energy: -151.757 Base-Backbone interact. energy: -0.003 local terms energy: -138.179080 where: bonds (distance) C4'-P energy: -28.098 bonds (distance) P-C4' energy: -16.328 flat angles C4'-P-C4' energy: -27.415 flat angles P-C4'-P energy: -19.390 tors. eta vs tors. theta energy: -46.948 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: 6 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -551.533181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.533181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.146160 (E_RNA) where: Base-Base interactions energy: -411.790 where: short stacking energy: -155.876 Base-Backbone interact. energy: -0.186 local terms energy: -140.170981 where: bonds (distance) C4'-P energy: -21.581 bonds (distance) P-C4' energy: -22.628 flat angles C4'-P-C4' energy: -23.167 flat angles P-C4'-P energy: -23.599 tors. eta vs tors. theta energy: -49.196 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -544.817609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.817609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.726088 (E_RNA) where: Base-Base interactions energy: -400.507 where: short stacking energy: -152.043 Base-Backbone interact. energy: -0.003 local terms energy: -145.985930 where: bonds (distance) C4'-P energy: -27.838 bonds (distance) P-C4' energy: -22.959 flat angles C4'-P-C4' energy: -31.720 flat angles P-C4'-P energy: -17.966 tors. eta vs tors. theta energy: -45.503 Dist. restrs. and SS energy: 0.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.770 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -487.464432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.464432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.189176 (E_RNA) where: Base-Base interactions energy: -365.245 where: short stacking energy: -136.592 Base-Backbone interact. energy: 6.401 local terms energy: -129.345030 where: bonds (distance) C4'-P energy: -22.418 bonds (distance) P-C4' energy: -23.115 flat angles C4'-P-C4' energy: -23.241 flat angles P-C4'-P energy: -20.732 tors. eta vs tors. theta energy: -39.839 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -598.166613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.166613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.304644 (E_RNA) where: Base-Base interactions energy: -428.553 where: short stacking energy: -164.191 Base-Backbone interact. energy: -0.001 local terms energy: -170.068625 where: bonds (distance) C4'-P energy: -28.153 bonds (distance) P-C4' energy: -34.747 flat angles C4'-P-C4' energy: -33.277 flat angles P-C4'-P energy: -23.358 tors. eta vs tors. theta energy: -50.534 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.318 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -597.108240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.108240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.120633 (E_RNA) where: Base-Base interactions energy: -434.800 where: short stacking energy: -164.383 Base-Backbone interact. energy: -0.126 local terms energy: -162.651841 where: bonds (distance) C4'-P energy: -28.031 bonds (distance) P-C4' energy: -28.193 flat angles C4'-P-C4' energy: -35.992 flat angles P-C4'-P energy: -19.741 tors. eta vs tors. theta energy: -50.694 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.457 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -575.308836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.308836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.448899 (E_RNA) where: Base-Base interactions energy: -420.999 where: short stacking energy: -158.706 Base-Backbone interact. energy: -0.123 local terms energy: -154.326678 where: bonds (distance) C4'-P energy: -21.664 bonds (distance) P-C4' energy: -31.725 flat angles C4'-P-C4' energy: -28.619 flat angles P-C4'-P energy: -24.252 tors. eta vs tors. theta energy: -48.067 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -564.206428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.206428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.977547 (E_RNA) where: Base-Base interactions energy: -405.374 where: short stacking energy: -152.958 Base-Backbone interact. energy: -0.001 local terms energy: -159.603130 where: bonds (distance) C4'-P energy: -26.496 bonds (distance) P-C4' energy: -32.051 flat angles C4'-P-C4' energy: -31.840 flat angles P-C4'-P energy: -20.596 tors. eta vs tors. theta energy: -48.621 Dist. restrs. and SS energy: 0.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -570.524426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.524426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.611625 (E_RNA) where: Base-Base interactions energy: -420.687 where: short stacking energy: -160.903 Base-Backbone interact. energy: -0.004 local terms energy: -149.920901 where: bonds (distance) C4'-P energy: -23.175 bonds (distance) P-C4' energy: -20.161 flat angles C4'-P-C4' energy: -32.257 flat angles P-C4'-P energy: -22.663 tors. eta vs tors. theta energy: -51.665 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -566.433759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.433759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.860422 (E_RNA) where: Base-Base interactions energy: -412.274 where: short stacking energy: -158.252 Base-Backbone interact. energy: -0.416 local terms energy: -154.170495 where: bonds (distance) C4'-P energy: -28.889 bonds (distance) P-C4' energy: -30.656 flat angles C4'-P-C4' energy: -30.080 flat angles P-C4'-P energy: -15.185 tors. eta vs tors. theta energy: -49.360 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -554.571177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.571177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.802029 (E_RNA) where: Base-Base interactions energy: -414.226 where: short stacking energy: -157.874 Base-Backbone interact. energy: -0.001 local terms energy: -140.575394 where: bonds (distance) C4'-P energy: -23.213 bonds (distance) P-C4' energy: -21.797 flat angles C4'-P-C4' energy: -27.729 flat angles P-C4'-P energy: -20.213 tors. eta vs tors. theta energy: -47.622 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: 5 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -530.962656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.962656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.472865 (E_RNA) where: Base-Base interactions energy: -387.728 where: short stacking energy: -143.295 Base-Backbone interact. energy: -0.035 local terms energy: -143.709531 where: bonds (distance) C4'-P energy: -22.814 bonds (distance) P-C4' energy: -24.655 flat angles C4'-P-C4' energy: -26.364 flat angles P-C4'-P energy: -26.012 tors. eta vs tors. theta energy: -43.864 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -534.857090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.857090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.339784 (E_RNA) where: Base-Base interactions energy: -396.512 where: short stacking energy: -146.101 Base-Backbone interact. energy: -0.004 local terms energy: -139.675421 where: bonds (distance) C4'-P energy: -22.673 bonds (distance) P-C4' energy: -25.237 flat angles C4'-P-C4' energy: -21.847 flat angles P-C4'-P energy: -21.802 tors. eta vs tors. theta energy: -48.116 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.851 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -477.170525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.170525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.439225 (E_RNA) where: Base-Base interactions energy: -358.241 where: short stacking energy: -130.255 Base-Backbone interact. energy: 0.668 local terms energy: -119.866891 where: bonds (distance) C4'-P energy: -21.813 bonds (distance) P-C4' energy: -20.313 flat angles C4'-P-C4' energy: -22.703 flat angles P-C4'-P energy: -19.756 tors. eta vs tors. theta energy: -35.282 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: 3 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -601.240663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.240663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.586094 (E_RNA) where: Base-Base interactions energy: -433.928 where: short stacking energy: -166.669 Base-Backbone interact. energy: -0.001 local terms energy: -167.657600 where: bonds (distance) C4'-P energy: -28.386 bonds (distance) P-C4' energy: -29.836 flat angles C4'-P-C4' energy: -33.089 flat angles P-C4'-P energy: -25.518 tors. eta vs tors. theta energy: -50.828 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -588.721820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.721820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.855001 (E_RNA) where: Base-Base interactions energy: -431.102 where: short stacking energy: -162.961 Base-Backbone interact. energy: -0.001 local terms energy: -158.761656 where: bonds (distance) C4'-P energy: -31.148 bonds (distance) P-C4' energy: -24.956 flat angles C4'-P-C4' energy: -29.626 flat angles P-C4'-P energy: -24.720 tors. eta vs tors. theta energy: -48.311 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.009 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -579.798181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.798181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.030629 (E_RNA) where: Base-Base interactions energy: -417.700 where: short stacking energy: -159.052 Base-Backbone interact. energy: -0.002 local terms energy: -162.328531 where: bonds (distance) C4'-P energy: -25.830 bonds (distance) P-C4' energy: -30.819 flat angles C4'-P-C4' energy: -32.257 flat angles P-C4'-P energy: -24.375 tors. eta vs tors. theta energy: -49.048 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: 4, replica: 4 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -580.895750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.895750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.108773 (E_RNA) where: Base-Base interactions energy: -419.633 where: short stacking energy: -159.396 Base-Backbone interact. energy: -0.001 local terms energy: -161.475390 where: bonds (distance) C4'-P energy: -30.163 bonds (distance) P-C4' energy: -25.686 flat angles C4'-P-C4' energy: -30.152 flat angles P-C4'-P energy: -26.137 tors. eta vs tors. theta energy: -49.337 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: 8 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -568.942381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.942381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.047751 (E_RNA) where: Base-Base interactions energy: -425.072 where: short stacking energy: -159.525 Base-Backbone interact. energy: -0.002 local terms energy: -144.138345 where: bonds (distance) C4'-P energy: -21.909 bonds (distance) P-C4' energy: -21.658 flat angles C4'-P-C4' energy: -32.707 flat angles P-C4'-P energy: -19.308 tors. eta vs tors. theta energy: -48.556 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.164 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -559.906181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.906181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.615612 (E_RNA) where: Base-Base interactions energy: -415.846 where: short stacking energy: -157.201 Base-Backbone interact. energy: -0.002 local terms energy: -144.767617 where: bonds (distance) C4'-P energy: -15.450 bonds (distance) P-C4' energy: -24.943 flat angles C4'-P-C4' energy: -29.127 flat angles P-C4'-P energy: -25.766 tors. eta vs tors. theta energy: -49.481 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: 7, replica: 6 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -553.035108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.035108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.463876 (E_RNA) where: Base-Base interactions energy: -407.129 where: short stacking energy: -151.497 Base-Backbone interact. energy: -0.001 local terms energy: -147.070795 where: bonds (distance) C4'-P energy: -22.630 bonds (distance) P-C4' energy: -25.264 flat angles C4'-P-C4' energy: -27.508 flat angles P-C4'-P energy: -22.136 tors. eta vs tors. theta energy: -49.533 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.737 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -520.999143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.999143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.623892 (E_RNA) where: Base-Base interactions energy: -392.876 where: short stacking energy: -146.131 Base-Backbone interact. energy: -0.011 local terms energy: -128.737420 where: bonds (distance) C4'-P energy: -12.860 bonds (distance) P-C4' energy: -28.590 flat angles C4'-P-C4' energy: -29.603 flat angles P-C4'-P energy: -13.546 tors. eta vs tors. theta energy: -44.139 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -527.322667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.322667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.511920 (E_RNA) where: Base-Base interactions energy: -397.891 where: short stacking energy: -146.584 Base-Backbone interact. energy: -0.107 local terms energy: -129.513754 where: bonds (distance) C4'-P energy: -13.853 bonds (distance) P-C4' energy: -23.152 flat angles C4'-P-C4' energy: -28.815 flat angles P-C4'-P energy: -17.769 tors. eta vs tors. theta energy: -45.924 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: 9 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -483.467553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.467553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.599807 (E_RNA) where: Base-Base interactions energy: -370.202 where: short stacking energy: -134.389 Base-Backbone interact. energy: -0.451 local terms energy: -114.947357 where: bonds (distance) C4'-P energy: -18.446 bonds (distance) P-C4' energy: -23.379 flat angles C4'-P-C4' energy: -25.992 flat angles P-C4'-P energy: -11.865 tors. eta vs tors. theta energy: -35.265 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: 1, replica: 10 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -588.012097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.012097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.047988 (E_RNA) where: Base-Base interactions energy: -430.659 where: short stacking energy: -167.713 Base-Backbone interact. energy: -0.046 local terms energy: -158.138212 where: bonds (distance) C4'-P energy: -27.843 bonds (distance) P-C4' energy: -26.450 flat angles C4'-P-C4' energy: -34.305 flat angles P-C4'-P energy: -18.628 tors. eta vs tors. theta energy: -50.913 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.794 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -596.027680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.027680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.239259 (E_RNA) where: Base-Base interactions energy: -430.285 where: short stacking energy: -162.110 Base-Backbone interact. energy: -0.041 local terms energy: -165.913329 where: bonds (distance) C4'-P energy: -26.289 bonds (distance) P-C4' energy: -28.881 flat angles C4'-P-C4' energy: -33.270 flat angles P-C4'-P energy: -28.145 tors. eta vs tors. theta energy: -49.328 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -586.677229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.677229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.809499 (E_RNA) where: Base-Base interactions energy: -419.100 where: short stacking energy: -157.411 Base-Backbone interact. energy: -0.047 local terms energy: -167.662220 where: bonds (distance) C4'-P energy: -21.716 bonds (distance) P-C4' energy: -34.101 flat angles C4'-P-C4' energy: -33.159 flat angles P-C4'-P energy: -26.475 tors. eta vs tors. theta energy: -52.211 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -572.787326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.787326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.109574 (E_RNA) where: Base-Base interactions energy: -417.960 where: short stacking energy: -156.528 Base-Backbone interact. energy: -0.213 local terms energy: -154.937023 where: bonds (distance) C4'-P energy: -25.355 bonds (distance) P-C4' energy: -27.609 flat angles C4'-P-C4' energy: -27.904 flat angles P-C4'-P energy: -25.205 tors. eta vs tors. theta energy: -48.864 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: 1 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -572.472551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.472551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.955563 (E_RNA) where: Base-Base interactions energy: -417.622 where: short stacking energy: -159.915 Base-Backbone interact. energy: -0.000 local terms energy: -155.333452 where: bonds (distance) C4'-P energy: -26.562 bonds (distance) P-C4' energy: -24.250 flat angles C4'-P-C4' energy: -34.026 flat angles P-C4'-P energy: -21.160 tors. eta vs tors. theta energy: -49.334 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: 8 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -554.872199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.872199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.041672 (E_RNA) where: Base-Base interactions energy: -411.889 where: short stacking energy: -156.219 Base-Backbone interact. energy: -0.000 local terms energy: -143.520686 where: bonds (distance) C4'-P energy: -19.201 bonds (distance) P-C4' energy: -26.052 flat angles C4'-P-C4' energy: -28.117 flat angles P-C4'-P energy: -22.282 tors. eta vs tors. theta energy: -47.868 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.369 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -542.605062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.605062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.983119 (E_RNA) where: Base-Base interactions energy: -392.866 where: short stacking energy: -146.628 Base-Backbone interact. energy: -0.005 local terms energy: -150.112061 where: bonds (distance) C4'-P energy: -29.071 bonds (distance) P-C4' energy: -25.423 flat angles C4'-P-C4' energy: -28.209 flat angles P-C4'-P energy: -20.973 tors. eta vs tors. theta energy: -46.436 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: 6 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -560.240275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.240275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.412257 (E_RNA) where: Base-Base interactions energy: -422.018 where: short stacking energy: -156.918 Base-Backbone interact. energy: -0.001 local terms energy: -138.393776 where: bonds (distance) C4'-P energy: -25.752 bonds (distance) P-C4' energy: -17.736 flat angles C4'-P-C4' energy: -24.123 flat angles P-C4'-P energy: -24.036 tors. eta vs tors. theta energy: -46.748 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -515.319069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.319069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.762367 (E_RNA) where: Base-Base interactions energy: -385.546 where: short stacking energy: -143.318 Base-Backbone interact. energy: 0.079 local terms energy: -131.295117 where: bonds (distance) C4'-P energy: -25.289 bonds (distance) P-C4' energy: -10.889 flat angles C4'-P-C4' energy: -26.112 flat angles P-C4'-P energy: -21.381 tors. eta vs tors. theta energy: -47.624 Dist. restrs. and SS energy: 1.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -473.204735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.204735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.891538 (E_RNA) where: Base-Base interactions energy: -350.909 where: short stacking energy: -124.752 Base-Backbone interact. energy: -1.082 local terms energy: -126.900442 where: bonds (distance) C4'-P energy: -28.279 bonds (distance) P-C4' energy: -19.828 flat angles C4'-P-C4' energy: -25.966 flat angles P-C4'-P energy: -15.762 tors. eta vs tors. theta energy: -37.065 Dist. restrs. and SS energy: 5.687 (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: 10 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -589.977116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.977116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.425385 (E_RNA) where: Base-Base interactions energy: -420.960 where: short stacking energy: -160.243 Base-Backbone interact. energy: -0.161 local terms energy: -170.654153 where: bonds (distance) C4'-P energy: -31.566 bonds (distance) P-C4' energy: -31.303 flat angles C4'-P-C4' energy: -33.921 flat angles P-C4'-P energy: -24.223 tors. eta vs tors. theta energy: -49.642 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.350 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -594.636516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.636516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.705062 (E_RNA) where: Base-Base interactions energy: -439.816 where: short stacking energy: -168.024 Base-Backbone interact. energy: -0.001 local terms energy: -154.887818 where: bonds (distance) C4'-P energy: -27.052 bonds (distance) P-C4' energy: -23.008 flat angles C4'-P-C4' energy: -30.080 flat angles P-C4'-P energy: -24.628 tors. eta vs tors. theta energy: -50.119 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -589.570938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.570938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.883491 (E_RNA) where: Base-Base interactions energy: -433.080 where: short stacking energy: -168.463 Base-Backbone interact. energy: -0.000 local terms energy: -156.802594 where: bonds (distance) C4'-P energy: -22.007 bonds (distance) P-C4' energy: -28.915 flat angles C4'-P-C4' energy: -33.149 flat angles P-C4'-P energy: -24.461 tors. eta vs tors. theta energy: -48.271 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -583.620489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.620489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.886609 (E_RNA) where: Base-Base interactions energy: -423.425 where: short stacking energy: -159.538 Base-Backbone interact. energy: -0.002 local terms energy: -160.459052 where: bonds (distance) C4'-P energy: -24.203 bonds (distance) P-C4' energy: -25.686 flat angles C4'-P-C4' energy: -32.750 flat angles P-C4'-P energy: -27.371 tors. eta vs tors. theta energy: -50.450 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -586.575327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.575327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.732749 (E_RNA) where: Base-Base interactions energy: -430.811 where: short stacking energy: -166.552 Base-Backbone interact. energy: -0.001 local terms energy: -155.920647 where: bonds (distance) C4'-P energy: -26.413 bonds (distance) P-C4' energy: -26.415 flat angles C4'-P-C4' energy: -31.020 flat angles P-C4'-P energy: -21.424 tors. eta vs tors. theta energy: -50.648 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -551.952252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.952252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.144003 (E_RNA) where: Base-Base interactions energy: -411.969 where: short stacking energy: -156.437 Base-Backbone interact. energy: -0.290 local terms energy: -140.107804 where: bonds (distance) C4'-P energy: -18.497 bonds (distance) P-C4' energy: -21.403 flat angles C4'-P-C4' energy: -31.070 flat angles P-C4'-P energy: -19.731 tors. eta vs tors. theta energy: -49.407 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.223 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -551.589826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.589826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.059261 (E_RNA) where: Base-Base interactions energy: -404.222 where: short stacking energy: -154.839 Base-Backbone interact. energy: -0.025 local terms energy: -147.812131 where: bonds (distance) C4'-P energy: -24.910 bonds (distance) P-C4' energy: -25.341 flat angles C4'-P-C4' energy: -28.720 flat angles P-C4'-P energy: -20.648 tors. eta vs tors. theta energy: -48.192 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -546.654817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.654817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.218760 (E_RNA) where: Base-Base interactions energy: -411.858 where: short stacking energy: -153.595 Base-Backbone interact. energy: -0.239 local terms energy: -135.121825 where: bonds (distance) C4'-P energy: -27.049 bonds (distance) P-C4' energy: -16.326 flat angles C4'-P-C4' energy: -26.578 flat angles P-C4'-P energy: -17.742 tors. eta vs tors. theta energy: -47.427 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: 5 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -535.949868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.949868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.468917 (E_RNA) where: Base-Base interactions energy: -402.606 where: short stacking energy: -152.140 Base-Backbone interact. energy: 0.004 local terms energy: -133.867091 where: bonds (distance) C4'-P energy: -27.488 bonds (distance) P-C4' energy: -8.028 flat angles C4'-P-C4' energy: -30.078 flat angles P-C4'-P energy: -21.530 tors. eta vs tors. theta energy: -46.743 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: 10, replica: 9 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -478.653652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.653652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.233198 (E_RNA) where: Base-Base interactions energy: -345.560 where: short stacking energy: -121.714 Base-Backbone interact. energy: -1.477 local terms energy: -134.196659 where: bonds (distance) C4'-P energy: -24.768 bonds (distance) P-C4' energy: -28.324 flat angles C4'-P-C4' energy: -26.874 flat angles P-C4'-P energy: -15.986 tors. eta vs tors. theta energy: -38.245 Dist. restrs. and SS energy: 2.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -594.511769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.511769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.981037 (E_RNA) where: Base-Base interactions energy: -426.251 where: short stacking energy: -163.262 Base-Backbone interact. energy: -0.049 local terms energy: -168.907111 where: bonds (distance) C4'-P energy: -31.173 bonds (distance) P-C4' energy: -28.308 flat angles C4'-P-C4' energy: -30.740 flat angles P-C4'-P energy: -27.659 tors. eta vs tors. theta energy: -51.027 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.226 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -589.692898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.692898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.026770 (E_RNA) where: Base-Base interactions energy: -430.203 where: short stacking energy: -163.899 Base-Backbone interact. energy: -0.004 local terms energy: -159.819846 where: bonds (distance) C4'-P energy: -26.853 bonds (distance) P-C4' energy: -24.854 flat angles C4'-P-C4' energy: -31.593 flat angles P-C4'-P energy: -24.249 tors. eta vs tors. theta energy: -52.270 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: 3, replica: 2 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -583.834551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.834551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.363641 (E_RNA) where: Base-Base interactions energy: -426.382 where: short stacking energy: -163.025 Base-Backbone interact. energy: -0.124 local terms energy: -157.857027 where: bonds (distance) C4'-P energy: -22.559 bonds (distance) P-C4' energy: -29.242 flat angles C4'-P-C4' energy: -33.577 flat angles P-C4'-P energy: -21.315 tors. eta vs tors. theta energy: -51.164 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: 4, replica: 3 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -595.177368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.177368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.508880 (E_RNA) where: Base-Base interactions energy: -429.937 where: short stacking energy: -162.537 Base-Backbone interact. energy: -0.001 local terms energy: -165.570555 where: bonds (distance) C4'-P energy: -33.761 bonds (distance) P-C4' energy: -27.867 flat angles C4'-P-C4' energy: -32.997 flat angles P-C4'-P energy: -19.646 tors. eta vs tors. theta energy: -51.299 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -572.050269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.050269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.505969 (E_RNA) where: Base-Base interactions energy: -422.985 where: short stacking energy: -165.627 Base-Backbone interact. energy: -0.000 local terms energy: -149.520830 where: bonds (distance) C4'-P energy: -17.811 bonds (distance) P-C4' energy: -27.123 flat angles C4'-P-C4' energy: -33.213 flat angles P-C4'-P energy: -22.749 tors. eta vs tors. theta energy: -48.624 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: 6, replica: 8 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -559.746483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.746483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.215751 (E_RNA) where: Base-Base interactions energy: -404.825 where: short stacking energy: -149.324 Base-Backbone interact. energy: -0.000 local terms energy: -155.390774 where: bonds (distance) C4'-P energy: -22.995 bonds (distance) P-C4' energy: -28.951 flat angles C4'-P-C4' energy: -29.561 flat angles P-C4'-P energy: -25.307 tors. eta vs tors. theta energy: -48.577 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -570.464685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.464685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.958909 (E_RNA) where: Base-Base interactions energy: -417.184 where: short stacking energy: -160.463 Base-Backbone interact. energy: -0.001 local terms energy: -153.773444 where: bonds (distance) C4'-P energy: -27.158 bonds (distance) P-C4' energy: -18.362 flat angles C4'-P-C4' energy: -30.370 flat angles P-C4'-P energy: -26.918 tors. eta vs tors. theta energy: -50.965 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -546.010742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.010742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.373977 (E_RNA) where: Base-Base interactions energy: -407.174 where: short stacking energy: -151.830 Base-Backbone interact. energy: -0.179 local terms energy: -139.021350 where: bonds (distance) C4'-P energy: -17.953 bonds (distance) P-C4' energy: -22.365 flat angles C4'-P-C4' energy: -30.878 flat angles P-C4'-P energy: -21.455 tors. eta vs tors. theta energy: -46.371 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -539.623874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.623874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.977249 (E_RNA) where: Base-Base interactions energy: -394.361 where: short stacking energy: -145.375 Base-Backbone interact. energy: -0.047 local terms energy: -145.568420 where: bonds (distance) C4'-P energy: -21.283 bonds (distance) P-C4' energy: -23.347 flat angles C4'-P-C4' energy: -31.618 flat angles P-C4'-P energy: -22.524 tors. eta vs tors. theta energy: -46.796 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -497.821727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.821727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.263608 (E_RNA) where: Base-Base interactions energy: -371.037 where: short stacking energy: -137.851 Base-Backbone interact. energy: 0.351 local terms energy: -127.577404 where: bonds (distance) C4'-P energy: -25.799 bonds (distance) P-C4' energy: -19.066 flat angles C4'-P-C4' energy: -25.160 flat angles P-C4'-P energy: -20.549 tors. eta vs tors. theta energy: -37.003 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: 10 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -591.598730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.598730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.674083 (E_RNA) where: Base-Base interactions energy: -428.290 where: short stacking energy: -159.598 Base-Backbone interact. energy: -0.001 local terms energy: -163.383494 where: bonds (distance) C4'-P energy: -31.038 bonds (distance) P-C4' energy: -26.967 flat angles C4'-P-C4' energy: -32.516 flat angles P-C4'-P energy: -22.332 tors. eta vs tors. theta energy: -50.531 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -593.283946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.283946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.348697 (E_RNA) where: Base-Base interactions energy: -428.050 where: short stacking energy: -162.509 Base-Backbone interact. energy: -0.041 local terms energy: -165.257249 where: bonds (distance) C4'-P energy: -29.406 bonds (distance) P-C4' energy: -29.539 flat angles C4'-P-C4' energy: -32.297 flat angles P-C4'-P energy: -24.015 tors. eta vs tors. theta energy: -50.000 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -587.934390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.934390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.132719 (E_RNA) where: Base-Base interactions energy: -429.761 where: short stacking energy: -162.901 Base-Backbone interact. energy: -0.001 local terms energy: -158.370637 where: bonds (distance) C4'-P energy: -25.580 bonds (distance) P-C4' energy: -23.097 flat angles C4'-P-C4' energy: -33.348 flat angles P-C4'-P energy: -28.157 tors. eta vs tors. theta energy: -48.189 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -581.306212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.306212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.758550 (E_RNA) where: Base-Base interactions energy: -418.755 where: short stacking energy: -162.447 Base-Backbone interact. energy: -0.001 local terms energy: -163.002478 where: bonds (distance) C4'-P energy: -28.049 bonds (distance) P-C4' energy: -27.454 flat angles C4'-P-C4' energy: -29.413 flat angles P-C4'-P energy: -26.073 tors. eta vs tors. theta energy: -52.013 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -578.003297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.003297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.294263 (E_RNA) where: Base-Base interactions energy: -423.738 where: short stacking energy: -159.053 Base-Backbone interact. energy: -0.004 local terms energy: -154.552849 where: bonds (distance) C4'-P energy: -21.937 bonds (distance) P-C4' energy: -26.746 flat angles C4'-P-C4' energy: -32.238 flat angles P-C4'-P energy: -25.140 tors. eta vs tors. theta energy: -48.493 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -561.860133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.860133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.146574 (E_RNA) where: Base-Base interactions energy: -415.488 where: short stacking energy: -157.519 Base-Backbone interact. energy: -0.001 local terms energy: -146.657167 where: bonds (distance) C4'-P energy: -15.208 bonds (distance) P-C4' energy: -28.406 flat angles C4'-P-C4' energy: -33.420 flat angles P-C4'-P energy: -19.620 tors. eta vs tors. theta energy: -50.003 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -553.728985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.728985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.894727 (E_RNA) where: Base-Base interactions energy: -410.365 where: short stacking energy: -151.839 Base-Backbone interact. energy: -0.000 local terms energy: -144.405905 where: bonds (distance) C4'-P energy: -20.913 bonds (distance) P-C4' energy: -26.204 flat angles C4'-P-C4' energy: -27.080 flat angles P-C4'-P energy: -21.041 tors. eta vs tors. theta energy: -49.169 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.877 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -533.476765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.476765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.950357 (E_RNA) where: Base-Base interactions energy: -395.114 where: short stacking energy: -150.572 Base-Backbone interact. energy: -0.002 local terms energy: -138.835119 where: bonds (distance) C4'-P energy: -24.538 bonds (distance) P-C4' energy: -24.286 flat angles C4'-P-C4' energy: -29.763 flat angles P-C4'-P energy: -17.223 tors. eta vs tors. theta energy: -43.026 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -545.819193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.819193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.194864 (E_RNA) where: Base-Base interactions energy: -406.336 where: short stacking energy: -152.783 Base-Backbone interact. energy: -0.002 local terms energy: -139.857127 where: bonds (distance) C4'-P energy: -21.458 bonds (distance) P-C4' energy: -16.854 flat angles C4'-P-C4' energy: -33.452 flat angles P-C4'-P energy: -17.936 tors. eta vs tors. theta energy: -50.158 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: 10, replica: 9 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -499.730741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.730741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.191396 (E_RNA) where: Base-Base interactions energy: -384.349 where: short stacking energy: -140.838 Base-Backbone interact. energy: 0.461 local terms energy: -116.303803 where: bonds (distance) C4'-P energy: -14.840 bonds (distance) P-C4' energy: -18.204 flat angles C4'-P-C4' energy: -27.248 flat angles P-C4'-P energy: -13.368 tors. eta vs tors. theta energy: -42.644 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: 4 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -598.061725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.061725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.120058 (E_RNA) where: Base-Base interactions energy: -430.398 where: short stacking energy: -164.621 Base-Backbone interact. energy: -0.002 local terms energy: -167.720566 where: bonds (distance) C4'-P energy: -27.703 bonds (distance) P-C4' energy: -30.371 flat angles C4'-P-C4' energy: -34.408 flat angles P-C4'-P energy: -24.795 tors. eta vs tors. theta energy: -50.444 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -596.540439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.540439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.750993 (E_RNA) where: Base-Base interactions energy: -432.613 where: short stacking energy: -165.712 Base-Backbone interact. energy: -0.000 local terms energy: -164.137337 where: bonds (distance) C4'-P energy: -25.055 bonds (distance) P-C4' energy: -30.515 flat angles C4'-P-C4' energy: -30.961 flat angles P-C4'-P energy: -26.857 tors. eta vs tors. theta energy: -50.750 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: 3, replica: 3 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -587.645801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.645801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.766459 (E_RNA) where: Base-Base interactions energy: -428.103 where: short stacking energy: -161.395 Base-Backbone interact. energy: -0.003 local terms energy: -159.661057 where: bonds (distance) C4'-P energy: -25.187 bonds (distance) P-C4' energy: -23.680 flat angles C4'-P-C4' energy: -35.910 flat angles P-C4'-P energy: -22.951 tors. eta vs tors. theta energy: -51.933 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -575.651342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.651342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.718757 (E_RNA) where: Base-Base interactions energy: -422.668 where: short stacking energy: -156.779 Base-Backbone interact. energy: -0.000 local terms energy: -153.050409 where: bonds (distance) C4'-P energy: -23.370 bonds (distance) P-C4' energy: -16.182 flat angles C4'-P-C4' energy: -34.110 flat angles P-C4'-P energy: -28.426 tors. eta vs tors. theta energy: -50.962 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -573.335571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.335571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.709471 (E_RNA) where: Base-Base interactions energy: -413.618 where: short stacking energy: -160.396 Base-Backbone interact. energy: -0.004 local terms energy: -160.087998 where: bonds (distance) C4'-P energy: -27.407 bonds (distance) P-C4' energy: -26.839 flat angles C4'-P-C4' energy: -33.269 flat angles P-C4'-P energy: -24.441 tors. eta vs tors. theta energy: -48.131 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -575.963687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.963687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.368336 (E_RNA) where: Base-Base interactions energy: -421.119 where: short stacking energy: -164.636 Base-Backbone interact. energy: -0.000 local terms energy: -155.248486 where: bonds (distance) C4'-P energy: -31.634 bonds (distance) P-C4' energy: -21.210 flat angles C4'-P-C4' energy: -31.447 flat angles P-C4'-P energy: -19.586 tors. eta vs tors. theta energy: -51.372 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -546.978328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.978328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.293338 (E_RNA) where: Base-Base interactions energy: -403.037 where: short stacking energy: -149.529 Base-Backbone interact. energy: 0.668 local terms energy: -144.924906 where: bonds (distance) C4'-P energy: -17.947 bonds (distance) P-C4' energy: -25.963 flat angles C4'-P-C4' energy: -32.054 flat angles P-C4'-P energy: -20.583 tors. eta vs tors. theta energy: -48.378 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: 7 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -541.877957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.877957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.448920 (E_RNA) where: Base-Base interactions energy: -407.653 where: short stacking energy: -155.431 Base-Backbone interact. energy: -0.016 local terms energy: -134.780481 where: bonds (distance) C4'-P energy: -18.720 bonds (distance) P-C4' energy: -27.181 flat angles C4'-P-C4' energy: -26.285 flat angles P-C4'-P energy: -16.669 tors. eta vs tors. theta energy: -45.925 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: 9, replica: 5 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -547.099932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.099932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.407161 (E_RNA) where: Base-Base interactions energy: -397.200 where: short stacking energy: -155.748 Base-Backbone interact. energy: -0.001 local terms energy: -150.441859 where: bonds (distance) C4'-P energy: -26.604 bonds (distance) P-C4' energy: -24.406 flat angles C4'-P-C4' energy: -32.401 flat angles P-C4'-P energy: -17.042 tors. eta vs tors. theta energy: -49.989 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.236 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -499.722380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.722380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.749110 (E_RNA) where: Base-Base interactions energy: -361.772 where: short stacking energy: -132.601 Base-Backbone interact. energy: -0.527 local terms energy: -138.450280 where: bonds (distance) C4'-P energy: -21.769 bonds (distance) P-C4' energy: -29.027 flat angles C4'-P-C4' energy: -31.888 flat angles P-C4'-P energy: -19.922 tors. eta vs tors. theta energy: -35.843 Dist. restrs. and SS energy: 1.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -600.030817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.030817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.149313 (E_RNA) where: Base-Base interactions energy: -436.029 where: short stacking energy: -168.049 Base-Backbone interact. energy: -0.290 local terms energy: -163.830116 where: bonds (distance) C4'-P energy: -27.531 bonds (distance) P-C4' energy: -24.205 flat angles C4'-P-C4' energy: -32.938 flat angles P-C4'-P energy: -30.028 tors. eta vs tors. theta energy: -49.129 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: 3 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -598.331819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.331819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.620994 (E_RNA) where: Base-Base interactions energy: -432.717 where: short stacking energy: -166.618 Base-Backbone interact. energy: -0.001 local terms energy: -165.903570 where: bonds (distance) C4'-P energy: -28.528 bonds (distance) P-C4' energy: -28.248 flat angles C4'-P-C4' energy: -32.706 flat angles P-C4'-P energy: -24.147 tors. eta vs tors. theta energy: -52.275 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: 3, replica: 10 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -581.914904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.914904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.995496 (E_RNA) where: Base-Base interactions energy: -425.449 where: short stacking energy: -162.386 Base-Backbone interact. energy: -0.007 local terms energy: -156.539361 where: bonds (distance) C4'-P energy: -26.756 bonds (distance) P-C4' energy: -24.185 flat angles C4'-P-C4' energy: -31.850 flat angles P-C4'-P energy: -23.300 tors. eta vs tors. theta energy: -50.448 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -580.442993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.442993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.972828 (E_RNA) where: Base-Base interactions energy: -416.828 where: short stacking energy: -159.971 Base-Backbone interact. energy: -0.000 local terms energy: -164.144216 where: bonds (distance) C4'-P energy: -27.716 bonds (distance) P-C4' energy: -29.888 flat angles C4'-P-C4' energy: -30.917 flat angles P-C4'-P energy: -27.206 tors. eta vs tors. theta energy: -48.417 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -574.962409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.962409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.061783 (E_RNA) where: Base-Base interactions energy: -414.961 where: short stacking energy: -153.070 Base-Backbone interact. energy: -0.001 local terms energy: -160.100616 where: bonds (distance) C4'-P energy: -30.331 bonds (distance) P-C4' energy: -24.542 flat angles C4'-P-C4' energy: -31.329 flat angles P-C4'-P energy: -25.360 tors. eta vs tors. theta energy: -48.539 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -582.038204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.038204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.242675 (E_RNA) where: Base-Base interactions energy: -419.810 where: short stacking energy: -155.809 Base-Backbone interact. energy: -0.003 local terms energy: -162.429652 where: bonds (distance) C4'-P energy: -28.562 bonds (distance) P-C4' energy: -27.769 flat angles C4'-P-C4' energy: -33.854 flat angles P-C4'-P energy: -26.124 tors. eta vs tors. theta energy: -46.122 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -552.662653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.662653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.921089 (E_RNA) where: Base-Base interactions energy: -402.035 where: short stacking energy: -151.092 Base-Backbone interact. energy: -0.224 local terms energy: -150.662514 where: bonds (distance) C4'-P energy: -27.038 bonds (distance) P-C4' energy: -25.332 flat angles C4'-P-C4' energy: -33.434 flat angles P-C4'-P energy: -20.874 tors. eta vs tors. theta energy: -43.985 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -548.469775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.469775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.678578 (E_RNA) where: Base-Base interactions energy: -409.281 where: short stacking energy: -151.925 Base-Backbone interact. energy: -0.003 local terms energy: -139.394192 where: bonds (distance) C4'-P energy: -21.026 bonds (distance) P-C4' energy: -19.207 flat angles C4'-P-C4' energy: -29.386 flat angles P-C4'-P energy: -24.133 tors. eta vs tors. theta energy: -45.641 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -539.528439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.528439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.598668 (E_RNA) where: Base-Base interactions energy: -398.795 where: short stacking energy: -154.044 Base-Backbone interact. energy: 1.899 local terms energy: -143.177356 where: bonds (distance) C4'-P energy: -27.265 bonds (distance) P-C4' energy: -24.934 flat angles C4'-P-C4' energy: -21.004 flat angles P-C4'-P energy: -23.366 tors. eta vs tors. theta energy: -46.609 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.474 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -480.840665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.840665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.181392 (E_RNA) where: Base-Base interactions energy: -365.940 where: short stacking energy: -141.754 Base-Backbone interact. energy: -0.850 local terms energy: -115.391535 where: bonds (distance) C4'-P energy: -20.824 bonds (distance) P-C4' energy: -22.228 flat angles C4'-P-C4' energy: -26.906 flat angles P-C4'-P energy: -8.638 tors. eta vs tors. theta energy: -36.796 Dist. restrs. and SS energy: 1.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -603.233454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.233454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.259330 (E_RNA) where: Base-Base interactions energy: -440.144 where: short stacking energy: -168.522 Base-Backbone interact. energy: -0.001 local terms energy: -163.114649 where: bonds (distance) C4'-P energy: -23.158 bonds (distance) P-C4' energy: -29.891 flat angles C4'-P-C4' energy: -32.214 flat angles P-C4'-P energy: -25.542 tors. eta vs tors. theta energy: -52.310 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -594.442418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.442418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.596419 (E_RNA) where: Base-Base interactions energy: -426.773 where: short stacking energy: -161.757 Base-Backbone interact. energy: -0.001 local terms energy: -167.823023 where: bonds (distance) C4'-P energy: -25.999 bonds (distance) P-C4' energy: -32.694 flat angles C4'-P-C4' energy: -32.387 flat angles P-C4'-P energy: -24.654 tors. eta vs tors. theta energy: -52.089 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -602.463910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.463910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.548991 (E_RNA) where: Base-Base interactions energy: -435.511 where: short stacking energy: -166.263 Base-Backbone interact. energy: -0.001 local terms energy: -167.036977 where: bonds (distance) C4'-P energy: -30.200 bonds (distance) P-C4' energy: -29.603 flat angles C4'-P-C4' energy: -34.138 flat angles P-C4'-P energy: -21.744 tors. eta vs tors. theta energy: -51.352 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -572.435217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.435217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.821192 (E_RNA) where: Base-Base interactions energy: -418.729 where: short stacking energy: -158.361 Base-Backbone interact. energy: -0.123 local terms energy: -153.969428 where: bonds (distance) C4'-P energy: -24.822 bonds (distance) P-C4' energy: -26.073 flat angles C4'-P-C4' energy: -30.772 flat angles P-C4'-P energy: -20.793 tors. eta vs tors. theta energy: -51.510 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -578.233175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.233175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.597456 (E_RNA) where: Base-Base interactions energy: -414.841 where: short stacking energy: -162.957 Base-Backbone interact. energy: -0.043 local terms energy: -163.713535 where: bonds (distance) C4'-P energy: -26.934 bonds (distance) P-C4' energy: -31.827 flat angles C4'-P-C4' energy: -32.659 flat angles P-C4'-P energy: -22.463 tors. eta vs tors. theta energy: -49.830 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -568.349170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.349170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.130248 (E_RNA) where: Base-Base interactions energy: -412.404 where: short stacking energy: -156.494 Base-Backbone interact. energy: -0.002 local terms energy: -156.723769 where: bonds (distance) C4'-P energy: -24.785 bonds (distance) P-C4' energy: -29.630 flat angles C4'-P-C4' energy: -29.537 flat angles P-C4'-P energy: -20.929 tors. eta vs tors. theta energy: -51.843 Dist. restrs. and SS energy: 0.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -556.312605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.312605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.600716 (E_RNA) where: Base-Base interactions energy: -410.171 where: short stacking energy: -147.201 Base-Backbone interact. energy: 0.494 local terms energy: -146.923536 where: bonds (distance) C4'-P energy: -17.761 bonds (distance) P-C4' energy: -22.807 flat angles C4'-P-C4' energy: -32.766 flat angles P-C4'-P energy: -23.865 tors. eta vs tors. theta energy: -49.725 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: 8 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -548.273790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.273790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.004966 (E_RNA) where: Base-Base interactions energy: -407.712 where: short stacking energy: -155.581 Base-Backbone interact. energy: -0.010 local terms energy: -141.283394 where: bonds (distance) C4'-P energy: -24.288 bonds (distance) P-C4' energy: -21.600 flat angles C4'-P-C4' energy: -25.184 flat angles P-C4'-P energy: -22.696 tors. eta vs tors. theta energy: -47.515 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: 7 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -526.300993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.300993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.577638 (E_RNA) where: Base-Base interactions energy: -388.217 where: short stacking energy: -143.353 Base-Backbone interact. energy: -0.003 local terms energy: -138.357443 where: bonds (distance) C4'-P energy: -25.360 bonds (distance) P-C4' energy: -27.582 flat angles C4'-P-C4' energy: -23.900 flat angles P-C4'-P energy: -11.856 tors. eta vs tors. theta energy: -49.659 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: 168 Temperature: 1.350000 Total energy: -484.066514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.066514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.097620 (E_RNA) where: Base-Base interactions energy: -356.818 where: short stacking energy: -128.209 Base-Backbone interact. energy: -0.782 local terms energy: -127.497467 where: bonds (distance) C4'-P energy: -22.937 bonds (distance) P-C4' energy: -23.449 flat angles C4'-P-C4' energy: -25.189 flat angles P-C4'-P energy: -17.711 tors. eta vs tors. theta energy: -38.211 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: 1, replica: 4 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -599.947070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.947070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.955660 (E_RNA) where: Base-Base interactions energy: -435.201 where: short stacking energy: -163.838 Base-Backbone interact. energy: -0.000 local terms energy: -164.754061 where: bonds (distance) C4'-P energy: -27.280 bonds (distance) P-C4' energy: -29.045 flat angles C4'-P-C4' energy: -32.245 flat angles P-C4'-P energy: -25.577 tors. eta vs tors. theta energy: -50.607 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -590.865391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.865391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.089471 (E_RNA) where: Base-Base interactions energy: -424.891 where: short stacking energy: -160.663 Base-Backbone interact. energy: -0.000 local terms energy: -166.197926 where: bonds (distance) C4'-P energy: -28.992 bonds (distance) P-C4' energy: -27.264 flat angles C4'-P-C4' energy: -33.013 flat angles P-C4'-P energy: -23.731 tors. eta vs tors. theta energy: -53.197 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -580.178249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.178249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.355233 (E_RNA) where: Base-Base interactions energy: -424.643 where: short stacking energy: -165.427 Base-Backbone interact. energy: -0.001 local terms energy: -155.711233 where: bonds (distance) C4'-P energy: -26.076 bonds (distance) P-C4' energy: -28.613 flat angles C4'-P-C4' energy: -30.127 flat angles P-C4'-P energy: -21.455 tors. eta vs tors. theta energy: -49.441 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -580.953620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.953620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.230045 (E_RNA) where: Base-Base interactions energy: -416.276 where: short stacking energy: -158.048 Base-Backbone interact. energy: -0.041 local terms energy: -164.912535 where: bonds (distance) C4'-P energy: -23.937 bonds (distance) P-C4' energy: -30.514 flat angles C4'-P-C4' energy: -34.010 flat angles P-C4'-P energy: -25.146 tors. eta vs tors. theta energy: -51.306 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: 5, replica: 10 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -566.754636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.754636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.247343 (E_RNA) where: Base-Base interactions energy: -415.255 where: short stacking energy: -162.003 Base-Backbone interact. energy: -0.002 local terms energy: -151.990220 where: bonds (distance) C4'-P energy: -20.657 bonds (distance) P-C4' energy: -26.818 flat angles C4'-P-C4' energy: -29.158 flat angles P-C4'-P energy: -25.446 tors. eta vs tors. theta energy: -49.911 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -563.675574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.675574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.846900 (E_RNA) where: Base-Base interactions energy: -415.251 where: short stacking energy: -157.771 Base-Backbone interact. energy: -0.004 local terms energy: -148.591915 where: bonds (distance) C4'-P energy: -24.227 bonds (distance) P-C4' energy: -25.849 flat angles C4'-P-C4' energy: -29.132 flat angles P-C4'-P energy: -19.046 tors. eta vs tors. theta energy: -50.337 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -556.297704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.297704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.322052 (E_RNA) where: Base-Base interactions energy: -404.778 where: short stacking energy: -154.637 Base-Backbone interact. energy: -0.001 local terms energy: -152.542900 where: bonds (distance) C4'-P energy: -22.685 bonds (distance) P-C4' energy: -33.685 flat angles C4'-P-C4' energy: -30.907 flat angles P-C4'-P energy: -17.064 tors. eta vs tors. theta energy: -48.202 Dist. restrs. and SS energy: 1.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -526.232235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.232235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.790310 (E_RNA) where: Base-Base interactions energy: -398.633 where: short stacking energy: -145.368 Base-Backbone interact. energy: -0.014 local terms energy: -128.541219 where: bonds (distance) C4'-P energy: -26.163 bonds (distance) P-C4' energy: -22.021 flat angles C4'-P-C4' energy: -26.025 flat angles P-C4'-P energy: -10.330 tors. eta vs tors. theta energy: -44.003 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.398 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -547.346125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.346125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.680821 (E_RNA) where: Base-Base interactions energy: -401.492 where: short stacking energy: -151.068 Base-Backbone interact. energy: -0.002 local terms energy: -146.186435 where: bonds (distance) C4'-P energy: -19.617 bonds (distance) P-C4' energy: -18.920 flat angles C4'-P-C4' energy: -31.673 flat angles P-C4'-P energy: -24.336 tors. eta vs tors. theta energy: -51.640 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -457.189296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.189296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.926594 (E_RNA) where: Base-Base interactions energy: -357.763 where: short stacking energy: -126.338 Base-Backbone interact. energy: 1.228 local terms energy: -103.391260 where: bonds (distance) C4'-P energy: -17.005 bonds (distance) P-C4' energy: -12.671 flat angles C4'-P-C4' energy: -15.582 flat angles P-C4'-P energy: -24.521 tors. eta vs tors. theta energy: -33.613 Dist. restrs. and SS energy: 2.737 (S_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: 170 Temperature: 0.900000 Total energy: -597.719893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.719893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.050196 (E_RNA) where: Base-Base interactions energy: -423.280 where: short stacking energy: -162.815 Base-Backbone interact. energy: -0.002 local terms energy: -174.768081 where: bonds (distance) C4'-P energy: -29.095 bonds (distance) P-C4' energy: -30.740 flat angles C4'-P-C4' energy: -35.737 flat angles P-C4'-P energy: -27.591 tors. eta vs tors. theta energy: -51.605 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: 4 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -595.909343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.909343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.250269 (E_RNA) where: Base-Base interactions energy: -428.039 where: short stacking energy: -168.760 Base-Backbone interact. energy: -0.000 local terms energy: -168.210462 where: bonds (distance) C4'-P energy: -28.479 bonds (distance) P-C4' energy: -28.022 flat angles C4'-P-C4' energy: -32.107 flat angles P-C4'-P energy: -27.191 tors. eta vs tors. theta energy: -52.411 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -580.839770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.839770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.994501 (E_RNA) where: Base-Base interactions energy: -424.200 where: short stacking energy: -159.558 Base-Backbone interact. energy: -0.001 local terms energy: -156.794121 where: bonds (distance) C4'-P energy: -26.637 bonds (distance) P-C4' energy: -27.478 flat angles C4'-P-C4' energy: -31.789 flat angles P-C4'-P energy: -21.797 tors. eta vs tors. theta energy: -49.093 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -578.547911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.547911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.124707 (E_RNA) where: Base-Base interactions energy: -418.110 where: short stacking energy: -158.190 Base-Backbone interact. energy: -0.577 local terms energy: -160.437149 where: bonds (distance) C4'-P energy: -25.606 bonds (distance) P-C4' energy: -26.846 flat angles C4'-P-C4' energy: -32.105 flat angles P-C4'-P energy: -25.499 tors. eta vs tors. theta energy: -50.381 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -566.440028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.440028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.776780 (E_RNA) where: Base-Base interactions energy: -414.673 where: short stacking energy: -149.665 Base-Backbone interact. energy: -0.001 local terms energy: -152.392977 where: bonds (distance) C4'-P energy: -23.497 bonds (distance) P-C4' energy: -26.474 flat angles C4'-P-C4' energy: -28.795 flat angles P-C4'-P energy: -28.046 tors. eta vs tors. theta energy: -45.580 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.290 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -564.675953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.675953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.045267 (E_RNA) where: Base-Base interactions energy: -412.714 where: short stacking energy: -158.602 Base-Backbone interact. energy: -0.252 local terms energy: -154.205950 where: bonds (distance) C4'-P energy: -26.892 bonds (distance) P-C4' energy: -25.050 flat angles C4'-P-C4' energy: -31.839 flat angles P-C4'-P energy: -21.039 tors. eta vs tors. theta energy: -49.386 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.127 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -530.772353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.772353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.130080 (E_RNA) where: Base-Base interactions energy: -391.873 where: short stacking energy: -139.517 Base-Backbone interact. energy: -0.467 local terms energy: -138.790821 where: bonds (distance) C4'-P energy: -25.846 bonds (distance) P-C4' energy: -23.940 flat angles C4'-P-C4' energy: -25.607 flat angles P-C4'-P energy: -18.028 tors. eta vs tors. theta energy: -45.370 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -550.183920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.183920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.838318 (E_RNA) where: Base-Base interactions energy: -403.550 where: short stacking energy: -151.873 Base-Backbone interact. energy: -0.004 local terms energy: -147.284579 where: bonds (distance) C4'-P energy: -22.758 bonds (distance) P-C4' energy: -21.572 flat angles C4'-P-C4' energy: -28.828 flat angles P-C4'-P energy: -25.433 tors. eta vs tors. theta energy: -48.695 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: 9, replica: 8 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -541.832237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.832237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.611647 (E_RNA) where: Base-Base interactions energy: -393.275 where: short stacking energy: -155.366 Base-Backbone interact. energy: -0.022 local terms energy: -149.314722 where: bonds (distance) C4'-P energy: -26.116 bonds (distance) P-C4' energy: -22.753 flat angles C4'-P-C4' energy: -29.266 flat angles P-C4'-P energy: -21.241 tors. eta vs tors. theta energy: -49.939 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: 10, replica: 9 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -475.073724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.073724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.624915 (E_RNA) where: Base-Base interactions energy: -346.856 where: short stacking energy: -126.133 Base-Backbone interact. energy: -0.772 local terms energy: -131.996657 where: bonds (distance) C4'-P energy: -20.737 bonds (distance) P-C4' energy: -23.087 flat angles C4'-P-C4' energy: -29.947 flat angles P-C4'-P energy: -22.620 tors. eta vs tors. theta energy: -35.606 Dist. restrs. and SS energy: 4.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -595.750451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.750451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.941819 (E_RNA) where: Base-Base interactions energy: -432.793 where: short stacking energy: -166.916 Base-Backbone interact. energy: -0.001 local terms energy: -163.147858 where: bonds (distance) C4'-P energy: -24.147 bonds (distance) P-C4' energy: -29.773 flat angles C4'-P-C4' energy: -30.181 flat angles P-C4'-P energy: -28.177 tors. eta vs tors. theta energy: -50.870 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -593.032734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.032734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.331978 (E_RNA) where: Base-Base interactions energy: -431.300 where: short stacking energy: -166.342 Base-Backbone interact. energy: -0.000 local terms energy: -162.031475 where: bonds (distance) C4'-P energy: -30.926 bonds (distance) P-C4' energy: -24.771 flat angles C4'-P-C4' energy: -32.527 flat angles P-C4'-P energy: -25.266 tors. eta vs tors. theta energy: -48.542 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -581.207407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.207407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.706554 (E_RNA) where: Base-Base interactions energy: -425.941 where: short stacking energy: -161.416 Base-Backbone interact. energy: -0.000 local terms energy: -155.765132 where: bonds (distance) C4'-P energy: -26.255 bonds (distance) P-C4' energy: -24.651 flat angles C4'-P-C4' energy: -30.312 flat angles P-C4'-P energy: -26.954 tors. eta vs tors. theta energy: -47.594 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: 171 Temperature: 1.050000 Total energy: -577.827777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.827777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.850052 (E_RNA) where: Base-Base interactions energy: -426.292 where: short stacking energy: -162.098 Base-Backbone interact. energy: -0.001 local terms energy: -151.557072 where: bonds (distance) C4'-P energy: -21.454 bonds (distance) P-C4' energy: -29.607 flat angles C4'-P-C4' energy: -33.273 flat angles P-C4'-P energy: -19.451 tors. eta vs tors. theta energy: -47.772 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -566.918088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.918088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.576198 (E_RNA) where: Base-Base interactions energy: -424.048 where: short stacking energy: -159.537 Base-Backbone interact. energy: -0.011 local terms energy: -143.516669 where: bonds (distance) C4'-P energy: -19.685 bonds (distance) P-C4' energy: -25.229 flat angles C4'-P-C4' energy: -31.136 flat angles P-C4'-P energy: -20.506 tors. eta vs tors. theta energy: -46.960 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -562.231830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.231830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.405174 (E_RNA) where: Base-Base interactions energy: -410.509 where: short stacking energy: -155.160 Base-Backbone interact. energy: -0.042 local terms energy: -151.853423 where: bonds (distance) C4'-P energy: -23.274 bonds (distance) P-C4' energy: -26.255 flat angles C4'-P-C4' energy: -31.054 flat angles P-C4'-P energy: -22.295 tors. eta vs tors. theta energy: -48.975 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: 7 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -543.975457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.975457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.296042 (E_RNA) where: Base-Base interactions energy: -408.776 where: short stacking energy: -152.198 Base-Backbone interact. energy: -0.098 local terms energy: -136.943006 where: bonds (distance) C4'-P energy: -17.566 bonds (distance) P-C4' energy: -31.854 flat angles C4'-P-C4' energy: -21.873 flat angles P-C4'-P energy: -19.917 tors. eta vs tors. theta energy: -45.732 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.521 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -545.464439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.464439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.544598 (E_RNA) where: Base-Base interactions energy: -397.324 where: short stacking energy: -143.683 Base-Backbone interact. energy: -0.003 local terms energy: -148.217890 where: bonds (distance) C4'-P energy: -21.473 bonds (distance) P-C4' energy: -28.030 flat angles C4'-P-C4' energy: -28.582 flat angles P-C4'-P energy: -20.438 tors. eta vs tors. theta energy: -49.695 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -553.179180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.179180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.772566 (E_RNA) where: Base-Base interactions energy: -399.514 where: short stacking energy: -153.323 Base-Backbone interact. energy: -0.001 local terms energy: -154.258239 where: bonds (distance) C4'-P energy: -23.810 bonds (distance) P-C4' energy: -29.468 flat angles C4'-P-C4' energy: -32.308 flat angles P-C4'-P energy: -22.812 tors. eta vs tors. theta energy: -45.861 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: 10, replica: 9 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -472.343062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.343062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.770742 (E_RNA) where: Base-Base interactions energy: -343.110 where: short stacking energy: -113.388 Base-Backbone interact. energy: 0.242 local terms energy: -129.903246 where: bonds (distance) C4'-P energy: -21.992 bonds (distance) P-C4' energy: -20.431 flat angles C4'-P-C4' energy: -26.328 flat angles P-C4'-P energy: -23.047 tors. eta vs tors. theta energy: -38.105 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: 3 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -597.871387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.871387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.231685 (E_RNA) where: Base-Base interactions energy: -428.736 where: short stacking energy: -164.376 Base-Backbone interact. energy: -0.000 local terms energy: -169.494899 where: bonds (distance) C4'-P energy: -28.050 bonds (distance) P-C4' energy: -33.920 flat angles C4'-P-C4' energy: -33.801 flat angles P-C4'-P energy: -24.486 tors. eta vs tors. theta energy: -49.238 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -598.254172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.254172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.329710 (E_RNA) where: Base-Base interactions energy: -431.482 where: short stacking energy: -164.406 Base-Backbone interact. energy: -0.001 local terms energy: -166.846955 where: bonds (distance) C4'-P energy: -23.106 bonds (distance) P-C4' energy: -30.016 flat angles C4'-P-C4' energy: -35.380 flat angles P-C4'-P energy: -26.792 tors. eta vs tors. theta energy: -51.554 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -584.277977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.277977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.538209 (E_RNA) where: Base-Base interactions energy: -423.271 where: short stacking energy: -162.277 Base-Backbone interact. energy: -0.000 local terms energy: -161.267079 where: bonds (distance) C4'-P energy: -24.244 bonds (distance) P-C4' energy: -32.145 flat angles C4'-P-C4' energy: -32.506 flat angles P-C4'-P energy: -23.664 tors. eta vs tors. theta energy: -48.708 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -584.032897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.032897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.215250 (E_RNA) where: Base-Base interactions energy: -426.741 where: short stacking energy: -163.482 Base-Backbone interact. energy: -0.001 local terms energy: -157.473143 where: bonds (distance) C4'-P energy: -30.240 bonds (distance) P-C4' energy: -28.382 flat angles C4'-P-C4' energy: -30.801 flat angles P-C4'-P energy: -19.250 tors. eta vs tors. theta energy: -48.801 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: 10 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -566.370165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.370165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.542984 (E_RNA) where: Base-Base interactions energy: -423.858 where: short stacking energy: -159.689 Base-Backbone interact. energy: -0.170 local terms energy: -142.514105 where: bonds (distance) C4'-P energy: -24.766 bonds (distance) P-C4' energy: -18.579 flat angles C4'-P-C4' energy: -31.672 flat angles P-C4'-P energy: -16.567 tors. eta vs tors. theta energy: -50.930 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: 5 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -554.982987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.982987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.120068 (E_RNA) where: Base-Base interactions energy: -405.503 where: short stacking energy: -150.261 Base-Backbone interact. energy: -0.001 local terms energy: -149.616203 where: bonds (distance) C4'-P energy: -23.710 bonds (distance) P-C4' energy: -28.936 flat angles C4'-P-C4' energy: -26.810 flat angles P-C4'-P energy: -19.428 tors. eta vs tors. theta energy: -50.732 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -542.381657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.381657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.883528 (E_RNA) where: Base-Base interactions energy: -400.250 where: short stacking energy: -151.195 Base-Backbone interact. energy: 0.668 local terms energy: -144.629766 where: bonds (distance) C4'-P energy: -22.602 bonds (distance) P-C4' energy: -23.524 flat angles C4'-P-C4' energy: -27.648 flat angles P-C4'-P energy: -23.417 tors. eta vs tors. theta energy: -47.439 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.328 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -547.927059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.927059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.416823 (E_RNA) where: Base-Base interactions energy: -407.248 where: short stacking energy: -155.755 Base-Backbone interact. energy: -0.004 local terms energy: -141.163929 where: bonds (distance) C4'-P energy: -18.853 bonds (distance) P-C4' energy: -20.984 flat angles C4'-P-C4' energy: -30.574 flat angles P-C4'-P energy: -19.762 tors. eta vs tors. theta energy: -50.992 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -543.147774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.147774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.856521 (E_RNA) where: Base-Base interactions energy: -396.569 where: short stacking energy: -146.403 Base-Backbone interact. energy: -0.017 local terms energy: -147.270178 where: bonds (distance) C4'-P energy: -21.297 bonds (distance) P-C4' energy: -29.551 flat angles C4'-P-C4' energy: -24.198 flat angles P-C4'-P energy: -23.318 tors. eta vs tors. theta energy: -48.906 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: 10, replica: 9 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -473.622583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.622583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.354210 (E_RNA) where: Base-Base interactions energy: -361.232 where: short stacking energy: -130.057 Base-Backbone interact. energy: -0.440 local terms energy: -114.682534 where: bonds (distance) C4'-P energy: -11.701 bonds (distance) P-C4' energy: -20.824 flat angles C4'-P-C4' energy: -25.936 flat angles P-C4'-P energy: -20.319 tors. eta vs tors. theta energy: -35.902 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: 1, replica: 3 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -594.447284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.447284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.618290 (E_RNA) where: Base-Base interactions energy: -431.846 where: short stacking energy: -164.029 Base-Backbone interact. energy: -0.001 local terms energy: -162.771341 where: bonds (distance) C4'-P energy: -27.830 bonds (distance) P-C4' energy: -25.596 flat angles C4'-P-C4' energy: -33.647 flat angles P-C4'-P energy: -24.902 tors. eta vs tors. theta energy: -50.797 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -589.873416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.873416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.075403 (E_RNA) where: Base-Base interactions energy: -435.290 where: short stacking energy: -168.285 Base-Backbone interact. energy: -0.003 local terms energy: -154.782854 where: bonds (distance) C4'-P energy: -28.099 bonds (distance) P-C4' energy: -26.504 flat angles C4'-P-C4' energy: -28.951 flat angles P-C4'-P energy: -22.264 tors. eta vs tors. theta energy: -48.967 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -591.122401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.122401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.215165 (E_RNA) where: Base-Base interactions energy: -425.018 where: short stacking energy: -167.813 Base-Backbone interact. energy: -0.000 local terms energy: -166.196623 where: bonds (distance) C4'-P energy: -27.042 bonds (distance) P-C4' energy: -29.757 flat angles C4'-P-C4' energy: -33.422 flat angles P-C4'-P energy: -27.650 tors. eta vs tors. theta energy: -48.326 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -581.266528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.266528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.476113 (E_RNA) where: Base-Base interactions energy: -422.904 where: short stacking energy: -158.565 Base-Backbone interact. energy: -0.001 local terms energy: -159.350671 where: bonds (distance) C4'-P energy: -25.293 bonds (distance) P-C4' energy: -28.720 flat angles C4'-P-C4' energy: -30.286 flat angles P-C4'-P energy: -24.936 tors. eta vs tors. theta energy: -50.115 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.780 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -569.616826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.616826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.804302 (E_RNA) where: Base-Base interactions energy: -416.737 where: short stacking energy: -157.814 Base-Backbone interact. energy: -0.002 local terms energy: -153.065782 where: bonds (distance) C4'-P energy: -18.218 bonds (distance) P-C4' energy: -28.322 flat angles C4'-P-C4' energy: -32.865 flat angles P-C4'-P energy: -25.091 tors. eta vs tors. theta energy: -48.570 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -544.255775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.255775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.407078 (E_RNA) where: Base-Base interactions energy: -401.828 where: short stacking energy: -147.958 Base-Backbone interact. energy: -0.003 local terms energy: -142.576408 where: bonds (distance) C4'-P energy: -27.452 bonds (distance) P-C4' energy: -26.099 flat angles C4'-P-C4' energy: -22.994 flat angles P-C4'-P energy: -15.815 tors. eta vs tors. theta energy: -50.216 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -553.398721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.398721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.712890 (E_RNA) where: Base-Base interactions energy: -410.244 where: short stacking energy: -152.053 Base-Backbone interact. energy: -0.002 local terms energy: -143.467432 where: bonds (distance) C4'-P energy: -18.528 bonds (distance) P-C4' energy: -23.702 flat angles C4'-P-C4' energy: -31.028 flat angles P-C4'-P energy: -18.894 tors. eta vs tors. theta energy: -51.314 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: 6 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -569.917440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.917440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.328426 (E_RNA) where: Base-Base interactions energy: -412.509 where: short stacking energy: -157.921 Base-Backbone interact. energy: -0.010 local terms energy: -157.809608 where: bonds (distance) C4'-P energy: -23.528 bonds (distance) P-C4' energy: -25.946 flat angles C4'-P-C4' energy: -34.118 flat angles P-C4'-P energy: -24.189 tors. eta vs tors. theta energy: -50.029 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -548.492397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.492397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.759325 (E_RNA) where: Base-Base interactions energy: -406.480 where: short stacking energy: -155.894 Base-Backbone interact. energy: -0.002 local terms energy: -142.277261 where: bonds (distance) C4'-P energy: -22.228 bonds (distance) P-C4' energy: -19.614 flat angles C4'-P-C4' energy: -29.911 flat angles P-C4'-P energy: -20.344 tors. eta vs tors. theta energy: -50.179 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -498.332684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.332684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.906690 (E_RNA) where: Base-Base interactions energy: -375.085 where: short stacking energy: -139.161 Base-Backbone interact. energy: -1.158 local terms energy: -122.663360 where: bonds (distance) C4'-P energy: -18.763 bonds (distance) P-C4' energy: -18.752 flat angles C4'-P-C4' energy: -28.267 flat angles P-C4'-P energy: -17.202 tors. eta vs tors. theta energy: -39.680 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: 3 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -608.089436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.089436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.206796 (E_RNA) where: Base-Base interactions energy: -437.385 where: short stacking energy: -165.404 Base-Backbone interact. energy: -0.000 local terms energy: -170.821611 where: bonds (distance) C4'-P energy: -28.378 bonds (distance) P-C4' energy: -31.882 flat angles C4'-P-C4' energy: -32.538 flat angles P-C4'-P energy: -28.843 tors. eta vs tors. theta energy: -49.182 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: 2, replica: 2 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -585.167288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.167288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.403396 (E_RNA) where: Base-Base interactions energy: -428.223 where: short stacking energy: -167.025 Base-Backbone interact. energy: -0.002 local terms energy: -157.177980 where: bonds (distance) C4'-P energy: -24.880 bonds (distance) P-C4' energy: -24.661 flat angles C4'-P-C4' energy: -33.464 flat angles P-C4'-P energy: -25.650 tors. eta vs tors. theta energy: -48.523 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: 4 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -589.620730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.620730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.928562 (E_RNA) where: Base-Base interactions energy: -431.260 where: short stacking energy: -164.409 Base-Backbone interact. energy: -0.042 local terms energy: -158.626844 where: bonds (distance) C4'-P energy: -25.728 bonds (distance) P-C4' energy: -25.288 flat angles C4'-P-C4' energy: -32.803 flat angles P-C4'-P energy: -23.480 tors. eta vs tors. theta energy: -51.328 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -574.162080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.162080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.318410 (E_RNA) where: Base-Base interactions energy: -431.194 where: short stacking energy: -167.100 Base-Backbone interact. energy: -0.000 local terms energy: -143.123597 where: bonds (distance) C4'-P energy: -18.785 bonds (distance) P-C4' energy: -23.719 flat angles C4'-P-C4' energy: -28.326 flat angles P-C4'-P energy: -24.201 tors. eta vs tors. theta energy: -48.092 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -555.411689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.411689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.645415 (E_RNA) where: Base-Base interactions energy: -410.505 where: short stacking energy: -155.007 Base-Backbone interact. energy: -0.002 local terms energy: -145.138951 where: bonds (distance) C4'-P energy: -23.152 bonds (distance) P-C4' energy: -23.093 flat angles C4'-P-C4' energy: -30.106 flat angles P-C4'-P energy: -19.880 tors. eta vs tors. theta energy: -48.908 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -560.569109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.569109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.067206 (E_RNA) where: Base-Base interactions energy: -418.407 where: short stacking energy: -159.331 Base-Backbone interact. energy: -0.003 local terms energy: -142.657645 where: bonds (distance) C4'-P energy: -19.053 bonds (distance) P-C4' energy: -20.949 flat angles C4'-P-C4' energy: -30.426 flat angles P-C4'-P energy: -23.831 tors. eta vs tors. theta energy: -48.399 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: 5 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -553.407104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.407104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.598540 (E_RNA) where: Base-Base interactions energy: -405.635 where: short stacking energy: -148.025 Base-Backbone interact. energy: -0.001 local terms energy: -147.962939 where: bonds (distance) C4'-P energy: -27.105 bonds (distance) P-C4' energy: -22.719 flat angles C4'-P-C4' energy: -28.018 flat angles P-C4'-P energy: -23.254 tors. eta vs tors. theta energy: -46.866 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -549.802733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.802733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.158682 (E_RNA) where: Base-Base interactions energy: -400.783 where: short stacking energy: -146.638 Base-Backbone interact. energy: -0.011 local terms energy: -149.364972 where: bonds (distance) C4'-P energy: -25.632 bonds (distance) P-C4' energy: -29.229 flat angles C4'-P-C4' energy: -30.588 flat angles P-C4'-P energy: -14.158 tors. eta vs tors. theta energy: -49.758 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -534.923403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.923403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.668172 (E_RNA) where: Base-Base interactions energy: -388.318 where: short stacking energy: -146.130 Base-Backbone interact. energy: -0.013 local terms energy: -147.336973 where: bonds (distance) C4'-P energy: -16.412 bonds (distance) P-C4' energy: -28.333 flat angles C4'-P-C4' energy: -30.799 flat angles P-C4'-P energy: -22.613 tors. eta vs tors. theta energy: -49.180 Dist. restrs. and SS energy: 0.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -472.105700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.105700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.157989 (E_RNA) where: Base-Base interactions energy: -354.235 where: short stacking energy: -128.013 Base-Backbone interact. energy: 1.843 local terms energy: -122.766030 where: bonds (distance) C4'-P energy: -18.744 bonds (distance) P-C4' energy: -25.224 flat angles C4'-P-C4' energy: -28.933 flat angles P-C4'-P energy: -12.425 tors. eta vs tors. theta energy: -37.440 Dist. restrs. and SS energy: 3.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -597.233553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.233553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.338041 (E_RNA) where: Base-Base interactions energy: -432.399 where: short stacking energy: -164.171 Base-Backbone interact. energy: -0.042 local terms energy: -164.897289 where: bonds (distance) C4'-P energy: -23.817 bonds (distance) P-C4' energy: -30.608 flat angles C4'-P-C4' energy: -34.688 flat angles P-C4'-P energy: -23.410 tors. eta vs tors. theta energy: -52.375 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -599.474484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.474484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.747311 (E_RNA) where: Base-Base interactions energy: -431.156 where: short stacking energy: -161.675 Base-Backbone interact. energy: -0.000 local terms energy: -168.591426 where: bonds (distance) C4'-P energy: -27.521 bonds (distance) P-C4' energy: -32.813 flat angles C4'-P-C4' energy: -31.437 flat angles P-C4'-P energy: -27.731 tors. eta vs tors. theta energy: -49.089 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: 3, replica: 2 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -583.732255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.732255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.756190 (E_RNA) where: Base-Base interactions energy: -428.508 where: short stacking energy: -161.707 Base-Backbone interact. energy: -0.002 local terms energy: -155.246243 where: bonds (distance) C4'-P energy: -21.268 bonds (distance) P-C4' energy: -28.869 flat angles C4'-P-C4' energy: -32.573 flat angles P-C4'-P energy: -22.785 tors. eta vs tors. theta energy: -49.751 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -565.741241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.741241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.152402 (E_RNA) where: Base-Base interactions energy: -410.256 where: short stacking energy: -156.282 Base-Backbone interact. energy: -0.081 local terms energy: -156.220941 where: bonds (distance) C4'-P energy: -28.838 bonds (distance) P-C4' energy: -28.291 flat angles C4'-P-C4' energy: -32.330 flat angles P-C4'-P energy: -16.659 tors. eta vs tors. theta energy: -50.103 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.406 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -573.365382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.365382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.643709 (E_RNA) where: Base-Base interactions energy: -411.498 where: short stacking energy: -158.368 Base-Backbone interact. energy: -0.000 local terms energy: -162.145270 where: bonds (distance) C4'-P energy: -27.847 bonds (distance) P-C4' energy: -31.389 flat angles C4'-P-C4' energy: -28.502 flat angles P-C4'-P energy: -23.980 tors. eta vs tors. theta energy: -50.428 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: 5 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -548.824960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.824960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.476308 (E_RNA) where: Base-Base interactions energy: -401.139 where: short stacking energy: -148.949 Base-Backbone interact. energy: -0.002 local terms energy: -148.335480 where: bonds (distance) C4'-P energy: -25.048 bonds (distance) P-C4' energy: -27.649 flat angles C4'-P-C4' energy: -26.614 flat angles P-C4'-P energy: -20.356 tors. eta vs tors. theta energy: -48.668 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -559.522040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.522040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.761229 (E_RNA) where: Base-Base interactions energy: -410.424 where: short stacking energy: -150.780 Base-Backbone interact. energy: -0.000 local terms energy: -149.336345 where: bonds (distance) C4'-P energy: -22.347 bonds (distance) P-C4' energy: -21.682 flat angles C4'-P-C4' energy: -32.837 flat angles P-C4'-P energy: -22.503 tors. eta vs tors. theta energy: -49.969 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: 8 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -552.194022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.194022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.808780 (E_RNA) where: Base-Base interactions energy: -410.401 where: short stacking energy: -152.661 Base-Backbone interact. energy: -0.431 local terms energy: -141.976895 where: bonds (distance) C4'-P energy: -18.604 bonds (distance) P-C4' energy: -29.299 flat angles C4'-P-C4' energy: -24.348 flat angles P-C4'-P energy: -21.685 tors. eta vs tors. theta energy: -48.041 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -531.668717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.668717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.295802 (E_RNA) where: Base-Base interactions energy: -394.697 where: short stacking energy: -147.341 Base-Backbone interact. energy: -0.249 local terms energy: -137.349781 where: bonds (distance) C4'-P energy: -20.030 bonds (distance) P-C4' energy: -17.955 flat angles C4'-P-C4' energy: -29.873 flat angles P-C4'-P energy: -21.470 tors. eta vs tors. theta energy: -48.021 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -477.952202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.952202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.728812 (E_RNA) where: Base-Base interactions energy: -354.945 where: short stacking energy: -127.821 Base-Backbone interact. energy: 2.433 local terms energy: -127.217236 where: bonds (distance) C4'-P energy: -18.734 bonds (distance) P-C4' energy: -24.828 flat angles C4'-P-C4' energy: -25.490 flat angles P-C4'-P energy: -19.202 tors. eta vs tors. theta energy: -38.964 Dist. restrs. and SS energy: 1.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -598.317781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.317781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.480842 (E_RNA) where: Base-Base interactions energy: -434.597 where: short stacking energy: -163.182 Base-Backbone interact. energy: -0.000 local terms energy: -163.883048 where: bonds (distance) C4'-P energy: -28.863 bonds (distance) P-C4' energy: -26.553 flat angles C4'-P-C4' energy: -30.164 flat angles P-C4'-P energy: -28.120 tors. eta vs tors. theta energy: -50.184 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -591.958055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.958055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.141278 (E_RNA) where: Base-Base interactions energy: -427.816 where: short stacking energy: -161.564 Base-Backbone interact. energy: -0.001 local terms energy: -164.324214 where: bonds (distance) C4'-P energy: -27.239 bonds (distance) P-C4' energy: -30.137 flat angles C4'-P-C4' energy: -28.914 flat angles P-C4'-P energy: -26.117 tors. eta vs tors. theta energy: -51.917 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -583.428504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.428504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.258653 (E_RNA) where: Base-Base interactions energy: -424.005 where: short stacking energy: -161.848 Base-Backbone interact. energy: -0.132 local terms energy: -160.121375 where: bonds (distance) C4'-P energy: -26.253 bonds (distance) P-C4' energy: -29.772 flat angles C4'-P-C4' energy: -30.059 flat angles P-C4'-P energy: -24.067 tors. eta vs tors. theta energy: -49.970 Dist. restrs. and SS energy: 0.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -575.902358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.902358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.175976 (E_RNA) where: Base-Base interactions energy: -420.276 where: short stacking energy: -160.667 Base-Backbone interact. energy: -0.001 local terms energy: -155.899307 where: bonds (distance) C4'-P energy: -23.238 bonds (distance) P-C4' energy: -30.017 flat angles C4'-P-C4' energy: -30.803 flat angles P-C4'-P energy: -24.321 tors. eta vs tors. theta energy: -47.520 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: 5 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -563.046071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.046071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.228749 (E_RNA) where: Base-Base interactions energy: -418.107 where: short stacking energy: -156.969 Base-Backbone interact. energy: -0.157 local terms energy: -144.965082 where: bonds (distance) C4'-P energy: -18.308 bonds (distance) P-C4' energy: -23.754 flat angles C4'-P-C4' energy: -32.984 flat angles P-C4'-P energy: -23.967 tors. eta vs tors. theta energy: -45.953 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: 10 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -574.011520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.011520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.315421 (E_RNA) where: Base-Base interactions energy: -412.763 where: short stacking energy: -159.165 Base-Backbone interact. energy: -0.001 local terms energy: -161.551244 where: bonds (distance) C4'-P energy: -33.286 bonds (distance) P-C4' energy: -24.895 flat angles C4'-P-C4' energy: -33.874 flat angles P-C4'-P energy: -19.798 tors. eta vs tors. theta energy: -49.698 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -553.190738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.190738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.410921 (E_RNA) where: Base-Base interactions energy: -395.806 where: short stacking energy: -149.302 Base-Backbone interact. energy: -0.013 local terms energy: -157.591859 where: bonds (distance) C4'-P energy: -24.883 bonds (distance) P-C4' energy: -28.138 flat angles C4'-P-C4' energy: -30.446 flat angles P-C4'-P energy: -25.107 tors. eta vs tors. theta energy: -49.017 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -563.118457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.118457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.486826 (E_RNA) where: Base-Base interactions energy: -417.540 where: short stacking energy: -160.342 Base-Backbone interact. energy: -0.003 local terms energy: -145.944072 where: bonds (distance) C4'-P energy: -23.460 bonds (distance) P-C4' energy: -24.176 flat angles C4'-P-C4' energy: -25.671 flat angles P-C4'-P energy: -24.081 tors. eta vs tors. theta energy: -48.556 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: 9 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -501.719754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.719754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.367066 (E_RNA) where: Base-Base interactions energy: -366.836 where: short stacking energy: -135.867 Base-Backbone interact. energy: -0.713 local terms energy: -134.818041 where: bonds (distance) C4'-P energy: -24.764 bonds (distance) P-C4' energy: -26.430 flat angles C4'-P-C4' energy: -28.239 flat angles P-C4'-P energy: -15.522 tors. eta vs tors. theta energy: -39.863 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -525.983195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.983195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.476234 (E_RNA) where: Base-Base interactions energy: -390.085 where: short stacking energy: -147.497 Base-Backbone interact. energy: -0.241 local terms energy: -136.150360 where: bonds (distance) C4'-P energy: -16.212 bonds (distance) P-C4' energy: -23.707 flat angles C4'-P-C4' energy: -25.793 flat angles P-C4'-P energy: -23.954 tors. eta vs tors. theta energy: -46.484 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -601.368392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.368392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.485129 (E_RNA) where: Base-Base interactions energy: -434.758 where: short stacking energy: -164.614 Base-Backbone interact. energy: -0.001 local terms energy: -166.725952 where: bonds (distance) C4'-P energy: -30.275 bonds (distance) P-C4' energy: -29.216 flat angles C4'-P-C4' energy: -31.753 flat angles P-C4'-P energy: -25.890 tors. eta vs tors. theta energy: -49.592 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: 2, replica: 3 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -583.203202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.203202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.533879 (E_RNA) where: Base-Base interactions energy: -434.423 where: short stacking energy: -164.321 Base-Backbone interact. energy: -0.001 local terms energy: -149.463515 where: bonds (distance) C4'-P energy: -26.052 bonds (distance) P-C4' energy: -20.255 flat angles C4'-P-C4' energy: -30.545 flat angles P-C4'-P energy: -23.716 tors. eta vs tors. theta energy: -48.895 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.353 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -576.276517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.276517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.744803 (E_RNA) where: Base-Base interactions energy: -418.037 where: short stacking energy: -160.218 Base-Backbone interact. energy: -0.003 local terms energy: -158.705383 where: bonds (distance) C4'-P energy: -30.163 bonds (distance) P-C4' energy: -25.432 flat angles C4'-P-C4' energy: -34.249 flat angles P-C4'-P energy: -20.112 tors. eta vs tors. theta energy: -48.749 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -571.004822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.004822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.121381 (E_RNA) where: Base-Base interactions energy: -424.717 where: short stacking energy: -162.788 Base-Backbone interact. energy: -0.005 local terms energy: -151.577277 where: bonds (distance) C4'-P energy: -24.205 bonds (distance) P-C4' energy: -18.331 flat angles C4'-P-C4' energy: -30.348 flat angles P-C4'-P energy: -29.463 tors. eta vs tors. theta energy: -49.229 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.177 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -562.952833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.952833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.465497 (E_RNA) where: Base-Base interactions energy: -410.751 where: short stacking energy: -156.325 Base-Backbone interact. energy: -0.001 local terms energy: -152.714083 where: bonds (distance) C4'-P energy: -25.716 bonds (distance) P-C4' energy: -23.820 flat angles C4'-P-C4' energy: -30.896 flat angles P-C4'-P energy: -25.470 tors. eta vs tors. theta energy: -46.811 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: 6, replica: 8 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -561.129366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.129366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.157923 (E_RNA) where: Base-Base interactions energy: -410.590 where: short stacking energy: -150.662 Base-Backbone interact. energy: -0.043 local terms energy: -150.525263 where: bonds (distance) C4'-P energy: -21.744 bonds (distance) P-C4' energy: -25.251 flat angles C4'-P-C4' energy: -27.889 flat angles P-C4'-P energy: -26.764 tors. eta vs tors. theta energy: -48.877 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -566.670208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.670208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.203373 (E_RNA) where: Base-Base interactions energy: -417.377 where: short stacking energy: -164.086 Base-Backbone interact. energy: -0.157 local terms energy: -149.669325 where: bonds (distance) C4'-P energy: -19.077 bonds (distance) P-C4' energy: -30.959 flat angles C4'-P-C4' energy: -30.642 flat angles P-C4'-P energy: -18.233 tors. eta vs tors. theta energy: -50.759 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: 1 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -552.927641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.927641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.052728 (E_RNA) where: Base-Base interactions energy: -400.539 where: short stacking energy: -149.714 Base-Backbone interact. energy: -0.001 local terms energy: -152.513020 where: bonds (distance) C4'-P energy: -33.570 bonds (distance) P-C4' energy: -20.294 flat angles C4'-P-C4' energy: -28.409 flat angles P-C4'-P energy: -22.288 tors. eta vs tors. theta energy: -47.952 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -477.967806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.967806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.575339 (E_RNA) where: Base-Base interactions energy: -342.552 where: short stacking energy: -128.764 Base-Backbone interact. energy: -0.852 local terms energy: -137.171154 where: bonds (distance) C4'-P energy: -27.081 bonds (distance) P-C4' energy: -22.903 flat angles C4'-P-C4' energy: -32.055 flat angles P-C4'-P energy: -16.547 tors. eta vs tors. theta energy: -38.586 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: 10, replica: 6 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -532.291994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.291994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.559795 (E_RNA) where: Base-Base interactions energy: -393.690 where: short stacking energy: -146.404 Base-Backbone interact. energy: -0.239 local terms energy: -138.630518 where: bonds (distance) C4'-P energy: -24.346 bonds (distance) P-C4' energy: -20.479 flat angles C4'-P-C4' energy: -28.710 flat angles P-C4'-P energy: -16.855 tors. eta vs tors. theta energy: -48.241 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -586.701208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.701208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.782427 (E_RNA) where: Base-Base interactions energy: -429.253 where: short stacking energy: -160.275 Base-Backbone interact. energy: -0.000 local terms energy: -157.528636 where: bonds (distance) C4'-P energy: -29.299 bonds (distance) P-C4' energy: -24.397 flat angles C4'-P-C4' energy: -31.340 flat angles P-C4'-P energy: -23.383 tors. eta vs tors. theta energy: -49.110 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -588.379460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.379460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.631348 (E_RNA) where: Base-Base interactions energy: -425.145 where: short stacking energy: -158.817 Base-Backbone interact. energy: -0.025 local terms energy: -163.461510 where: bonds (distance) C4'-P energy: -27.804 bonds (distance) P-C4' energy: -31.187 flat angles C4'-P-C4' energy: -32.317 flat angles P-C4'-P energy: -21.298 tors. eta vs tors. theta energy: -50.856 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -583.307986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.307986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.456289 (E_RNA) where: Base-Base interactions energy: -427.354 where: short stacking energy: -163.751 Base-Backbone interact. energy: -0.216 local terms energy: -155.886106 where: bonds (distance) C4'-P energy: -25.088 bonds (distance) P-C4' energy: -22.103 flat angles C4'-P-C4' energy: -32.329 flat angles P-C4'-P energy: -26.791 tors. eta vs tors. theta energy: -49.576 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -570.222607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.222607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.625681 (E_RNA) where: Base-Base interactions energy: -419.418 where: short stacking energy: -161.076 Base-Backbone interact. energy: -0.253 local terms energy: -150.954911 where: bonds (distance) C4'-P energy: -26.184 bonds (distance) P-C4' energy: -25.907 flat angles C4'-P-C4' energy: -29.027 flat angles P-C4'-P energy: -21.000 tors. eta vs tors. theta energy: -48.836 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -564.849773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.849773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.371412 (E_RNA) where: Base-Base interactions energy: -418.963 where: short stacking energy: -161.272 Base-Backbone interact. energy: 0.042 local terms energy: -146.450432 where: bonds (distance) C4'-P energy: -15.162 bonds (distance) P-C4' energy: -30.487 flat angles C4'-P-C4' energy: -29.620 flat angles P-C4'-P energy: -25.786 tors. eta vs tors. theta energy: -45.395 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -555.151522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.151522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.698397 (E_RNA) where: Base-Base interactions energy: -417.687 where: short stacking energy: -159.079 Base-Backbone interact. energy: -0.001 local terms energy: -138.621036 where: bonds (distance) C4'-P energy: -20.508 bonds (distance) P-C4' energy: -22.510 flat angles C4'-P-C4' energy: -31.321 flat angles P-C4'-P energy: -13.215 tors. eta vs tors. theta energy: -51.068 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.611 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -564.118465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.118465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.434640 (E_RNA) where: Base-Base interactions energy: -418.901 where: short stacking energy: -159.561 Base-Backbone interact. energy: -0.631 local terms energy: -144.902753 where: bonds (distance) C4'-P energy: -19.388 bonds (distance) P-C4' energy: -25.638 flat angles C4'-P-C4' energy: -34.758 flat angles P-C4'-P energy: -18.331 tors. eta vs tors. theta energy: -46.787 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: 10 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -556.622639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.622639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.906128 (E_RNA) where: Base-Base interactions energy: -410.419 where: short stacking energy: -161.174 Base-Backbone interact. energy: -0.002 local terms energy: -146.484972 where: bonds (distance) C4'-P energy: -20.909 bonds (distance) P-C4' energy: -23.456 flat angles C4'-P-C4' energy: -29.740 flat angles P-C4'-P energy: -21.017 tors. eta vs tors. theta energy: -51.362 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -540.561370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.561370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.125002 (E_RNA) where: Base-Base interactions energy: -396.029 where: short stacking energy: -148.703 Base-Backbone interact. energy: -0.020 local terms energy: -145.075631 where: bonds (distance) C4'-P energy: -19.492 bonds (distance) P-C4' energy: -25.430 flat angles C4'-P-C4' energy: -29.150 flat angles P-C4'-P energy: -21.899 tors. eta vs tors. theta energy: -49.105 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -497.494713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.494713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.724223 (E_RNA) where: Base-Base interactions energy: -363.403 where: short stacking energy: -132.101 Base-Backbone interact. energy: -0.430 local terms energy: -138.890717 where: bonds (distance) C4'-P energy: -25.459 bonds (distance) P-C4' energy: -27.131 flat angles C4'-P-C4' energy: -26.814 flat angles P-C4'-P energy: -19.406 tors. eta vs tors. theta energy: -40.081 Dist. restrs. and SS energy: 5.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -611.568011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.568011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.677503 (E_RNA) where: Base-Base interactions energy: -441.073 where: short stacking energy: -165.071 Base-Backbone interact. energy: -0.000 local terms energy: -170.604495 where: bonds (distance) C4'-P energy: -28.906 bonds (distance) P-C4' energy: -30.603 flat angles C4'-P-C4' energy: -33.459 flat angles P-C4'-P energy: -25.604 tors. eta vs tors. theta energy: -52.032 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -585.121279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.121279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.269837 (E_RNA) where: Base-Base interactions energy: -432.822 where: short stacking energy: -165.790 Base-Backbone interact. energy: -0.002 local terms energy: -152.446244 where: bonds (distance) C4'-P energy: -29.762 bonds (distance) P-C4' energy: -20.803 flat angles C4'-P-C4' energy: -30.274 flat angles P-C4'-P energy: -20.687 tors. eta vs tors. theta energy: -50.920 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -575.857593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.857593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.091954 (E_RNA) where: Base-Base interactions energy: -423.986 where: short stacking energy: -160.198 Base-Backbone interact. energy: -0.003 local terms energy: -152.102544 where: bonds (distance) C4'-P energy: -26.734 bonds (distance) P-C4' energy: -24.260 flat angles C4'-P-C4' energy: -30.283 flat angles P-C4'-P energy: -21.259 tors. eta vs tors. theta energy: -49.567 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -577.464624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.464624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.674657 (E_RNA) where: Base-Base interactions energy: -418.309 where: short stacking energy: -156.003 Base-Backbone interact. energy: -0.001 local terms energy: -159.364578 where: bonds (distance) C4'-P energy: -20.894 bonds (distance) P-C4' energy: -29.236 flat angles C4'-P-C4' energy: -33.640 flat angles P-C4'-P energy: -27.525 tors. eta vs tors. theta energy: -48.069 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -575.353498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.353498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.568684 (E_RNA) where: Base-Base interactions energy: -416.580 where: short stacking energy: -157.872 Base-Backbone interact. energy: -0.001 local terms energy: -158.987136 where: bonds (distance) C4'-P energy: -27.124 bonds (distance) P-C4' energy: -24.589 flat angles C4'-P-C4' energy: -31.458 flat angles P-C4'-P energy: -24.490 tors. eta vs tors. theta energy: -51.326 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -565.009156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.009156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.277680 (E_RNA) where: Base-Base interactions energy: -413.515 where: short stacking energy: -154.752 Base-Backbone interact. energy: -0.005 local terms energy: -151.756895 where: bonds (distance) C4'-P energy: -25.969 bonds (distance) P-C4' energy: -26.612 flat angles C4'-P-C4' energy: -28.232 flat angles P-C4'-P energy: -19.918 tors. eta vs tors. theta energy: -51.026 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: 5 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -563.504968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.504968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.886271 (E_RNA) where: Base-Base interactions energy: -413.054 where: short stacking energy: -159.495 Base-Backbone interact. energy: -0.003 local terms energy: -150.829420 where: bonds (distance) C4'-P energy: -25.302 bonds (distance) P-C4' energy: -24.150 flat angles C4'-P-C4' energy: -30.485 flat angles P-C4'-P energy: -22.700 tors. eta vs tors. theta energy: -48.192 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -553.980745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.980745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.156514 (E_RNA) where: Base-Base interactions energy: -406.835 where: short stacking energy: -153.630 Base-Backbone interact. energy: -0.001 local terms energy: -147.320079 where: bonds (distance) C4'-P energy: -30.052 bonds (distance) P-C4' energy: -20.952 flat angles C4'-P-C4' energy: -27.856 flat angles P-C4'-P energy: -19.976 tors. eta vs tors. theta energy: -48.484 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: 6 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -548.423947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.423947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.709709 (E_RNA) where: Base-Base interactions energy: -401.281 where: short stacking energy: -149.629 Base-Backbone interact. energy: 0.803 local terms energy: -148.231825 where: bonds (distance) C4'-P energy: -23.270 bonds (distance) P-C4' energy: -19.985 flat angles C4'-P-C4' energy: -33.732 flat angles P-C4'-P energy: -21.673 tors. eta vs tors. theta energy: -49.573 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -469.810987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.810987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.722343 (E_RNA) where: Base-Base interactions energy: -341.725 where: short stacking energy: -121.813 Base-Backbone interact. energy: 1.673 local terms energy: -130.669908 where: bonds (distance) C4'-P energy: -26.380 bonds (distance) P-C4' energy: -18.748 flat angles C4'-P-C4' energy: -27.944 flat angles P-C4'-P energy: -18.154 tors. eta vs tors. theta energy: -39.443 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: 1, replica: 3 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -604.597220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.597220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.695126 (E_RNA) where: Base-Base interactions energy: -437.383 where: short stacking energy: -172.168 Base-Backbone interact. energy: -0.001 local terms energy: -167.310375 where: bonds (distance) C4'-P energy: -31.478 bonds (distance) P-C4' energy: -24.376 flat angles C4'-P-C4' energy: -34.279 flat angles P-C4'-P energy: -24.464 tors. eta vs tors. theta energy: -52.713 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -598.811404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.811404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.942395 (E_RNA) where: Base-Base interactions energy: -436.898 where: short stacking energy: -169.303 Base-Backbone interact. energy: -0.000 local terms energy: -162.044036 where: bonds (distance) C4'-P energy: -24.517 bonds (distance) P-C4' energy: -26.032 flat angles C4'-P-C4' energy: -34.984 flat angles P-C4'-P energy: -24.537 tors. eta vs tors. theta energy: -51.973 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -578.241646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.241646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.422331 (E_RNA) where: Base-Base interactions energy: -431.536 where: short stacking energy: -160.664 Base-Backbone interact. energy: -0.001 local terms energy: -146.884736 where: bonds (distance) C4'-P energy: -27.421 bonds (distance) P-C4' energy: -19.758 flat angles C4'-P-C4' energy: -29.640 flat angles P-C4'-P energy: -19.064 tors. eta vs tors. theta energy: -51.001 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -580.930777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.930777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.198775 (E_RNA) where: Base-Base interactions energy: -424.557 where: short stacking energy: -161.469 Base-Backbone interact. energy: -0.000 local terms energy: -156.641704 where: bonds (distance) C4'-P energy: -24.865 bonds (distance) P-C4' energy: -21.338 flat angles C4'-P-C4' energy: -34.931 flat angles P-C4'-P energy: -23.736 tors. eta vs tors. theta energy: -51.772 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -570.218547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.218547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.494795 (E_RNA) where: Base-Base interactions energy: -413.836 where: short stacking energy: -156.931 Base-Backbone interact. energy: -0.003 local terms energy: -156.655248 where: bonds (distance) C4'-P energy: -22.852 bonds (distance) P-C4' energy: -27.663 flat angles C4'-P-C4' energy: -31.629 flat angles P-C4'-P energy: -23.691 tors. eta vs tors. theta energy: -50.820 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -571.013202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.013202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.590377 (E_RNA) where: Base-Base interactions energy: -414.831 where: short stacking energy: -158.644 Base-Backbone interact. energy: -0.166 local terms energy: -156.593878 where: bonds (distance) C4'-P energy: -27.975 bonds (distance) P-C4' energy: -22.966 flat angles C4'-P-C4' energy: -31.758 flat angles P-C4'-P energy: -25.620 tors. eta vs tors. theta energy: -48.275 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -555.182542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.182542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.729283 (E_RNA) where: Base-Base interactions energy: -398.151 where: short stacking energy: -151.984 Base-Backbone interact. energy: -0.123 local terms energy: -157.455160 where: bonds (distance) C4'-P energy: -26.375 bonds (distance) P-C4' energy: -31.494 flat angles C4'-P-C4' energy: -31.084 flat angles P-C4'-P energy: -20.252 tors. eta vs tors. theta energy: -48.250 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -550.345889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.345889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.671871 (E_RNA) where: Base-Base interactions energy: -409.710 where: short stacking energy: -154.734 Base-Backbone interact. energy: -0.002 local terms energy: -140.959839 where: bonds (distance) C4'-P energy: -16.206 bonds (distance) P-C4' energy: -28.015 flat angles C4'-P-C4' energy: -30.516 flat angles P-C4'-P energy: -18.765 tors. eta vs tors. theta energy: -47.459 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: 6 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -556.763152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.763152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.918616 (E_RNA) where: Base-Base interactions energy: -409.869 where: short stacking energy: -155.339 Base-Backbone interact. energy: -0.016 local terms energy: -147.033056 where: bonds (distance) C4'-P energy: -22.646 bonds (distance) P-C4' energy: -20.805 flat angles C4'-P-C4' energy: -32.854 flat angles P-C4'-P energy: -21.597 tors. eta vs tors. theta energy: -49.131 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -472.939492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.939492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.413831 (E_RNA) where: Base-Base interactions energy: -368.562 where: short stacking energy: -140.838 Base-Backbone interact. energy: -0.964 local terms energy: -105.887980 where: bonds (distance) C4'-P energy: -6.868 bonds (distance) P-C4' energy: -18.019 flat angles C4'-P-C4' energy: -26.259 flat angles P-C4'-P energy: -16.966 tors. eta vs tors. theta energy: -37.776 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: 1, replica: 3 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -601.248849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.248849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.360034 (E_RNA) where: Base-Base interactions energy: -433.715 where: short stacking energy: -167.429 Base-Backbone interact. energy: -0.002 local terms energy: -167.643643 where: bonds (distance) C4'-P energy: -27.438 bonds (distance) P-C4' energy: -30.770 flat angles C4'-P-C4' energy: -34.432 flat angles P-C4'-P energy: -24.975 tors. eta vs tors. theta energy: -50.028 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -580.426215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.426215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.830193 (E_RNA) where: Base-Base interactions energy: -422.795 where: short stacking energy: -158.652 Base-Backbone interact. energy: -0.486 local terms energy: -160.730126 where: bonds (distance) C4'-P energy: -24.190 bonds (distance) P-C4' energy: -31.867 flat angles C4'-P-C4' energy: -32.971 flat angles P-C4'-P energy: -22.873 tors. eta vs tors. theta energy: -48.829 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.181 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -589.727565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.727565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.989407 (E_RNA) where: Base-Base interactions energy: -430.259 where: short stacking energy: -163.314 Base-Backbone interact. energy: -0.002 local terms energy: -159.728028 where: bonds (distance) C4'-P energy: -24.209 bonds (distance) P-C4' energy: -28.486 flat angles C4'-P-C4' energy: -33.898 flat angles P-C4'-P energy: -23.770 tors. eta vs tors. theta energy: -49.365 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -573.854828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.854828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.095446 (E_RNA) where: Base-Base interactions energy: -418.636 where: short stacking energy: -162.379 Base-Backbone interact. energy: -0.001 local terms energy: -155.458159 where: bonds (distance) C4'-P energy: -28.805 bonds (distance) P-C4' energy: -25.049 flat angles C4'-P-C4' energy: -31.242 flat angles P-C4'-P energy: -22.068 tors. eta vs tors. theta energy: -48.296 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -571.597052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.597052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.769482 (E_RNA) where: Base-Base interactions energy: -417.085 where: short stacking energy: -156.499 Base-Backbone interact. energy: -0.017 local terms energy: -154.667224 where: bonds (distance) C4'-P energy: -25.323 bonds (distance) P-C4' energy: -27.933 flat angles C4'-P-C4' energy: -30.941 flat angles P-C4'-P energy: -19.585 tors. eta vs tors. theta energy: -50.885 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -568.417826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.417826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.810557 (E_RNA) where: Base-Base interactions energy: -417.312 where: short stacking energy: -164.559 Base-Backbone interact. energy: -0.002 local terms energy: -151.496777 where: bonds (distance) C4'-P energy: -27.560 bonds (distance) P-C4' energy: -28.277 flat angles C4'-P-C4' energy: -29.431 flat angles P-C4'-P energy: -20.807 tors. eta vs tors. theta energy: -45.423 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: 8 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -546.734862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.734862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.131816 (E_RNA) where: Base-Base interactions energy: -410.642 where: short stacking energy: -160.068 Base-Backbone interact. energy: -0.002 local terms energy: -136.487801 where: bonds (distance) C4'-P energy: -23.137 bonds (distance) P-C4' energy: -21.733 flat angles C4'-P-C4' energy: -21.190 flat angles P-C4'-P energy: -19.451 tors. eta vs tors. theta energy: -50.976 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: 6 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -559.411279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.411279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.761336 (E_RNA) where: Base-Base interactions energy: -407.418 where: short stacking energy: -153.788 Base-Backbone interact. energy: -0.026 local terms energy: -152.316595 where: bonds (distance) C4'-P energy: -22.841 bonds (distance) P-C4' energy: -29.406 flat angles C4'-P-C4' energy: -28.147 flat angles P-C4'-P energy: -22.439 tors. eta vs tors. theta energy: -49.484 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: 5 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -545.440873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.440873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.811364 (E_RNA) where: Base-Base interactions energy: -409.233 where: short stacking energy: -155.421 Base-Backbone interact. energy: -0.002 local terms energy: -137.030474 where: bonds (distance) C4'-P energy: -22.544 bonds (distance) P-C4' energy: -20.078 flat angles C4'-P-C4' energy: -25.785 flat angles P-C4'-P energy: -20.079 tors. eta vs tors. theta energy: -48.546 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.454 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -489.960757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.960757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.196280 (E_RNA) where: Base-Base interactions energy: -366.035 where: short stacking energy: -134.619 Base-Backbone interact. energy: 0.153 local terms energy: -125.314230 where: bonds (distance) C4'-P energy: -23.807 bonds (distance) P-C4' energy: -24.742 flat angles C4'-P-C4' energy: -24.877 flat angles P-C4'-P energy: -12.876 tors. eta vs tors. theta energy: -39.013 Dist. restrs. and SS energy: 1.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -594.319497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.319497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.625830 (E_RNA) where: Base-Base interactions energy: -431.270 where: short stacking energy: -160.334 Base-Backbone interact. energy: -0.000 local terms energy: -163.355648 where: bonds (distance) C4'-P energy: -26.081 bonds (distance) P-C4' energy: -28.372 flat angles C4'-P-C4' energy: -31.823 flat angles P-C4'-P energy: -25.617 tors. eta vs tors. theta energy: -51.464 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -605.378087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.378087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.708832 (E_RNA) where: Base-Base interactions energy: -435.964 where: short stacking energy: -163.877 Base-Backbone interact. energy: -0.000 local terms energy: -169.744249 where: bonds (distance) C4'-P energy: -24.852 bonds (distance) P-C4' energy: -32.758 flat angles C4'-P-C4' energy: -35.430 flat angles P-C4'-P energy: -24.649 tors. eta vs tors. theta energy: -52.055 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: 1 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -577.306231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.306231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.420330 (E_RNA) where: Base-Base interactions energy: -428.338 where: short stacking energy: -161.404 Base-Backbone interact. energy: -0.027 local terms energy: -149.055486 where: bonds (distance) C4'-P energy: -18.328 bonds (distance) P-C4' energy: -27.401 flat angles C4'-P-C4' energy: -32.075 flat angles P-C4'-P energy: -21.335 tors. eta vs tors. theta energy: -49.916 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -581.629198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.629198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.846708 (E_RNA) where: Base-Base interactions energy: -427.064 where: short stacking energy: -160.904 Base-Backbone interact. energy: -0.000 local terms energy: -154.782661 where: bonds (distance) C4'-P energy: -20.332 bonds (distance) P-C4' energy: -26.334 flat angles C4'-P-C4' energy: -31.974 flat angles P-C4'-P energy: -25.213 tors. eta vs tors. theta energy: -50.930 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -571.226810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.226810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.613222 (E_RNA) where: Base-Base interactions energy: -416.312 where: short stacking energy: -159.649 Base-Backbone interact. energy: -0.001 local terms energy: -157.443984 where: bonds (distance) C4'-P energy: -23.704 bonds (distance) P-C4' energy: -29.282 flat angles C4'-P-C4' energy: -33.583 flat angles P-C4'-P energy: -21.991 tors. eta vs tors. theta energy: -48.884 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.144 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -572.748837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.748837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.503292 (E_RNA) where: Base-Base interactions energy: -411.913 where: short stacking energy: -159.266 Base-Backbone interact. energy: -0.000 local terms energy: -161.589597 where: bonds (distance) C4'-P energy: -27.084 bonds (distance) P-C4' energy: -30.154 flat angles C4'-P-C4' energy: -29.980 flat angles P-C4'-P energy: -22.101 tors. eta vs tors. theta energy: -52.269 Dist. restrs. and SS energy: 0.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -548.438303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.438303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.781647 (E_RNA) where: Base-Base interactions energy: -404.797 where: short stacking energy: -154.989 Base-Backbone interact. energy: -0.003 local terms energy: -143.981329 where: bonds (distance) C4'-P energy: -21.044 bonds (distance) P-C4' energy: -31.161 flat angles C4'-P-C4' energy: -26.184 flat angles P-C4'-P energy: -18.576 tors. eta vs tors. theta energy: -47.016 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -537.641582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.641582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.286087 (E_RNA) where: Base-Base interactions energy: -392.821 where: short stacking energy: -156.195 Base-Backbone interact. energy: -0.064 local terms energy: -145.400521 where: bonds (distance) C4'-P energy: -18.846 bonds (distance) P-C4' energy: -28.329 flat angles C4'-P-C4' energy: -29.520 flat angles P-C4'-P energy: -19.651 tors. eta vs tors. theta energy: -49.055 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -552.392808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.392808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.983989 (E_RNA) where: Base-Base interactions energy: -412.794 where: short stacking energy: -161.043 Base-Backbone interact. energy: -0.122 local terms energy: -140.067493 where: bonds (distance) C4'-P energy: -27.208 bonds (distance) P-C4' energy: -14.078 flat angles C4'-P-C4' energy: -28.543 flat angles P-C4'-P energy: -19.988 tors. eta vs tors. theta energy: -50.250 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -474.066776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.066776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.851931 (E_RNA) where: Base-Base interactions energy: -348.520 where: short stacking energy: -127.559 Base-Backbone interact. energy: -0.489 local terms energy: -128.842954 where: bonds (distance) C4'-P energy: -22.458 bonds (distance) P-C4' energy: -19.802 flat angles C4'-P-C4' energy: -24.994 flat angles P-C4'-P energy: -23.956 tors. eta vs tors. theta energy: -37.632 Dist. restrs. and SS energy: 3.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -601.819084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.819084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.020689 (E_RNA) where: Base-Base interactions energy: -438.250 where: short stacking energy: -169.697 Base-Backbone interact. energy: -0.001 local terms energy: -163.769566 where: bonds (distance) C4'-P energy: -25.114 bonds (distance) P-C4' energy: -32.065 flat angles C4'-P-C4' energy: -36.285 flat angles P-C4'-P energy: -20.514 tors. eta vs tors. theta energy: -49.792 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -591.215562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.215562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.617021 (E_RNA) where: Base-Base interactions energy: -423.258 where: short stacking energy: -162.468 Base-Backbone interact. energy: -0.002 local terms energy: -168.356601 where: bonds (distance) C4'-P energy: -27.861 bonds (distance) P-C4' energy: -27.543 flat angles C4'-P-C4' energy: -34.785 flat angles P-C4'-P energy: -27.767 tors. eta vs tors. theta energy: -50.401 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -588.790596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.790596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.943272 (E_RNA) where: Base-Base interactions energy: -423.512 where: short stacking energy: -162.743 Base-Backbone interact. energy: -0.000 local terms energy: -165.430745 where: bonds (distance) C4'-P energy: -29.170 bonds (distance) P-C4' energy: -27.069 flat angles C4'-P-C4' energy: -33.573 flat angles P-C4'-P energy: -24.324 tors. eta vs tors. theta energy: -51.295 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -583.048178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.048178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.213317 (E_RNA) where: Base-Base interactions energy: -429.295 where: short stacking energy: -165.845 Base-Backbone interact. energy: -0.001 local terms energy: -153.917373 where: bonds (distance) C4'-P energy: -25.444 bonds (distance) P-C4' energy: -25.402 flat angles C4'-P-C4' energy: -27.276 flat angles P-C4'-P energy: -24.290 tors. eta vs tors. theta energy: -51.506 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: 10 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -568.875757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.875757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.069954 (E_RNA) where: Base-Base interactions energy: -415.045 where: short stacking energy: -153.772 Base-Backbone interact. energy: -0.001 local terms energy: -154.023711 where: bonds (distance) C4'-P energy: -27.409 bonds (distance) P-C4' energy: -26.500 flat angles C4'-P-C4' energy: -30.757 flat angles P-C4'-P energy: -21.011 tors. eta vs tors. theta energy: -48.347 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: 6, replica: 2 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -573.934839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.934839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.346260 (E_RNA) where: Base-Base interactions energy: -422.261 where: short stacking energy: -162.195 Base-Backbone interact. energy: -0.295 local terms energy: -151.789428 where: bonds (distance) C4'-P energy: -21.829 bonds (distance) P-C4' energy: -22.998 flat angles C4'-P-C4' energy: -34.610 flat angles P-C4'-P energy: -22.050 tors. eta vs tors. theta energy: -50.303 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: 8 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -555.619144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.619144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.815927 (E_RNA) where: Base-Base interactions energy: -419.202 where: short stacking energy: -159.082 Base-Backbone interact. energy: -0.001 local terms energy: -136.613238 where: bonds (distance) C4'-P energy: -27.292 bonds (distance) P-C4' energy: -16.070 flat angles C4'-P-C4' energy: -26.984 flat angles P-C4'-P energy: -16.578 tors. eta vs tors. theta energy: -49.689 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -544.011129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.011129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.278492 (E_RNA) where: Base-Base interactions energy: -400.362 where: short stacking energy: -153.230 Base-Backbone interact. energy: -0.000 local terms energy: -143.916017 where: bonds (distance) C4'-P energy: -23.023 bonds (distance) P-C4' energy: -20.223 flat angles C4'-P-C4' energy: -30.667 flat angles P-C4'-P energy: -24.376 tors. eta vs tors. theta energy: -45.627 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: 6 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -540.692092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.692092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.058445 (E_RNA) where: Base-Base interactions energy: -393.096 where: short stacking energy: -142.338 Base-Backbone interact. energy: -0.042 local terms energy: -147.920698 where: bonds (distance) C4'-P energy: -19.880 bonds (distance) P-C4' energy: -23.736 flat angles C4'-P-C4' energy: -29.009 flat angles P-C4'-P energy: -27.544 tors. eta vs tors. theta energy: -47.752 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -484.401639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.401639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.576610 (E_RNA) where: Base-Base interactions energy: -351.599 where: short stacking energy: -124.274 Base-Backbone interact. energy: 0.432 local terms energy: -136.409929 where: bonds (distance) C4'-P energy: -23.630 bonds (distance) P-C4' energy: -22.301 flat angles C4'-P-C4' energy: -29.044 flat angles P-C4'-P energy: -19.661 tors. eta vs tors. theta energy: -41.775 Dist. restrs. and SS energy: 3.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -590.123856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.123856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.493470 (E_RNA) where: Base-Base interactions energy: -422.037 where: short stacking energy: -163.120 Base-Backbone interact. energy: -0.000 local terms energy: -168.456217 where: bonds (distance) C4'-P energy: -29.727 bonds (distance) P-C4' energy: -31.378 flat angles C4'-P-C4' energy: -32.185 flat angles P-C4'-P energy: -24.322 tors. eta vs tors. theta energy: -50.844 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -594.649820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.649820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.940784 (E_RNA) where: Base-Base interactions energy: -431.320 where: short stacking energy: -167.068 Base-Backbone interact. energy: -0.051 local terms energy: -163.569664 where: bonds (distance) C4'-P energy: -28.723 bonds (distance) P-C4' energy: -26.979 flat angles C4'-P-C4' energy: -28.628 flat angles P-C4'-P energy: -27.690 tors. eta vs tors. theta energy: -51.550 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: 184 Temperature: 1.000000 Total energy: -588.920615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.920615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.432977 (E_RNA) where: Base-Base interactions energy: -426.193 where: short stacking energy: -164.295 Base-Backbone interact. energy: -0.001 local terms energy: -163.239458 where: bonds (distance) C4'-P energy: -28.748 bonds (distance) P-C4' energy: -32.130 flat angles C4'-P-C4' energy: -29.771 flat angles P-C4'-P energy: -23.381 tors. eta vs tors. theta energy: -49.209 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -589.450871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.450871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.608403 (E_RNA) where: Base-Base interactions energy: -430.882 where: short stacking energy: -164.687 Base-Backbone interact. energy: -0.001 local terms energy: -158.726185 where: bonds (distance) C4'-P energy: -25.511 bonds (distance) P-C4' energy: -27.478 flat angles C4'-P-C4' energy: -29.557 flat angles P-C4'-P energy: -25.000 tors. eta vs tors. theta energy: -51.181 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -572.231755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.231755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.593045 (E_RNA) where: Base-Base interactions energy: -425.570 where: short stacking energy: -163.389 Base-Backbone interact. energy: -0.004 local terms energy: -147.842935 where: bonds (distance) C4'-P energy: -21.138 bonds (distance) P-C4' energy: -21.034 flat angles C4'-P-C4' energy: -31.345 flat angles P-C4'-P energy: -25.291 tors. eta vs tors. theta energy: -49.035 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.823 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -567.764297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.764297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.498838 (E_RNA) where: Base-Base interactions energy: -412.777 where: short stacking energy: -159.846 Base-Backbone interact. energy: -0.001 local terms energy: -155.720992 where: bonds (distance) C4'-P energy: -27.832 bonds (distance) P-C4' energy: -25.409 flat angles C4'-P-C4' energy: -31.797 flat angles P-C4'-P energy: -22.688 tors. eta vs tors. theta energy: -47.995 Dist. restrs. and SS energy: 0.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -561.851045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.851045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.196611 (E_RNA) where: Base-Base interactions energy: -421.403 where: short stacking energy: -159.660 Base-Backbone interact. energy: -0.616 local terms energy: -140.177614 where: bonds (distance) C4'-P energy: -19.669 bonds (distance) P-C4' energy: -24.693 flat angles C4'-P-C4' energy: -25.043 flat angles P-C4'-P energy: -21.110 tors. eta vs tors. theta energy: -49.663 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: 8, replica: 5 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -549.701248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.701248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.876086 (E_RNA) where: Base-Base interactions energy: -402.359 where: short stacking energy: -155.893 Base-Backbone interact. energy: -0.011 local terms energy: -148.695793 where: bonds (distance) C4'-P energy: -27.582 bonds (distance) P-C4' energy: -30.085 flat angles C4'-P-C4' energy: -27.774 flat angles P-C4'-P energy: -16.743 tors. eta vs tors. theta energy: -46.512 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.190 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -543.187700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.187700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.558079 (E_RNA) where: Base-Base interactions energy: -399.825 where: short stacking energy: -142.632 Base-Backbone interact. energy: 0.927 local terms energy: -144.659583 where: bonds (distance) C4'-P energy: -26.053 bonds (distance) P-C4' energy: -27.353 flat angles C4'-P-C4' energy: -28.419 flat angles P-C4'-P energy: -15.676 tors. eta vs tors. theta energy: -47.159 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: 10, replica: 9 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -489.078109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.078109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.924070 (E_RNA) where: Base-Base interactions energy: -360.656 where: short stacking energy: -135.237 Base-Backbone interact. energy: 1.879 local terms energy: -134.146605 where: bonds (distance) C4'-P energy: -17.890 bonds (distance) P-C4' energy: -25.879 flat angles C4'-P-C4' energy: -26.217 flat angles P-C4'-P energy: -23.418 tors. eta vs tors. theta energy: -40.744 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: 1, replica: 1 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -605.849019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.849019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.112204 (E_RNA) where: Base-Base interactions energy: -435.713 where: short stacking energy: -169.835 Base-Backbone interact. energy: -0.000 local terms energy: -170.398576 where: bonds (distance) C4'-P energy: -27.986 bonds (distance) P-C4' energy: -31.687 flat angles C4'-P-C4' energy: -34.478 flat angles P-C4'-P energy: -26.856 tors. eta vs tors. theta energy: -49.392 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -592.297469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.297469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.469815 (E_RNA) where: Base-Base interactions energy: -433.257 where: short stacking energy: -161.750 Base-Backbone interact. energy: -0.001 local terms energy: -159.211761 where: bonds (distance) C4'-P energy: -22.174 bonds (distance) P-C4' energy: -31.281 flat angles C4'-P-C4' energy: -30.161 flat angles P-C4'-P energy: -24.099 tors. eta vs tors. theta energy: -51.497 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -586.318979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.318979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.455438 (E_RNA) where: Base-Base interactions energy: -434.234 where: short stacking energy: -162.723 Base-Backbone interact. energy: -0.002 local terms energy: -152.218673 where: bonds (distance) C4'-P energy: -22.221 bonds (distance) P-C4' energy: -25.551 flat angles C4'-P-C4' energy: -30.688 flat angles P-C4'-P energy: -24.110 tors. eta vs tors. theta energy: -49.649 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -570.675561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.675561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.135388 (E_RNA) where: Base-Base interactions energy: -411.811 where: short stacking energy: -157.015 Base-Backbone interact. energy: -0.002 local terms energy: -161.291382 where: bonds (distance) C4'-P energy: -28.090 bonds (distance) P-C4' energy: -32.320 flat angles C4'-P-C4' energy: -30.255 flat angles P-C4'-P energy: -22.820 tors. eta vs tors. theta energy: -47.807 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.969 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -585.929927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.929927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.004031 (E_RNA) where: Base-Base interactions energy: -423.342 where: short stacking energy: -161.957 Base-Backbone interact. energy: -0.001 local terms energy: -162.661217 where: bonds (distance) C4'-P energy: -31.147 bonds (distance) P-C4' energy: -23.685 flat angles C4'-P-C4' energy: -34.703 flat angles P-C4'-P energy: -20.646 tors. eta vs tors. theta energy: -52.480 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: 8 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -551.382016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.382016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.110090 (E_RNA) where: Base-Base interactions energy: -406.738 where: short stacking energy: -151.933 Base-Backbone interact. energy: -0.001 local terms energy: -145.371419 where: bonds (distance) C4'-P energy: -16.010 bonds (distance) P-C4' energy: -30.666 flat angles C4'-P-C4' energy: -32.075 flat angles P-C4'-P energy: -19.269 tors. eta vs tors. theta energy: -47.352 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -546.713075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.713075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.391442 (E_RNA) where: Base-Base interactions energy: -403.767 where: short stacking energy: -153.500 Base-Backbone interact. energy: -0.280 local terms energy: -143.343847 where: bonds (distance) C4'-P energy: -19.418 bonds (distance) P-C4' energy: -24.379 flat angles C4'-P-C4' energy: -29.175 flat angles P-C4'-P energy: -24.940 tors. eta vs tors. theta energy: -45.432 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: 8, replica: 5 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -540.746756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.746756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.717287 (E_RNA) where: Base-Base interactions energy: -393.490 where: short stacking energy: -143.154 Base-Backbone interact. energy: -0.487 local terms energy: -147.739773 where: bonds (distance) C4'-P energy: -23.970 bonds (distance) P-C4' energy: -22.650 flat angles C4'-P-C4' energy: -29.841 flat angles P-C4'-P energy: -25.097 tors. eta vs tors. theta energy: -46.181 Dist. restrs. and SS energy: 0.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -539.017711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.017711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.259316 (E_RNA) where: Base-Base interactions energy: -394.532 where: short stacking energy: -144.667 Base-Backbone interact. energy: -0.150 local terms energy: -144.576770 where: bonds (distance) C4'-P energy: -23.273 bonds (distance) P-C4' energy: -18.913 flat angles C4'-P-C4' energy: -30.729 flat angles P-C4'-P energy: -22.878 tors. eta vs tors. theta energy: -48.784 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -493.575195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.575195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.692853 (E_RNA) where: Base-Base interactions energy: -362.315 where: short stacking energy: -121.832 Base-Backbone interact. energy: 0.371 local terms energy: -131.749182 where: bonds (distance) C4'-P energy: -17.580 bonds (distance) P-C4' energy: -26.612 flat angles C4'-P-C4' energy: -30.884 flat angles P-C4'-P energy: -18.294 tors. eta vs tors. theta energy: -38.379 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -593.606116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.606116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.832597 (E_RNA) where: Base-Base interactions energy: -429.599 where: short stacking energy: -164.414 Base-Backbone interact. energy: -0.003 local terms energy: -164.230788 where: bonds (distance) C4'-P energy: -20.339 bonds (distance) P-C4' energy: -32.019 flat angles C4'-P-C4' energy: -34.195 flat angles P-C4'-P energy: -25.139 tors. eta vs tors. theta energy: -52.539 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -582.986589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.986589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.189194 (E_RNA) where: Base-Base interactions energy: -426.313 where: short stacking energy: -162.118 Base-Backbone interact. energy: -0.000 local terms energy: -156.969452 where: bonds (distance) C4'-P energy: -21.900 bonds (distance) P-C4' energy: -27.646 flat angles C4'-P-C4' energy: -29.635 flat angles P-C4'-P energy: -27.109 tors. eta vs tors. theta energy: -50.680 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.093 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -582.660422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.660422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.866188 (E_RNA) where: Base-Base interactions energy: -427.251 where: short stacking energy: -164.163 Base-Backbone interact. energy: -0.001 local terms energy: -155.615008 where: bonds (distance) C4'-P energy: -21.037 bonds (distance) P-C4' energy: -31.721 flat angles C4'-P-C4' energy: -30.868 flat angles P-C4'-P energy: -21.936 tors. eta vs tors. theta energy: -50.054 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -570.098235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.098235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.223062 (E_RNA) where: Base-Base interactions energy: -418.183 where: short stacking energy: -156.184 Base-Backbone interact. energy: -0.004 local terms energy: -152.068073 where: bonds (distance) C4'-P energy: -24.048 bonds (distance) P-C4' energy: -23.647 flat angles C4'-P-C4' energy: -30.660 flat angles P-C4'-P energy: -24.558 tors. eta vs tors. theta energy: -49.155 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.032 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -572.211756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.211756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.544896 (E_RNA) where: Base-Base interactions energy: -414.182 where: short stacking energy: -159.031 Base-Backbone interact. energy: -0.001 local terms energy: -158.361970 where: bonds (distance) C4'-P energy: -25.440 bonds (distance) P-C4' energy: -28.474 flat angles C4'-P-C4' energy: -31.263 flat angles P-C4'-P energy: -22.285 tors. eta vs tors. theta energy: -50.900 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: 8 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -570.927072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.927072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.136026 (E_RNA) where: Base-Base interactions energy: -414.726 where: short stacking energy: -158.852 Base-Backbone interact. energy: -0.004 local terms energy: -156.406483 where: bonds (distance) C4'-P energy: -22.911 bonds (distance) P-C4' energy: -25.111 flat angles C4'-P-C4' energy: -34.198 flat angles P-C4'-P energy: -26.702 tors. eta vs tors. theta energy: -47.485 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: 5 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -563.965927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.965927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.202905 (E_RNA) where: Base-Base interactions energy: -418.283 where: short stacking energy: -153.316 Base-Backbone interact. energy: -0.001 local terms energy: -145.919620 where: bonds (distance) C4'-P energy: -25.370 bonds (distance) P-C4' energy: -22.020 flat angles C4'-P-C4' energy: -31.357 flat angles P-C4'-P energy: -19.541 tors. eta vs tors. theta energy: -47.632 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -539.286730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.286730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.238722 (E_RNA) where: Base-Base interactions energy: -398.754 where: short stacking energy: -151.095 Base-Backbone interact. energy: -0.001 local terms energy: -141.483251 where: bonds (distance) C4'-P energy: -25.382 bonds (distance) P-C4' energy: -18.950 flat angles C4'-P-C4' energy: -30.363 flat angles P-C4'-P energy: -18.953 tors. eta vs tors. theta energy: -47.836 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: 9, replica: 6 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -542.612919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.612919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.884284 (E_RNA) where: Base-Base interactions energy: -405.093 where: short stacking energy: -153.413 Base-Backbone interact. energy: -0.012 local terms energy: -137.780201 where: bonds (distance) C4'-P energy: -23.241 bonds (distance) P-C4' energy: -19.453 flat angles C4'-P-C4' energy: -27.709 flat angles P-C4'-P energy: -16.320 tors. eta vs tors. theta energy: -51.058 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -483.567019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.567019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.859768 (E_RNA) where: Base-Base interactions energy: -356.979 where: short stacking energy: -123.946 Base-Backbone interact. energy: -0.415 local terms energy: -127.466095 where: bonds (distance) C4'-P energy: -20.723 bonds (distance) P-C4' energy: -21.961 flat angles C4'-P-C4' energy: -27.343 flat angles P-C4'-P energy: -18.757 tors. eta vs tors. theta energy: -38.681 Dist. restrs. and SS energy: 1.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -604.609815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.609815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.752083 (E_RNA) where: Base-Base interactions energy: -438.198 where: short stacking energy: -167.122 Base-Backbone interact. energy: -0.002 local terms energy: -169.179816 where: bonds (distance) C4'-P energy: -29.050 bonds (distance) P-C4' energy: -27.870 flat angles C4'-P-C4' energy: -34.086 flat angles P-C4'-P energy: -25.722 tors. eta vs tors. theta energy: -52.452 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.628 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -587.526231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.526231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.651507 (E_RNA) where: Base-Base interactions energy: -430.254 where: short stacking energy: -163.866 Base-Backbone interact. energy: -0.001 local terms energy: -157.397225 where: bonds (distance) C4'-P energy: -26.638 bonds (distance) P-C4' energy: -26.919 flat angles C4'-P-C4' energy: -28.874 flat angles P-C4'-P energy: -24.382 tors. eta vs tors. theta energy: -50.584 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: 1 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -578.558348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.558348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.671607 (E_RNA) where: Base-Base interactions energy: -424.089 where: short stacking energy: -163.448 Base-Backbone interact. energy: -0.004 local terms energy: -154.578711 where: bonds (distance) C4'-P energy: -18.269 bonds (distance) P-C4' energy: -30.561 flat angles C4'-P-C4' energy: -30.764 flat angles P-C4'-P energy: -28.064 tors. eta vs tors. theta energy: -46.920 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -579.552331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.552331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.646499 (E_RNA) where: Base-Base interactions energy: -424.127 where: short stacking energy: -160.194 Base-Backbone interact. energy: -0.289 local terms energy: -155.229951 where: bonds (distance) C4'-P energy: -24.052 bonds (distance) P-C4' energy: -26.181 flat angles C4'-P-C4' energy: -31.622 flat angles P-C4'-P energy: -22.448 tors. eta vs tors. theta energy: -50.927 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -566.723313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.723313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.975123 (E_RNA) where: Base-Base interactions energy: -419.851 where: short stacking energy: -163.220 Base-Backbone interact. energy: -0.002 local terms energy: -147.956375 where: bonds (distance) C4'-P energy: -21.027 bonds (distance) P-C4' energy: -25.567 flat angles C4'-P-C4' energy: -29.042 flat angles P-C4'-P energy: -23.674 tors. eta vs tors. theta energy: -48.646 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.834 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -557.921265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.921265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.991733 (E_RNA) where: Base-Base interactions energy: -413.943 where: short stacking energy: -151.273 Base-Backbone interact. energy: -0.000 local terms energy: -144.200689 where: bonds (distance) C4'-P energy: -25.137 bonds (distance) P-C4' energy: -13.531 flat angles C4'-P-C4' energy: -28.236 flat angles P-C4'-P energy: -27.107 tors. eta vs tors. theta energy: -50.190 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.153 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -570.013949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.013949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.241823 (E_RNA) where: Base-Base interactions energy: -412.857 where: short stacking energy: -158.397 Base-Backbone interact. energy: -0.003 local terms energy: -157.382397 where: bonds (distance) C4'-P energy: -28.213 bonds (distance) P-C4' energy: -26.927 flat angles C4'-P-C4' energy: -30.753 flat angles P-C4'-P energy: -20.506 tors. eta vs tors. theta energy: -50.985 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -551.282509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.282509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.647746 (E_RNA) where: Base-Base interactions energy: -413.953 where: short stacking energy: -154.225 Base-Backbone interact. energy: -0.001 local terms energy: -137.694030 where: bonds (distance) C4'-P energy: -17.997 bonds (distance) P-C4' energy: -18.886 flat angles C4'-P-C4' energy: -29.033 flat angles P-C4'-P energy: -23.342 tors. eta vs tors. theta energy: -48.437 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: 2 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -537.539915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.539915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.848981 (E_RNA) where: Base-Base interactions energy: -388.908 where: short stacking energy: -142.363 Base-Backbone interact. energy: -0.007 local terms energy: -148.934335 where: bonds (distance) C4'-P energy: -21.052 bonds (distance) P-C4' energy: -25.510 flat angles C4'-P-C4' energy: -31.059 flat angles P-C4'-P energy: -22.864 tors. eta vs tors. theta energy: -48.450 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: 187 Temperature: 1.350000 Total energy: -480.859207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.859207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.200171 (E_RNA) where: Base-Base interactions energy: -350.892 where: short stacking energy: -123.439 Base-Backbone interact. energy: 0.098 local terms energy: -133.405924 where: bonds (distance) C4'-P energy: -23.104 bonds (distance) P-C4' energy: -26.762 flat angles C4'-P-C4' energy: -31.658 flat angles P-C4'-P energy: -14.680 tors. eta vs tors. theta energy: -37.203 Dist. restrs. and SS energy: 3.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -594.613809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.613809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.832433 (E_RNA) where: Base-Base interactions energy: -431.309 where: short stacking energy: -163.540 Base-Backbone interact. energy: -0.001 local terms energy: -163.521622 where: bonds (distance) C4'-P energy: -30.429 bonds (distance) P-C4' energy: -30.493 flat angles C4'-P-C4' energy: -31.434 flat angles P-C4'-P energy: -21.606 tors. eta vs tors. theta energy: -49.559 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -592.018666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.018666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.256802 (E_RNA) where: Base-Base interactions energy: -426.382 where: short stacking energy: -165.218 Base-Backbone interact. energy: -0.008 local terms energy: -165.902842 where: bonds (distance) C4'-P energy: -25.755 bonds (distance) P-C4' energy: -32.326 flat angles C4'-P-C4' energy: -32.867 flat angles P-C4'-P energy: -22.849 tors. eta vs tors. theta energy: -52.106 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.036 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -582.908163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.908163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.153219 (E_RNA) where: Base-Base interactions energy: -420.674 where: short stacking energy: -159.264 Base-Backbone interact. energy: -0.001 local terms energy: -162.478730 where: bonds (distance) C4'-P energy: -23.714 bonds (distance) P-C4' energy: -30.432 flat angles C4'-P-C4' energy: -31.960 flat angles P-C4'-P energy: -26.052 tors. eta vs tors. theta energy: -50.322 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -569.209099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.209099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.407006 (E_RNA) where: Base-Base interactions energy: -413.166 where: short stacking energy: -162.231 Base-Backbone interact. energy: -0.002 local terms energy: -156.238852 where: bonds (distance) C4'-P energy: -30.028 bonds (distance) P-C4' energy: -28.004 flat angles C4'-P-C4' energy: -30.385 flat angles P-C4'-P energy: -17.052 tors. eta vs tors. theta energy: -50.769 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -574.886684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.886684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.034458 (E_RNA) where: Base-Base interactions energy: -429.018 where: short stacking energy: -159.305 Base-Backbone interact. energy: -0.001 local terms energy: -146.048324 where: bonds (distance) C4'-P energy: -20.890 bonds (distance) P-C4' energy: -12.388 flat angles C4'-P-C4' energy: -33.752 flat angles P-C4'-P energy: -27.179 tors. eta vs tors. theta energy: -51.838 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.033 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -560.808787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.808787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.172180 (E_RNA) where: Base-Base interactions energy: -410.445 where: short stacking energy: -155.341 Base-Backbone interact. energy: -0.290 local terms energy: -150.891906 where: bonds (distance) C4'-P energy: -30.940 bonds (distance) P-C4' energy: -23.608 flat angles C4'-P-C4' energy: -26.145 flat angles P-C4'-P energy: -23.026 tors. eta vs tors. theta energy: -47.172 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.455 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -559.597093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.597093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.613465 (E_RNA) where: Base-Base interactions energy: -407.453 where: short stacking energy: -151.231 Base-Backbone interact. energy: -0.000 local terms energy: -152.159973 where: bonds (distance) C4'-P energy: -17.120 bonds (distance) P-C4' energy: -34.160 flat angles C4'-P-C4' energy: -30.051 flat angles P-C4'-P energy: -23.454 tors. eta vs tors. theta energy: -47.374 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -548.469370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.469370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.283369 (E_RNA) where: Base-Base interactions energy: -393.041 where: short stacking energy: -150.092 Base-Backbone interact. energy: -0.122 local terms energy: -156.120393 where: bonds (distance) C4'-P energy: -29.196 bonds (distance) P-C4' energy: -26.777 flat angles C4'-P-C4' energy: -32.479 flat angles P-C4'-P energy: -18.926 tors. eta vs tors. theta energy: -48.742 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: 2 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -528.249438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.249438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.549342 (E_RNA) where: Base-Base interactions energy: -389.799 where: short stacking energy: -146.082 Base-Backbone interact. energy: -0.002 local terms energy: -138.748170 where: bonds (distance) C4'-P energy: -16.124 bonds (distance) P-C4' energy: -19.082 flat angles C4'-P-C4' energy: -33.760 flat angles P-C4'-P energy: -21.936 tors. eta vs tors. theta energy: -47.846 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -468.313287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.313287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.113755 (E_RNA) where: Base-Base interactions energy: -344.141 where: short stacking energy: -128.973 Base-Backbone interact. energy: -1.847 local terms energy: -127.126555 where: bonds (distance) C4'-P energy: -20.635 bonds (distance) P-C4' energy: -21.878 flat angles C4'-P-C4' energy: -28.601 flat angles P-C4'-P energy: -18.079 tors. eta vs tors. theta energy: -37.934 Dist. restrs. and SS energy: 4.800 (S_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: 189 Temperature: 0.900000 Total energy: -600.450306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.450306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.668839 (E_RNA) where: Base-Base interactions energy: -432.137 where: short stacking energy: -162.959 Base-Backbone interact. energy: -0.003 local terms energy: -168.528977 where: bonds (distance) C4'-P energy: -31.427 bonds (distance) P-C4' energy: -27.725 flat angles C4'-P-C4' energy: -31.737 flat angles P-C4'-P energy: -26.156 tors. eta vs tors. theta energy: -51.484 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -594.479820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.479820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.554450 (E_RNA) where: Base-Base interactions energy: -439.386 where: short stacking energy: -167.561 Base-Backbone interact. energy: -0.001 local terms energy: -155.167596 where: bonds (distance) C4'-P energy: -29.134 bonds (distance) P-C4' energy: -30.763 flat angles C4'-P-C4' energy: -25.475 flat angles P-C4'-P energy: -21.354 tors. eta vs tors. theta energy: -48.442 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -579.199517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.199517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.848022 (E_RNA) where: Base-Base interactions energy: -419.713 where: short stacking energy: -160.815 Base-Backbone interact. energy: -0.003 local terms energy: -160.132388 where: bonds (distance) C4'-P energy: -28.900 bonds (distance) P-C4' energy: -27.570 flat angles C4'-P-C4' energy: -29.931 flat angles P-C4'-P energy: -26.023 tors. eta vs tors. theta energy: -47.708 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -585.153006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.153006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.544614 (E_RNA) where: Base-Base interactions energy: -427.235 where: short stacking energy: -165.591 Base-Backbone interact. energy: -0.000 local terms energy: -158.309569 where: bonds (distance) C4'-P energy: -29.719 bonds (distance) P-C4' energy: -27.906 flat angles C4'-P-C4' energy: -30.781 flat angles P-C4'-P energy: -20.856 tors. eta vs tors. theta energy: -49.048 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -564.141402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.141402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.418724 (E_RNA) where: Base-Base interactions energy: -412.959 where: short stacking energy: -155.858 Base-Backbone interact. energy: -0.001 local terms energy: -151.497071 where: bonds (distance) C4'-P energy: -22.147 bonds (distance) P-C4' energy: -24.658 flat angles C4'-P-C4' energy: -31.677 flat angles P-C4'-P energy: -22.851 tors. eta vs tors. theta energy: -50.165 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.038 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -559.172326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.172326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.357805 (E_RNA) where: Base-Base interactions energy: -418.069 where: short stacking energy: -158.331 Base-Backbone interact. energy: -0.290 local terms energy: -140.998762 where: bonds (distance) C4'-P energy: -17.431 bonds (distance) P-C4' energy: -21.215 flat angles C4'-P-C4' energy: -29.903 flat angles P-C4'-P energy: -24.563 tors. eta vs tors. theta energy: -47.886 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -549.838577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.838577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.435973 (E_RNA) where: Base-Base interactions energy: -402.573 where: short stacking energy: -149.646 Base-Backbone interact. energy: -0.486 local terms energy: -147.376882 where: bonds (distance) C4'-P energy: -27.739 bonds (distance) P-C4' energy: -21.977 flat angles C4'-P-C4' energy: -24.956 flat angles P-C4'-P energy: -22.661 tors. eta vs tors. theta energy: -50.044 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: 6 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -535.979184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.979184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.239107 (E_RNA) where: Base-Base interactions energy: -392.470 where: short stacking energy: -144.388 Base-Backbone interact. energy: 0.063 local terms energy: -143.832951 where: bonds (distance) C4'-P energy: -25.771 bonds (distance) P-C4' energy: -19.764 flat angles C4'-P-C4' energy: -30.001 flat angles P-C4'-P energy: -18.907 tors. eta vs tors. theta energy: -49.389 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: 2 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -543.191157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.191157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.631148 (E_RNA) where: Base-Base interactions energy: -404.981 where: short stacking energy: -144.102 Base-Backbone interact. energy: -0.173 local terms energy: -138.477004 where: bonds (distance) C4'-P energy: -19.229 bonds (distance) P-C4' energy: -26.480 flat angles C4'-P-C4' energy: -25.908 flat angles P-C4'-P energy: -19.679 tors. eta vs tors. theta energy: -47.180 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -487.413035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.413035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.113304 (E_RNA) where: Base-Base interactions energy: -379.509 where: short stacking energy: -134.093 Base-Backbone interact. energy: 0.701 local terms energy: -110.304850 where: bonds (distance) C4'-P energy: -15.590 bonds (distance) P-C4' energy: -16.760 flat angles C4'-P-C4' energy: -25.395 flat angles P-C4'-P energy: -19.707 tors. eta vs tors. theta energy: -32.853 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: 1, replica: 1 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -599.919117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.919117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.003430 (E_RNA) where: Base-Base interactions energy: -436.228 where: short stacking energy: -169.870 Base-Backbone interact. energy: -0.001 local terms energy: -163.774634 where: bonds (distance) C4'-P energy: -23.401 bonds (distance) P-C4' energy: -32.973 flat angles C4'-P-C4' energy: -30.416 flat angles P-C4'-P energy: -28.398 tors. eta vs tors. theta energy: -48.587 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -590.983046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.983046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.117182 (E_RNA) where: Base-Base interactions energy: -429.424 where: short stacking energy: -165.680 Base-Backbone interact. energy: -0.297 local terms energy: -161.396074 where: bonds (distance) C4'-P energy: -29.725 bonds (distance) P-C4' energy: -28.073 flat angles C4'-P-C4' energy: -32.755 flat angles P-C4'-P energy: -20.623 tors. eta vs tors. theta energy: -50.220 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -582.393240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.393240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.816542 (E_RNA) where: Base-Base interactions energy: -416.781 where: short stacking energy: -165.513 Base-Backbone interact. energy: -0.288 local terms energy: -165.747527 where: bonds (distance) C4'-P energy: -28.134 bonds (distance) P-C4' energy: -29.776 flat angles C4'-P-C4' energy: -33.633 flat angles P-C4'-P energy: -22.300 tors. eta vs tors. theta energy: -51.904 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -573.576789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.576789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.025781 (E_RNA) where: Base-Base interactions energy: -419.583 where: short stacking energy: -160.537 Base-Backbone interact. energy: -0.004 local terms energy: -154.439097 where: bonds (distance) C4'-P energy: -27.920 bonds (distance) P-C4' energy: -27.009 flat angles C4'-P-C4' energy: -30.257 flat angles P-C4'-P energy: -20.084 tors. eta vs tors. theta energy: -49.170 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -566.000472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.000472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.297421 (E_RNA) where: Base-Base interactions energy: -407.442 where: short stacking energy: -151.559 Base-Backbone interact. energy: -0.001 local terms energy: -158.854568 where: bonds (distance) C4'-P energy: -30.442 bonds (distance) P-C4' energy: -25.226 flat angles C4'-P-C4' energy: -34.919 flat angles P-C4'-P energy: -20.672 tors. eta vs tors. theta energy: -47.595 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: 6, replica: 5 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -571.029883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.029883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.298180 (E_RNA) where: Base-Base interactions energy: -426.333 where: short stacking energy: -161.029 Base-Backbone interact. energy: -0.003 local terms energy: -144.961879 where: bonds (distance) C4'-P energy: -22.024 bonds (distance) P-C4' energy: -21.802 flat angles C4'-P-C4' energy: -27.806 flat angles P-C4'-P energy: -24.269 tors. eta vs tors. theta energy: -49.061 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -555.222242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.222242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.442671 (E_RNA) where: Base-Base interactions energy: -408.887 where: short stacking energy: -150.135 Base-Backbone interact. energy: -0.001 local terms energy: -146.554598 where: bonds (distance) C4'-P energy: -22.372 bonds (distance) P-C4' energy: -20.914 flat angles C4'-P-C4' energy: -30.962 flat angles P-C4'-P energy: -21.360 tors. eta vs tors. theta energy: -50.946 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: 6 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -553.202040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.202040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.359116 (E_RNA) where: Base-Base interactions energy: -405.636 where: short stacking energy: -147.507 Base-Backbone interact. energy: -0.001 local terms energy: -147.722281 where: bonds (distance) C4'-P energy: -19.847 bonds (distance) P-C4' energy: -30.952 flat angles C4'-P-C4' energy: -28.298 flat angles P-C4'-P energy: -20.492 tors. eta vs tors. theta energy: -48.133 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -536.009727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.009727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.082296 (E_RNA) where: Base-Base interactions energy: -398.347 where: short stacking energy: -147.898 Base-Backbone interact. energy: -0.002 local terms energy: -137.733236 where: bonds (distance) C4'-P energy: -20.491 bonds (distance) P-C4' energy: -13.967 flat angles C4'-P-C4' energy: -32.528 flat angles P-C4'-P energy: -21.293 tors. eta vs tors. theta energy: -49.454 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -487.395820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.395820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.930495 (E_RNA) where: Base-Base interactions energy: -364.613 where: short stacking energy: -133.538 Base-Backbone interact. energy: 1.240 local terms energy: -125.557862 where: bonds (distance) C4'-P energy: -23.542 bonds (distance) P-C4' energy: -23.336 flat angles C4'-P-C4' energy: -22.883 flat angles P-C4'-P energy: -17.393 tors. eta vs tors. theta energy: -38.405 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: 1, replica: 1 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -607.944853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.944853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.999655 (E_RNA) where: Base-Base interactions energy: -440.124 where: short stacking energy: -167.847 Base-Backbone interact. energy: -0.014 local terms energy: -167.861851 where: bonds (distance) C4'-P energy: -31.617 bonds (distance) P-C4' energy: -26.923 flat angles C4'-P-C4' energy: -34.488 flat angles P-C4'-P energy: -25.112 tors. eta vs tors. theta energy: -49.722 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -584.695916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.695916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.791321 (E_RNA) where: Base-Base interactions energy: -432.332 where: short stacking energy: -167.683 Base-Backbone interact. energy: -0.000 local terms energy: -152.459504 where: bonds (distance) C4'-P energy: -25.784 bonds (distance) P-C4' energy: -21.858 flat angles C4'-P-C4' energy: -32.045 flat angles P-C4'-P energy: -23.502 tors. eta vs tors. theta energy: -49.271 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -584.862525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.862525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.206695 (E_RNA) where: Base-Base interactions energy: -425.472 where: short stacking energy: -163.353 Base-Backbone interact. energy: -0.001 local terms energy: -159.733917 where: bonds (distance) C4'-P energy: -22.199 bonds (distance) P-C4' energy: -27.664 flat angles C4'-P-C4' energy: -32.552 flat angles P-C4'-P energy: -26.337 tors. eta vs tors. theta energy: -50.981 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: 10 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -581.646699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.646699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.758694 (E_RNA) where: Base-Base interactions energy: -413.416 where: short stacking energy: -157.389 Base-Backbone interact. energy: -0.000 local terms energy: -172.031705 where: bonds (distance) C4'-P energy: -30.028 bonds (distance) P-C4' energy: -35.005 flat angles C4'-P-C4' energy: -29.880 flat angles P-C4'-P energy: -26.876 tors. eta vs tors. theta energy: -50.243 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.689 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -567.677470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.677470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.073563 (E_RNA) where: Base-Base interactions energy: -409.851 where: short stacking energy: -150.881 Base-Backbone interact. energy: -0.014 local terms energy: -158.208097 where: bonds (distance) C4'-P energy: -24.379 bonds (distance) P-C4' energy: -27.829 flat angles C4'-P-C4' energy: -31.514 flat angles P-C4'-P energy: -24.860 tors. eta vs tors. theta energy: -49.625 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -563.764880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.764880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.104773 (E_RNA) where: Base-Base interactions energy: -406.585 where: short stacking energy: -153.354 Base-Backbone interact. energy: -0.044 local terms energy: -157.476465 where: bonds (distance) C4'-P energy: -29.499 bonds (distance) P-C4' energy: -26.283 flat angles C4'-P-C4' energy: -31.094 flat angles P-C4'-P energy: -21.205 tors. eta vs tors. theta energy: -49.396 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -558.354199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.354199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.478568 (E_RNA) where: Base-Base interactions energy: -416.467 where: short stacking energy: -163.256 Base-Backbone interact. energy: -0.014 local terms energy: -142.334361 where: bonds (distance) C4'-P energy: -17.768 bonds (distance) P-C4' energy: -22.842 flat angles C4'-P-C4' energy: -31.714 flat angles P-C4'-P energy: -21.052 tors. eta vs tors. theta energy: -48.958 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.336 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -534.084961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.084961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.477657 (E_RNA) where: Base-Base interactions energy: -400.572 where: short stacking energy: -149.090 Base-Backbone interact. energy: -0.004 local terms energy: -134.836957 where: bonds (distance) C4'-P energy: -24.969 bonds (distance) P-C4' energy: -27.347 flat angles C4'-P-C4' energy: -20.043 flat angles P-C4'-P energy: -17.224 tors. eta vs tors. theta energy: -45.254 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.936 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -541.322322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.322322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.802019 (E_RNA) where: Base-Base interactions energy: -397.273 where: short stacking energy: -152.163 Base-Backbone interact. energy: -0.080 local terms energy: -144.449182 where: bonds (distance) C4'-P energy: -29.494 bonds (distance) P-C4' energy: -19.050 flat angles C4'-P-C4' energy: -31.308 flat angles P-C4'-P energy: -15.777 tors. eta vs tors. theta energy: -48.820 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -479.986730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.986730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.629096 (E_RNA) where: Base-Base interactions energy: -355.734 where: short stacking energy: -130.646 Base-Backbone interact. energy: -0.308 local terms energy: -126.586952 where: bonds (distance) C4'-P energy: -18.721 bonds (distance) P-C4' energy: -26.167 flat angles C4'-P-C4' energy: -24.552 flat angles P-C4'-P energy: -19.315 tors. eta vs tors. theta energy: -37.832 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: 1, replica: 7 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -590.598299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.598299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.696578 (E_RNA) where: Base-Base interactions energy: -422.639 where: short stacking energy: -163.443 Base-Backbone interact. energy: -0.008 local terms energy: -168.048743 where: bonds (distance) C4'-P energy: -31.288 bonds (distance) P-C4' energy: -28.531 flat angles C4'-P-C4' energy: -33.714 flat angles P-C4'-P energy: -24.374 tors. eta vs tors. theta energy: -50.141 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -590.667355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.667355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.683327 (E_RNA) where: Base-Base interactions energy: -436.090 where: short stacking energy: -166.669 Base-Backbone interact. energy: -0.003 local terms energy: -154.590016 where: bonds (distance) C4'-P energy: -19.100 bonds (distance) P-C4' energy: -27.214 flat angles C4'-P-C4' energy: -31.815 flat angles P-C4'-P energy: -24.807 tors. eta vs tors. theta energy: -51.655 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -590.018469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.018469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.190895 (E_RNA) where: Base-Base interactions energy: -430.052 where: short stacking energy: -170.407 Base-Backbone interact. energy: -0.005 local terms energy: -160.737578 where: bonds (distance) C4'-P energy: -24.064 bonds (distance) P-C4' energy: -26.175 flat angles C4'-P-C4' energy: -34.059 flat angles P-C4'-P energy: -25.306 tors. eta vs tors. theta energy: -51.134 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.603 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -577.150540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.150540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.506486 (E_RNA) where: Base-Base interactions energy: -419.011 where: short stacking energy: -157.798 Base-Backbone interact. energy: -0.043 local terms energy: -158.452346 where: bonds (distance) C4'-P energy: -26.313 bonds (distance) P-C4' energy: -23.971 flat angles C4'-P-C4' energy: -33.345 flat angles P-C4'-P energy: -25.651 tors. eta vs tors. theta energy: -49.172 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -582.138272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.138272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.308317 (E_RNA) where: Base-Base interactions energy: -424.528 where: short stacking energy: -163.387 Base-Backbone interact. energy: -0.001 local terms energy: -157.778842 where: bonds (distance) C4'-P energy: -26.429 bonds (distance) P-C4' energy: -26.507 flat angles C4'-P-C4' energy: -29.749 flat angles P-C4'-P energy: -27.089 tors. eta vs tors. theta energy: -48.004 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -564.616856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.616856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.030354 (E_RNA) where: Base-Base interactions energy: -425.352 where: short stacking energy: -157.909 Base-Backbone interact. energy: -0.002 local terms energy: -139.676515 where: bonds (distance) C4'-P energy: -22.166 bonds (distance) P-C4' energy: -17.367 flat angles C4'-P-C4' energy: -32.527 flat angles P-C4'-P energy: -18.913 tors. eta vs tors. theta energy: -48.703 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: 7, replica: 2 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -546.508047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.508047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.063725 (E_RNA) where: Base-Base interactions energy: -401.984 where: short stacking energy: -156.374 Base-Backbone interact. energy: -0.123 local terms energy: -147.593055 where: bonds (distance) C4'-P energy: -17.988 bonds (distance) P-C4' energy: -26.497 flat angles C4'-P-C4' energy: -30.679 flat angles P-C4'-P energy: -22.715 tors. eta vs tors. theta energy: -49.715 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.636 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -546.816813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.816813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.124926 (E_RNA) where: Base-Base interactions energy: -411.332 where: short stacking energy: -154.591 Base-Backbone interact. energy: -0.007 local terms energy: -138.728214 where: bonds (distance) C4'-P energy: -21.932 bonds (distance) P-C4' energy: -18.456 flat angles C4'-P-C4' energy: -28.972 flat angles P-C4'-P energy: -20.864 tors. eta vs tors. theta energy: -48.504 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.942 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -485.319874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.319874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.560730 (E_RNA) where: Base-Base interactions energy: -353.275 where: short stacking energy: -131.909 Base-Backbone interact. energy: -0.314 local terms energy: -136.971848 where: bonds (distance) C4'-P energy: -20.785 bonds (distance) P-C4' energy: -24.733 flat angles C4'-P-C4' energy: -30.560 flat angles P-C4'-P energy: -23.078 tors. eta vs tors. theta energy: -37.815 Dist. restrs. and SS energy: 5.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -536.239873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.239873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.964050 (E_RNA) where: Base-Base interactions energy: -387.887 where: short stacking energy: -144.538 Base-Backbone interact. energy: -0.009 local terms energy: -149.067323 where: bonds (distance) C4'-P energy: -25.579 bonds (distance) P-C4' energy: -30.477 flat angles C4'-P-C4' energy: -31.038 flat angles P-C4'-P energy: -10.639 tors. eta vs tors. theta energy: -51.334 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: 1, replica: 7 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -592.736801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.736801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.892595 (E_RNA) where: Base-Base interactions energy: -426.301 where: short stacking energy: -164.334 Base-Backbone interact. energy: 0.294 local terms energy: -166.885478 where: bonds (distance) C4'-P energy: -30.079 bonds (distance) P-C4' energy: -32.999 flat angles C4'-P-C4' energy: -32.420 flat angles P-C4'-P energy: -20.718 tors. eta vs tors. theta energy: -50.670 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -594.163209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.163209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.263528 (E_RNA) where: Base-Base interactions energy: -433.497 where: short stacking energy: -168.939 Base-Backbone interact. energy: -0.009 local terms energy: -160.757479 where: bonds (distance) C4'-P energy: -26.860 bonds (distance) P-C4' energy: -23.776 flat angles C4'-P-C4' energy: -32.543 flat angles P-C4'-P energy: -24.689 tors. eta vs tors. theta energy: -52.890 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -579.171583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.171583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.546963 (E_RNA) where: Base-Base interactions energy: -424.388 where: short stacking energy: -157.755 Base-Backbone interact. energy: -0.011 local terms energy: -157.273010 where: bonds (distance) C4'-P energy: -23.788 bonds (distance) P-C4' energy: -24.372 flat angles C4'-P-C4' energy: -34.546 flat angles P-C4'-P energy: -24.435 tors. eta vs tors. theta energy: -50.131 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.125 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -580.154179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.154179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.289124 (E_RNA) where: Base-Base interactions energy: -417.145 where: short stacking energy: -155.532 Base-Backbone interact. energy: -0.001 local terms energy: -163.142831 where: bonds (distance) C4'-P energy: -25.678 bonds (distance) P-C4' energy: -27.140 flat angles C4'-P-C4' energy: -36.118 flat angles P-C4'-P energy: -23.110 tors. eta vs tors. theta energy: -51.097 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -573.276548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.276548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.540770 (E_RNA) where: Base-Base interactions energy: -420.203 where: short stacking energy: -164.323 Base-Backbone interact. energy: -0.001 local terms energy: -153.336376 where: bonds (distance) C4'-P energy: -26.487 bonds (distance) P-C4' energy: -22.463 flat angles C4'-P-C4' energy: -32.773 flat angles P-C4'-P energy: -21.313 tors. eta vs tors. theta energy: -50.301 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: 2 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -556.465671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.465671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.965704 (E_RNA) where: Base-Base interactions energy: -419.814 where: short stacking energy: -160.115 Base-Backbone interact. energy: -0.003 local terms energy: -140.289399 where: bonds (distance) C4'-P energy: -17.850 bonds (distance) P-C4' energy: -24.753 flat angles C4'-P-C4' energy: -24.896 flat angles P-C4'-P energy: -24.787 tors. eta vs tors. theta energy: -48.004 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.141 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -559.171086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.171086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.315809 (E_RNA) where: Base-Base interactions energy: -411.347 where: short stacking energy: -156.533 Base-Backbone interact. energy: -0.293 local terms energy: -147.835896 where: bonds (distance) C4'-P energy: -19.881 bonds (distance) P-C4' energy: -27.357 flat angles C4'-P-C4' energy: -32.157 flat angles P-C4'-P energy: -19.004 tors. eta vs tors. theta energy: -49.436 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.160 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -545.435229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.435229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.853911 (E_RNA) where: Base-Base interactions energy: -404.461 where: short stacking energy: -153.341 Base-Backbone interact. energy: 1.100 local terms energy: -142.493356 where: bonds (distance) C4'-P energy: -17.366 bonds (distance) P-C4' energy: -21.599 flat angles C4'-P-C4' energy: -30.582 flat angles P-C4'-P energy: -20.700 tors. eta vs tors. theta energy: -52.246 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: 9 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -486.068215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.068215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.280624 (E_RNA) where: Base-Base interactions energy: -363.042 where: short stacking energy: -138.859 Base-Backbone interact. energy: -1.044 local terms energy: -124.721878 where: bonds (distance) C4'-P energy: -20.653 bonds (distance) P-C4' energy: -21.442 flat angles C4'-P-C4' energy: -25.062 flat angles P-C4'-P energy: -18.072 tors. eta vs tors. theta energy: -39.494 Dist. restrs. and SS energy: 1.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.526 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -531.831949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.831949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.072763 (E_RNA) where: Base-Base interactions energy: -390.621 where: short stacking energy: -152.533 Base-Backbone interact. energy: -0.217 local terms energy: -142.234854 where: bonds (distance) C4'-P energy: -22.625 bonds (distance) P-C4' energy: -21.812 flat angles C4'-P-C4' energy: -28.252 flat angles P-C4'-P energy: -20.756 tors. eta vs tors. theta energy: -48.790 Dist. restrs. and SS energy: 1.241 (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: 194 Temperature: 0.900000 Total energy: -597.636467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.636467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.817963 (E_RNA) where: Base-Base interactions energy: -435.304 where: short stacking energy: -162.886 Base-Backbone interact. energy: -0.172 local terms energy: -162.341491 where: bonds (distance) C4'-P energy: -31.621 bonds (distance) P-C4' energy: -31.183 flat angles C4'-P-C4' energy: -29.774 flat angles P-C4'-P energy: -20.821 tors. eta vs tors. theta energy: -48.943 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -598.676766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.676766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.810460 (E_RNA) where: Base-Base interactions energy: -427.872 where: short stacking energy: -159.745 Base-Backbone interact. energy: 0.214 local terms energy: -171.152213 where: bonds (distance) C4'-P energy: -31.584 bonds (distance) P-C4' energy: -31.005 flat angles C4'-P-C4' energy: -32.288 flat angles P-C4'-P energy: -25.054 tors. eta vs tors. theta energy: -51.220 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -589.195117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.195117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.349546 (E_RNA) where: Base-Base interactions energy: -437.998 where: short stacking energy: -165.518 Base-Backbone interact. energy: -0.007 local terms energy: -151.344719 where: bonds (distance) C4'-P energy: -28.399 bonds (distance) P-C4' energy: -25.340 flat angles C4'-P-C4' energy: -25.805 flat angles P-C4'-P energy: -21.651 tors. eta vs tors. theta energy: -50.150 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: 10 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -572.635612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.635612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.975501 (E_RNA) where: Base-Base interactions energy: -414.954 where: short stacking energy: -159.936 Base-Backbone interact. energy: -0.309 local terms energy: -157.713394 where: bonds (distance) C4'-P energy: -27.974 bonds (distance) P-C4' energy: -25.968 flat angles C4'-P-C4' energy: -31.118 flat angles P-C4'-P energy: -22.512 tors. eta vs tors. theta energy: -50.142 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: 194 Temperature: 1.100000 Total energy: -568.266567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.266567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.695637 (E_RNA) where: Base-Base interactions energy: -416.320 where: short stacking energy: -160.431 Base-Backbone interact. energy: -0.001 local terms energy: -152.374323 where: bonds (distance) C4'-P energy: -21.626 bonds (distance) P-C4' energy: -27.389 flat angles C4'-P-C4' energy: -29.701 flat angles P-C4'-P energy: -25.645 tors. eta vs tors. theta energy: -48.012 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -554.999687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.999687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.196978 (E_RNA) where: Base-Base interactions energy: -403.104 where: short stacking energy: -150.906 Base-Backbone interact. energy: -0.001 local terms energy: -152.505396 where: bonds (distance) C4'-P energy: -22.346 bonds (distance) P-C4' energy: -28.789 flat angles C4'-P-C4' energy: -30.308 flat angles P-C4'-P energy: -22.714 tors. eta vs tors. theta energy: -48.349 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.413 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -562.011271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.011271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.401902 (E_RNA) where: Base-Base interactions energy: -405.414 where: short stacking energy: -151.703 Base-Backbone interact. energy: -0.003 local terms energy: -157.017877 where: bonds (distance) C4'-P energy: -25.723 bonds (distance) P-C4' energy: -26.025 flat angles C4'-P-C4' energy: -27.835 flat angles P-C4'-P energy: -28.024 tors. eta vs tors. theta energy: -49.410 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.032 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -540.211866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.211866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.667872 (E_RNA) where: Base-Base interactions energy: -400.287 where: short stacking energy: -149.879 Base-Backbone interact. energy: -0.000 local terms energy: -140.380430 where: bonds (distance) C4'-P energy: -10.648 bonds (distance) P-C4' energy: -25.080 flat angles C4'-P-C4' energy: -31.571 flat angles P-C4'-P energy: -24.188 tors. eta vs tors. theta energy: -48.894 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: 9, replica: 6 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -527.186494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.186494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.471988 (E_RNA) where: Base-Base interactions energy: -387.091 where: short stacking energy: -148.926 Base-Backbone interact. energy: -0.029 local terms energy: -140.352270 where: bonds (distance) C4'-P energy: -18.866 bonds (distance) P-C4' energy: -28.351 flat angles C4'-P-C4' energy: -27.513 flat angles P-C4'-P energy: -18.622 tors. eta vs tors. theta energy: -47.001 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: 9 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -481.867719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.867719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.402460 (E_RNA) where: Base-Base interactions energy: -348.238 where: short stacking energy: -123.468 Base-Backbone interact. energy: -1.988 local terms energy: -134.176401 where: bonds (distance) C4'-P energy: -18.638 bonds (distance) P-C4' energy: -32.385 flat angles C4'-P-C4' energy: -26.524 flat angles P-C4'-P energy: -19.447 tors. eta vs tors. theta energy: -37.183 Dist. restrs. and SS energy: 2.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -601.807605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.807605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.204725 (E_RNA) where: Base-Base interactions energy: -436.507 where: short stacking energy: -165.034 Base-Backbone interact. energy: -0.004 local terms energy: -165.694061 where: bonds (distance) C4'-P energy: -30.920 bonds (distance) P-C4' energy: -28.220 flat angles C4'-P-C4' energy: -34.237 flat angles P-C4'-P energy: -22.046 tors. eta vs tors. theta energy: -50.271 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: 2, replica: 4 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -585.783825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.783825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.065226 (E_RNA) where: Base-Base interactions energy: -425.715 where: short stacking energy: -165.008 Base-Backbone interact. energy: -0.009 local terms energy: -160.340504 where: bonds (distance) C4'-P energy: -31.815 bonds (distance) P-C4' energy: -28.707 flat angles C4'-P-C4' energy: -29.218 flat angles P-C4'-P energy: -22.201 tors. eta vs tors. theta energy: -48.399 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -584.548424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.548424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.566089 (E_RNA) where: Base-Base interactions energy: -431.122 where: short stacking energy: -161.819 Base-Backbone interact. energy: -0.002 local terms energy: -153.613531 where: bonds (distance) C4'-P energy: -26.201 bonds (distance) P-C4' energy: -28.076 flat angles C4'-P-C4' energy: -26.848 flat angles P-C4'-P energy: -22.903 tors. eta vs tors. theta energy: -49.586 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.172 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -571.358081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.358081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.774610 (E_RNA) where: Base-Base interactions energy: -425.073 where: short stacking energy: -159.840 Base-Backbone interact. energy: -0.004 local terms energy: -146.697828 where: bonds (distance) C4'-P energy: -22.725 bonds (distance) P-C4' energy: -21.351 flat angles C4'-P-C4' energy: -32.727 flat angles P-C4'-P energy: -21.845 tors. eta vs tors. theta energy: -48.050 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -575.625691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.625691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.159696 (E_RNA) where: Base-Base interactions energy: -415.370 where: short stacking energy: -159.074 Base-Backbone interact. energy: 0.023 local terms energy: -160.813298 where: bonds (distance) C4'-P energy: -26.190 bonds (distance) P-C4' energy: -28.985 flat angles C4'-P-C4' energy: -32.704 flat angles P-C4'-P energy: -21.968 tors. eta vs tors. theta energy: -50.966 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: 5 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -568.874092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.874092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.085847 (E_RNA) where: Base-Base interactions energy: -422.318 where: short stacking energy: -158.382 Base-Backbone interact. energy: -0.003 local terms energy: -146.765467 where: bonds (distance) C4'-P energy: -15.970 bonds (distance) P-C4' energy: -29.833 flat angles C4'-P-C4' energy: -28.319 flat angles P-C4'-P energy: -23.686 tors. eta vs tors. theta energy: -48.958 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -538.449541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.449541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.098702 (E_RNA) where: Base-Base interactions energy: -395.253 where: short stacking energy: -151.730 Base-Backbone interact. energy: -0.001 local terms energy: -143.844850 where: bonds (distance) C4'-P energy: -19.285 bonds (distance) P-C4' energy: -32.022 flat angles C4'-P-C4' energy: -30.135 flat angles P-C4'-P energy: -18.221 tors. eta vs tors. theta energy: -44.182 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -545.812755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.812755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.344297 (E_RNA) where: Base-Base interactions energy: -403.692 where: short stacking energy: -146.801 Base-Backbone interact. energy: -0.012 local terms energy: -142.639833 where: bonds (distance) C4'-P energy: -24.752 bonds (distance) P-C4' energy: -22.325 flat angles C4'-P-C4' energy: -27.563 flat angles P-C4'-P energy: -18.996 tors. eta vs tors. theta energy: -49.005 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: 8 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -542.084802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.084802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.475821 (E_RNA) where: Base-Base interactions energy: -395.664 where: short stacking energy: -142.222 Base-Backbone interact. energy: -0.000 local terms energy: -146.811130 where: bonds (distance) C4'-P energy: -19.766 bonds (distance) P-C4' energy: -28.184 flat angles C4'-P-C4' energy: -29.093 flat angles P-C4'-P energy: -22.309 tors. eta vs tors. theta energy: -47.459 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: 195 Temperature: 1.350000 Total energy: -480.325176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.325176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.941277 (E_RNA) where: Base-Base interactions energy: -355.271 where: short stacking energy: -131.915 Base-Backbone interact. energy: 0.319 local terms energy: -127.683980 where: bonds (distance) C4'-P energy: -20.942 bonds (distance) P-C4' energy: -16.954 flat angles C4'-P-C4' energy: -27.612 flat angles P-C4'-P energy: -20.494 tors. eta vs tors. theta energy: -41.682 Dist. restrs. and SS energy: 1.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.694 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -596.997512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.997512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.096589 (E_RNA) where: Base-Base interactions energy: -425.131 where: short stacking energy: -165.495 Base-Backbone interact. energy: -0.001 local terms energy: -171.964448 where: bonds (distance) C4'-P energy: -27.871 bonds (distance) P-C4' energy: -32.838 flat angles C4'-P-C4' energy: -33.803 flat angles P-C4'-P energy: -26.698 tors. eta vs tors. theta energy: -50.755 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -594.211000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.211000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.345725 (E_RNA) where: Base-Base interactions energy: -433.317 where: short stacking energy: -165.651 Base-Backbone interact. energy: -0.002 local terms energy: -161.026489 where: bonds (distance) C4'-P energy: -24.281 bonds (distance) P-C4' energy: -24.936 flat angles C4'-P-C4' energy: -35.857 flat angles P-C4'-P energy: -23.015 tors. eta vs tors. theta energy: -52.937 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: 7 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -582.661868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.661868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.871412 (E_RNA) where: Base-Base interactions energy: -423.517 where: short stacking energy: -158.828 Base-Backbone interact. energy: -0.004 local terms energy: -159.827892 where: bonds (distance) C4'-P energy: -28.669 bonds (distance) P-C4' energy: -32.686 flat angles C4'-P-C4' energy: -28.499 flat angles P-C4'-P energy: -20.311 tors. eta vs tors. theta energy: -49.663 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.477 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -567.620390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.620390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.861455 (E_RNA) where: Base-Base interactions energy: -420.531 where: short stacking energy: -157.266 Base-Backbone interact. energy: -0.057 local terms energy: -147.274295 where: bonds (distance) C4'-P energy: -21.937 bonds (distance) P-C4' energy: -22.375 flat angles C4'-P-C4' energy: -35.480 flat angles P-C4'-P energy: -19.743 tors. eta vs tors. theta energy: -47.739 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -567.150177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.150177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.341154 (E_RNA) where: Base-Base interactions energy: -417.807 where: short stacking energy: -155.119 Base-Backbone interact. energy: -0.000 local terms energy: -150.230761 where: bonds (distance) C4'-P energy: -23.229 bonds (distance) P-C4' energy: -25.244 flat angles C4'-P-C4' energy: -33.609 flat angles P-C4'-P energy: -18.071 tors. eta vs tors. theta energy: -50.078 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.697 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -565.943565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.943565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.124172 (E_RNA) where: Base-Base interactions energy: -424.599 where: short stacking energy: -160.193 Base-Backbone interact. energy: -0.141 local terms energy: -141.384006 where: bonds (distance) C4'-P energy: -21.851 bonds (distance) P-C4' energy: -19.147 flat angles C4'-P-C4' energy: -35.586 flat angles P-C4'-P energy: -14.213 tors. eta vs tors. theta energy: -50.587 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: 6 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -552.019550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.019550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.452948 (E_RNA) where: Base-Base interactions energy: -400.118 where: short stacking energy: -147.749 Base-Backbone interact. energy: -0.137 local terms energy: -152.198075 where: bonds (distance) C4'-P energy: -28.432 bonds (distance) P-C4' energy: -23.819 flat angles C4'-P-C4' energy: -28.285 flat angles P-C4'-P energy: -20.901 tors. eta vs tors. theta energy: -50.761 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -542.439664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.439664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.631743 (E_RNA) where: Base-Base interactions energy: -401.217 where: short stacking energy: -154.480 Base-Backbone interact. energy: -0.023 local terms energy: -141.391940 where: bonds (distance) C4'-P energy: -22.820 bonds (distance) P-C4' energy: -24.368 flat angles C4'-P-C4' energy: -24.228 flat angles P-C4'-P energy: -22.316 tors. eta vs tors. theta energy: -47.659 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -531.480096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.480096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.994799 (E_RNA) where: Base-Base interactions energy: -398.304 where: short stacking energy: -148.160 Base-Backbone interact. energy: -0.002 local terms energy: -133.689513 where: bonds (distance) C4'-P energy: -17.529 bonds (distance) P-C4' energy: -20.749 flat angles C4'-P-C4' energy: -24.373 flat angles P-C4'-P energy: -24.094 tors. eta vs tors. theta energy: -46.945 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -478.702894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.702894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.012170 (E_RNA) where: Base-Base interactions energy: -350.426 where: short stacking energy: -125.904 Base-Backbone interact. energy: -0.287 local terms energy: -129.298836 where: bonds (distance) C4'-P energy: -27.984 bonds (distance) P-C4' energy: -22.663 flat angles C4'-P-C4' energy: -26.030 flat angles P-C4'-P energy: -15.501 tors. eta vs tors. theta energy: -37.121 Dist. restrs. and SS energy: 1.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -594.620444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.620444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.744953 (E_RNA) where: Base-Base interactions energy: -439.407 where: short stacking energy: -166.092 Base-Backbone interact. energy: -0.003 local terms energy: -155.335419 where: bonds (distance) C4'-P energy: -23.038 bonds (distance) P-C4' energy: -26.716 flat angles C4'-P-C4' energy: -33.718 flat angles P-C4'-P energy: -21.347 tors. eta vs tors. theta energy: -50.517 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: 197 Temperature: 0.950000 Total energy: -592.124466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.124466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.188689 (E_RNA) where: Base-Base interactions energy: -430.178 where: short stacking energy: -166.402 Base-Backbone interact. energy: -0.001 local terms energy: -162.010156 where: bonds (distance) C4'-P energy: -24.808 bonds (distance) P-C4' energy: -26.802 flat angles C4'-P-C4' energy: -32.996 flat angles P-C4'-P energy: -27.613 tors. eta vs tors. theta energy: -49.791 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: 1 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -585.520454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.520454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.049248 (E_RNA) where: Base-Base interactions energy: -426.243 where: short stacking energy: -160.189 Base-Backbone interact. energy: -0.030 local terms energy: -159.775674 where: bonds (distance) C4'-P energy: -31.381 bonds (distance) P-C4' energy: -25.791 flat angles C4'-P-C4' energy: -31.970 flat angles P-C4'-P energy: -20.822 tors. eta vs tors. theta energy: -49.812 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: 4, replica: 3 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -580.785391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.785391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.801445 (E_RNA) where: Base-Base interactions energy: -417.328 where: short stacking energy: -152.478 Base-Backbone interact. energy: 0.330 local terms energy: -163.803897 where: bonds (distance) C4'-P energy: -28.519 bonds (distance) P-C4' energy: -30.744 flat angles C4'-P-C4' energy: -31.115 flat angles P-C4'-P energy: -25.253 tors. eta vs tors. theta energy: -48.172 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -560.212928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.212928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.522087 (E_RNA) where: Base-Base interactions energy: -410.601 where: short stacking energy: -154.582 Base-Backbone interact. energy: -0.026 local terms energy: -149.895215 where: bonds (distance) C4'-P energy: -22.914 bonds (distance) P-C4' energy: -31.784 flat angles C4'-P-C4' energy: -27.526 flat angles P-C4'-P energy: -20.408 tors. eta vs tors. theta energy: -47.264 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -570.366617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.366617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.584986 (E_RNA) where: Base-Base interactions energy: -418.313 where: short stacking energy: -157.046 Base-Backbone interact. energy: -0.012 local terms energy: -152.259872 where: bonds (distance) C4'-P energy: -25.786 bonds (distance) P-C4' energy: -28.209 flat angles C4'-P-C4' energy: -25.989 flat angles P-C4'-P energy: -23.482 tors. eta vs tors. theta energy: -48.793 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: 6 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -555.777964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.777964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.835899 (E_RNA) where: Base-Base interactions energy: -418.755 where: short stacking energy: -161.469 Base-Backbone interact. energy: -0.001 local terms energy: -137.079772 where: bonds (distance) C4'-P energy: -26.753 bonds (distance) P-C4' energy: -17.047 flat angles C4'-P-C4' energy: -31.159 flat angles P-C4'-P energy: -15.718 tors. eta vs tors. theta energy: -46.403 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -543.470428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.470428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.652063 (E_RNA) where: Base-Base interactions energy: -402.525 where: short stacking energy: -154.005 Base-Backbone interact. energy: -0.034 local terms energy: -141.093503 where: bonds (distance) C4'-P energy: -19.058 bonds (distance) P-C4' energy: -26.219 flat angles C4'-P-C4' energy: -28.192 flat angles P-C4'-P energy: -20.394 tors. eta vs tors. theta energy: -47.230 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -540.720394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.720394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.314287 (E_RNA) where: Base-Base interactions energy: -407.946 where: short stacking energy: -155.385 Base-Backbone interact. energy: -0.324 local terms energy: -133.752907 where: bonds (distance) C4'-P energy: -17.532 bonds (distance) P-C4' energy: -20.957 flat angles C4'-P-C4' energy: -26.077 flat angles P-C4'-P energy: -20.211 tors. eta vs tors. theta energy: -48.977 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.709 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -488.334374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.334374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.422795 (E_RNA) where: Base-Base interactions energy: -364.268 where: short stacking energy: -129.930 Base-Backbone interact. energy: -0.330 local terms energy: -125.824708 where: bonds (distance) C4'-P energy: -21.929 bonds (distance) P-C4' energy: -23.794 flat angles C4'-P-C4' energy: -27.339 flat angles P-C4'-P energy: -13.988 tors. eta vs tors. theta energy: -38.775 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: 1, replica: 7 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -599.888111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.888111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.922659 (E_RNA) where: Base-Base interactions energy: -437.860 where: short stacking energy: -161.478 Base-Backbone interact. energy: -0.239 local terms energy: -161.823682 where: bonds (distance) C4'-P energy: -26.683 bonds (distance) P-C4' energy: -28.636 flat angles C4'-P-C4' energy: -32.926 flat angles P-C4'-P energy: -23.146 tors. eta vs tors. theta energy: -50.433 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: 4 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -590.718834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.718834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.974620 (E_RNA) where: Base-Base interactions energy: -424.183 where: short stacking energy: -160.245 Base-Backbone interact. energy: -0.000 local terms energy: -166.791720 where: bonds (distance) C4'-P energy: -33.046 bonds (distance) P-C4' energy: -25.189 flat angles C4'-P-C4' energy: -32.409 flat angles P-C4'-P energy: -26.878 tors. eta vs tors. theta energy: -49.269 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -582.915256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.915256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.266236 (E_RNA) where: Base-Base interactions energy: -415.774 where: short stacking energy: -158.583 Base-Backbone interact. energy: -0.001 local terms energy: -167.491385 where: bonds (distance) C4'-P energy: -25.795 bonds (distance) P-C4' energy: -26.591 flat angles C4'-P-C4' energy: -35.421 flat angles P-C4'-P energy: -28.369 tors. eta vs tors. theta energy: -51.315 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -571.694494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.694494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.032278 (E_RNA) where: Base-Base interactions energy: -424.250 where: short stacking energy: -160.641 Base-Backbone interact. energy: -0.008 local terms energy: -147.773772 where: bonds (distance) C4'-P energy: -23.226 bonds (distance) P-C4' energy: -25.491 flat angles C4'-P-C4' energy: -30.531 flat angles P-C4'-P energy: -20.107 tors. eta vs tors. theta energy: -48.419 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -567.681338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.681338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.878550 (E_RNA) where: Base-Base interactions energy: -423.453 where: short stacking energy: -161.935 Base-Backbone interact. energy: -0.001 local terms energy: -144.424279 where: bonds (distance) C4'-P energy: -16.963 bonds (distance) P-C4' energy: -29.694 flat angles C4'-P-C4' energy: -32.298 flat angles P-C4'-P energy: -18.682 tors. eta vs tors. theta energy: -46.788 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -574.073283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.073283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.354793 (E_RNA) where: Base-Base interactions energy: -421.656 where: short stacking energy: -160.728 Base-Backbone interact. energy: -0.004 local terms energy: -152.695049 where: bonds (distance) C4'-P energy: -23.286 bonds (distance) P-C4' energy: -25.721 flat angles C4'-P-C4' energy: -28.860 flat angles P-C4'-P energy: -24.893 tors. eta vs tors. theta energy: -49.935 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -552.196567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.196567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.315005 (E_RNA) where: Base-Base interactions energy: -397.756 where: short stacking energy: -147.926 Base-Backbone interact. energy: -0.005 local terms energy: -154.553534 where: bonds (distance) C4'-P energy: -29.420 bonds (distance) P-C4' energy: -26.233 flat angles C4'-P-C4' energy: -28.612 flat angles P-C4'-P energy: -19.833 tors. eta vs tors. theta energy: -50.455 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -539.034399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.034399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.523006 (E_RNA) where: Base-Base interactions energy: -403.935 where: short stacking energy: -156.118 Base-Backbone interact. energy: -0.008 local terms energy: -136.158009 where: bonds (distance) C4'-P energy: -24.616 bonds (distance) P-C4' energy: -22.660 flat angles C4'-P-C4' energy: -25.491 flat angles P-C4'-P energy: -17.451 tors. eta vs tors. theta energy: -45.940 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.578 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -537.074832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.074832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.548741 (E_RNA) where: Base-Base interactions energy: -405.818 where: short stacking energy: -155.621 Base-Backbone interact. energy: -0.001 local terms energy: -131.729721 where: bonds (distance) C4'-P energy: -14.015 bonds (distance) P-C4' energy: -21.579 flat angles C4'-P-C4' energy: -24.445 flat angles P-C4'-P energy: -23.161 tors. eta vs tors. theta energy: -48.530 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -486.102016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.102016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.120064 (E_RNA) where: Base-Base interactions energy: -359.057 where: short stacking energy: -136.681 Base-Backbone interact. energy: 2.663 local terms energy: -131.726017 where: bonds (distance) C4'-P energy: -22.075 bonds (distance) P-C4' energy: -28.084 flat angles C4'-P-C4' energy: -23.800 flat angles P-C4'-P energy: -17.308 tors. eta vs tors. theta energy: -40.459 Dist. restrs. and SS energy: 2.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -596.273092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.273092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.356625 (E_RNA) where: Base-Base interactions energy: -430.234 where: short stacking energy: -164.505 Base-Backbone interact. energy: -0.015 local terms energy: -166.108271 where: bonds (distance) C4'-P energy: -20.891 bonds (distance) P-C4' energy: -29.500 flat angles C4'-P-C4' energy: -37.037 flat angles P-C4'-P energy: -27.926 tors. eta vs tors. theta energy: -50.754 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -587.506776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.506776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.666292 (E_RNA) where: Base-Base interactions energy: -419.768 where: short stacking energy: -157.903 Base-Backbone interact. energy: -0.007 local terms energy: -167.891346 where: bonds (distance) C4'-P energy: -26.301 bonds (distance) P-C4' energy: -30.184 flat angles C4'-P-C4' energy: -34.090 flat angles P-C4'-P energy: -27.652 tors. eta vs tors. theta energy: -49.665 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -581.854639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.854639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.076391 (E_RNA) where: Base-Base interactions energy: -420.036 where: short stacking energy: -158.565 Base-Backbone interact. energy: -0.000 local terms energy: -162.040384 where: bonds (distance) C4'-P energy: -30.664 bonds (distance) P-C4' energy: -28.014 flat angles C4'-P-C4' energy: -33.070 flat angles P-C4'-P energy: -21.492 tors. eta vs tors. theta energy: -48.800 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -575.146250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.146250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.617392 (E_RNA) where: Base-Base interactions energy: -419.619 where: short stacking energy: -158.192 Base-Backbone interact. energy: -0.006 local terms energy: -156.007331 where: bonds (distance) C4'-P energy: -21.293 bonds (distance) P-C4' energy: -32.429 flat angles C4'-P-C4' energy: -31.004 flat angles P-C4'-P energy: -23.667 tors. eta vs tors. theta energy: -47.614 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.015 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -554.615463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.615463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.921876 (E_RNA) where: Base-Base interactions energy: -412.534 where: short stacking energy: -154.076 Base-Backbone interact. energy: 1.131 local terms energy: -143.518974 where: bonds (distance) C4'-P energy: -27.118 bonds (distance) P-C4' energy: -25.431 flat angles C4'-P-C4' energy: -24.746 flat angles P-C4'-P energy: -17.249 tors. eta vs tors. theta energy: -48.975 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -571.619853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.619853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.644495 (E_RNA) where: Base-Base interactions energy: -411.389 where: short stacking energy: -161.023 Base-Backbone interact. energy: -0.283 local terms energy: -159.973151 where: bonds (distance) C4'-P energy: -22.701 bonds (distance) P-C4' energy: -32.206 flat angles C4'-P-C4' energy: -32.197 flat angles P-C4'-P energy: -22.438 tors. eta vs tors. theta energy: -50.431 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -561.847619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.847619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.268349 (E_RNA) where: Base-Base interactions energy: -410.609 where: short stacking energy: -157.021 Base-Backbone interact. energy: -0.123 local terms energy: -151.615181 where: bonds (distance) C4'-P energy: -25.540 bonds (distance) P-C4' energy: -26.410 flat angles C4'-P-C4' energy: -32.532 flat angles P-C4'-P energy: -19.173 tors. eta vs tors. theta energy: -47.961 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.080 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -533.707077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.707077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.854273 (E_RNA) where: Base-Base interactions energy: -382.973 where: short stacking energy: -141.192 Base-Backbone interact. energy: -0.421 local terms energy: -150.460456 where: bonds (distance) C4'-P energy: -26.260 bonds (distance) P-C4' energy: -31.781 flat angles C4'-P-C4' energy: -28.676 flat angles P-C4'-P energy: -18.303 tors. eta vs tors. theta energy: -45.441 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -536.127060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.127060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.282890 (E_RNA) where: Base-Base interactions energy: -394.799 where: short stacking energy: -145.924 Base-Backbone interact. energy: -0.001 local terms energy: -142.529605 where: bonds (distance) C4'-P energy: -24.084 bonds (distance) P-C4' energy: -17.635 flat angles C4'-P-C4' energy: -30.035 flat angles P-C4'-P energy: -23.213 tors. eta vs tors. theta energy: -47.562 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.047 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -461.657248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.657248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.569434 (E_RNA) where: Base-Base interactions energy: -337.683 where: short stacking energy: -136.455 Base-Backbone interact. energy: 0.224 local terms energy: -128.672836 where: bonds (distance) C4'-P energy: -24.333 bonds (distance) P-C4' energy: -22.773 flat angles C4'-P-C4' energy: -29.019 flat angles P-C4'-P energy: -19.345 tors. eta vs tors. theta energy: -33.202 Dist. restrs. and SS energy: 3.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.563 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -597.958586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.958586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.026214 (E_RNA) where: Base-Base interactions energy: -437.025 where: short stacking energy: -165.865 Base-Backbone interact. energy: -0.239 local terms energy: -160.762067 where: bonds (distance) C4'-P energy: -26.016 bonds (distance) P-C4' energy: -27.253 flat angles C4'-P-C4' energy: -35.513 flat angles P-C4'-P energy: -21.010 tors. eta vs tors. theta energy: -50.970 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -595.890133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.890133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.048027 (E_RNA) where: Base-Base interactions energy: -427.670 where: short stacking energy: -164.397 Base-Backbone interact. energy: -0.001 local terms energy: -168.377209 where: bonds (distance) C4'-P energy: -30.134 bonds (distance) P-C4' energy: -32.117 flat angles C4'-P-C4' energy: -31.699 flat angles P-C4'-P energy: -23.957 tors. eta vs tors. theta energy: -50.469 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -591.236396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.236396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.535457 (E_RNA) where: Base-Base interactions energy: -429.776 where: short stacking energy: -165.896 Base-Backbone interact. energy: -0.001 local terms energy: -161.758418 where: bonds (distance) C4'-P energy: -25.681 bonds (distance) P-C4' energy: -29.555 flat angles C4'-P-C4' energy: -34.416 flat angles P-C4'-P energy: -21.794 tors. eta vs tors. theta energy: -50.312 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -573.946921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.946921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.369965 (E_RNA) where: Base-Base interactions energy: -414.271 where: short stacking energy: -156.395 Base-Backbone interact. energy: -0.004 local terms energy: -160.205814 where: bonds (distance) C4'-P energy: -29.903 bonds (distance) P-C4' energy: -29.021 flat angles C4'-P-C4' energy: -30.926 flat angles P-C4'-P energy: -20.672 tors. eta vs tors. theta energy: -49.684 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.111 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -569.301328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.301328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.392139 (E_RNA) where: Base-Base interactions energy: -416.080 where: short stacking energy: -157.466 Base-Backbone interact. energy: -0.001 local terms energy: -153.310557 where: bonds (distance) C4'-P energy: -25.071 bonds (distance) P-C4' energy: -31.603 flat angles C4'-P-C4' energy: -29.370 flat angles P-C4'-P energy: -19.913 tors. eta vs tors. theta energy: -47.353 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -561.003962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.003962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.101178 (E_RNA) where: Base-Base interactions energy: -410.435 where: short stacking energy: -156.687 Base-Backbone interact. energy: -0.023 local terms energy: -150.642520 where: bonds (distance) C4'-P energy: -23.818 bonds (distance) P-C4' energy: -28.320 flat angles C4'-P-C4' energy: -29.334 flat angles P-C4'-P energy: -18.091 tors. eta vs tors. theta energy: -51.080 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -548.358410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.358410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.080387 (E_RNA) where: Base-Base interactions energy: -398.339 where: short stacking energy: -149.709 Base-Backbone interact. energy: -0.007 local terms energy: -150.734438 where: bonds (distance) C4'-P energy: -27.924 bonds (distance) P-C4' energy: -27.521 flat angles C4'-P-C4' energy: -30.766 flat angles P-C4'-P energy: -18.182 tors. eta vs tors. theta energy: -46.342 Dist. restrs. and SS energy: 0.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -535.152189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.152189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.606168 (E_RNA) where: Base-Base interactions energy: -391.467 where: short stacking energy: -142.228 Base-Backbone interact. energy: -0.165 local terms energy: -143.974213 where: bonds (distance) C4'-P energy: -26.215 bonds (distance) P-C4' energy: -22.947 flat angles C4'-P-C4' energy: -29.273 flat angles P-C4'-P energy: -18.438 tors. eta vs tors. theta energy: -47.102 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -523.487131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.487131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.877610 (E_RNA) where: Base-Base interactions energy: -395.631 where: short stacking energy: -149.979 Base-Backbone interact. energy: -0.002 local terms energy: -128.244858 where: bonds (distance) C4'-P energy: -16.903 bonds (distance) P-C4' energy: -27.064 flat angles C4'-P-C4' energy: -25.684 flat angles P-C4'-P energy: -13.812 tors. eta vs tors. theta energy: -44.782 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: 10, replica: 9 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -458.684422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.684422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.135519 (E_RNA) where: Base-Base interactions energy: -346.159 where: short stacking energy: -128.440 Base-Backbone interact. energy: 2.038 local terms energy: -119.502837 where: bonds (distance) C4'-P energy: -26.333 bonds (distance) P-C4' energy: -18.008 flat angles C4'-P-C4' energy: -26.067 flat angles P-C4'-P energy: -15.024 tors. eta vs tors. theta energy: -34.071 Dist. restrs. and SS energy: 4.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.489 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -592.790566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.790566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.929065 (E_RNA) where: Base-Base interactions energy: -433.829 where: short stacking energy: -166.817 Base-Backbone interact. energy: -0.000 local terms energy: -159.099311 where: bonds (distance) C4'-P energy: -23.979 bonds (distance) P-C4' energy: -30.042 flat angles C4'-P-C4' energy: -32.847 flat angles P-C4'-P energy: -23.198 tors. eta vs tors. theta energy: -49.035 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -599.473364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.473364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.659787 (E_RNA) where: Base-Base interactions energy: -436.686 where: short stacking energy: -170.247 Base-Backbone interact. energy: -0.003 local terms energy: -162.970844 where: bonds (distance) C4'-P energy: -27.915 bonds (distance) P-C4' energy: -27.560 flat angles C4'-P-C4' energy: -30.509 flat angles P-C4'-P energy: -25.562 tors. eta vs tors. theta energy: -51.424 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -591.308221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.308221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.349837 (E_RNA) where: Base-Base interactions energy: -420.729 where: short stacking energy: -153.568 Base-Backbone interact. energy: 0.621 local terms energy: -171.242341 where: bonds (distance) C4'-P energy: -28.772 bonds (distance) P-C4' energy: -33.106 flat angles C4'-P-C4' energy: -30.693 flat angles P-C4'-P energy: -28.333 tors. eta vs tors. theta energy: -50.338 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -574.358570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.358570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.050752 (E_RNA) where: Base-Base interactions energy: -417.797 where: short stacking energy: -164.408 Base-Backbone interact. energy: -0.011 local terms energy: -157.242482 where: bonds (distance) C4'-P energy: -22.748 bonds (distance) P-C4' energy: -28.682 flat angles C4'-P-C4' energy: -32.530 flat angles P-C4'-P energy: -23.993 tors. eta vs tors. theta energy: -49.290 Dist. restrs. and SS energy: 0.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -566.051400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.051400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.257313 (E_RNA) where: Base-Base interactions energy: -422.168 where: short stacking energy: -156.858 Base-Backbone interact. energy: -0.562 local terms energy: -143.527361 where: bonds (distance) C4'-P energy: -24.882 bonds (distance) P-C4' energy: -27.795 flat angles C4'-P-C4' energy: -24.349 flat angles P-C4'-P energy: -18.947 tors. eta vs tors. theta energy: -47.555 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: 5 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -572.879146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.879146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.943849 (E_RNA) where: Base-Base interactions energy: -418.665 where: short stacking energy: -156.774 Base-Backbone interact. energy: -0.001 local terms energy: -154.823398 where: bonds (distance) C4'-P energy: -25.858 bonds (distance) P-C4' energy: -30.375 flat angles C4'-P-C4' energy: -28.544 flat angles P-C4'-P energy: -19.089 tors. eta vs tors. theta energy: -50.958 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.546 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -548.514413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.514413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.659437 (E_RNA) where: Base-Base interactions energy: -406.909 where: short stacking energy: -151.318 Base-Backbone interact. energy: -0.191 local terms energy: -141.559017 where: bonds (distance) C4'-P energy: -25.578 bonds (distance) P-C4' energy: -16.211 flat angles C4'-P-C4' energy: -30.207 flat angles P-C4'-P energy: -21.094 tors. eta vs tors. theta energy: -48.468 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -536.222293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.222293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.615021 (E_RNA) where: Base-Base interactions energy: -399.965 where: short stacking energy: -150.388 Base-Backbone interact. energy: -0.001 local terms energy: -136.648455 where: bonds (distance) C4'-P energy: -20.451 bonds (distance) P-C4' energy: -23.874 flat angles C4'-P-C4' energy: -25.561 flat angles P-C4'-P energy: -19.477 tors. eta vs tors. theta energy: -47.285 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: 8 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -532.627600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.627600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.897703 (E_RNA) where: Base-Base interactions energy: -402.703 where: short stacking energy: -152.770 Base-Backbone interact. energy: -0.006 local terms energy: -130.189195 where: bonds (distance) C4'-P energy: -15.000 bonds (distance) P-C4' energy: -20.470 flat angles C4'-P-C4' energy: -29.726 flat angles P-C4'-P energy: -19.380 tors. eta vs tors. theta energy: -45.614 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -481.367868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.367868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.190032 (E_RNA) where: Base-Base interactions energy: -357.898 where: short stacking energy: -123.124 Base-Backbone interact. energy: -0.300 local terms energy: -125.691148 where: bonds (distance) C4'-P energy: -14.700 bonds (distance) P-C4' energy: -27.894 flat angles C4'-P-C4' energy: -27.212 flat angles P-C4'-P energy: -18.167 tors. eta vs tors. theta energy: -37.718 Dist. restrs. and SS energy: 0.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.699 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -593.430625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.430625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.568597 (E_RNA) where: Base-Base interactions energy: -427.969 where: short stacking energy: -164.127 Base-Backbone interact. energy: -0.002 local terms energy: -165.597709 where: bonds (distance) C4'-P energy: -28.284 bonds (distance) P-C4' energy: -29.671 flat angles C4'-P-C4' energy: -32.626 flat angles P-C4'-P energy: -25.510 tors. eta vs tors. theta energy: -49.507 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -598.030181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.030181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.205879 (E_RNA) where: Base-Base interactions energy: -430.467 where: short stacking energy: -162.713 Base-Backbone interact. energy: -0.041 local terms energy: -167.697507 where: bonds (distance) C4'-P energy: -27.137 bonds (distance) P-C4' energy: -27.851 flat angles C4'-P-C4' energy: -34.734 flat angles P-C4'-P energy: -26.520 tors. eta vs tors. theta energy: -51.455 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -595.307273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.307273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.486864 (E_RNA) where: Base-Base interactions energy: -432.385 where: short stacking energy: -162.898 Base-Backbone interact. energy: -0.000 local terms energy: -163.101843 where: bonds (distance) C4'-P energy: -27.257 bonds (distance) P-C4' energy: -25.610 flat angles C4'-P-C4' energy: -36.131 flat angles P-C4'-P energy: -24.796 tors. eta vs tors. theta energy: -49.308 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -578.572001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.572001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.720796 (E_RNA) where: Base-Base interactions energy: -416.331 where: short stacking energy: -161.811 Base-Backbone interact. energy: -0.020 local terms energy: -162.370038 where: bonds (distance) C4'-P energy: -29.780 bonds (distance) P-C4' energy: -28.212 flat angles C4'-P-C4' energy: -29.730 flat angles P-C4'-P energy: -25.006 tors. eta vs tors. theta energy: -49.642 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -570.609280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.609280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.946297 (E_RNA) where: Base-Base interactions energy: -416.782 where: short stacking energy: -159.790 Base-Backbone interact. energy: -0.412 local terms energy: -153.867164 where: bonds (distance) C4'-P energy: -20.915 bonds (distance) P-C4' energy: -31.769 flat angles C4'-P-C4' energy: -34.931 flat angles P-C4'-P energy: -15.905 tors. eta vs tors. theta energy: -50.346 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.115 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -563.713811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.713811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.203394 (E_RNA) where: Base-Base interactions energy: -408.163 where: short stacking energy: -153.609 Base-Backbone interact. energy: -0.001 local terms energy: -156.038776 where: bonds (distance) C4'-P energy: -27.195 bonds (distance) P-C4' energy: -28.263 flat angles C4'-P-C4' energy: -27.508 flat angles P-C4'-P energy: -24.592 tors. eta vs tors. theta energy: -48.481 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: 7, replica: 6 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -548.861503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.861503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.050332 (E_RNA) where: Base-Base interactions energy: -410.963 where: short stacking energy: -155.384 Base-Backbone interact. energy: -0.003 local terms energy: -138.084178 where: bonds (distance) C4'-P energy: -6.155 bonds (distance) P-C4' energy: -29.606 flat angles C4'-P-C4' energy: -32.468 flat angles P-C4'-P energy: -20.342 tors. eta vs tors. theta energy: -49.513 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -555.928514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.928514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.385477 (E_RNA) where: Base-Base interactions energy: -405.086 where: short stacking energy: -151.599 Base-Backbone interact. energy: -0.008 local terms energy: -151.292039 where: bonds (distance) C4'-P energy: -24.190 bonds (distance) P-C4' energy: -27.692 flat angles C4'-P-C4' energy: -27.992 flat angles P-C4'-P energy: -22.282 tors. eta vs tors. theta energy: -49.136 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -544.346824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.346824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.525269 (E_RNA) where: Base-Base interactions energy: -398.808 where: short stacking energy: -145.398 Base-Backbone interact. energy: -0.001 local terms energy: -145.716769 where: bonds (distance) C4'-P energy: -19.106 bonds (distance) P-C4' energy: -30.259 flat angles C4'-P-C4' energy: -31.190 flat angles P-C4'-P energy: -20.397 tors. eta vs tors. theta energy: -44.765 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -473.627685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.627685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.592362 (E_RNA) where: Base-Base interactions energy: -345.615 where: short stacking energy: -128.225 Base-Backbone interact. energy: 3.529 local terms energy: -134.114091 where: bonds (distance) C4'-P energy: -19.017 bonds (distance) P-C4' energy: -24.839 flat angles C4'-P-C4' energy: -29.720 flat angles P-C4'-P energy: -22.266 tors. eta vs tors. theta energy: -38.273 Dist. restrs. and SS energy: 0.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.608 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -591.503577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.503577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.772344 (E_RNA) where: Base-Base interactions energy: -431.096 where: short stacking energy: -166.746 Base-Backbone interact. energy: -0.282 local terms energy: -160.394236 where: bonds (distance) C4'-P energy: -20.878 bonds (distance) P-C4' energy: -27.578 flat angles C4'-P-C4' energy: -34.752 flat angles P-C4'-P energy: -27.404 tors. eta vs tors. theta energy: -49.782 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -591.737385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.737385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.263981 (E_RNA) where: Base-Base interactions energy: -422.696 where: short stacking energy: -165.555 Base-Backbone interact. energy: -0.005 local terms energy: -169.562812 where: bonds (distance) C4'-P energy: -27.271 bonds (distance) P-C4' energy: -31.515 flat angles C4'-P-C4' energy: -33.784 flat angles P-C4'-P energy: -26.715 tors. eta vs tors. theta energy: -50.278 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: 3, replica: 10 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -592.924400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.924400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.020429 (E_RNA) where: Base-Base interactions energy: -422.422 where: short stacking energy: -163.927 Base-Backbone interact. energy: -0.002 local terms energy: -170.596305 where: bonds (distance) C4'-P energy: -30.114 bonds (distance) P-C4' energy: -28.903 flat angles C4'-P-C4' energy: -33.691 flat angles P-C4'-P energy: -27.110 tors. eta vs tors. theta energy: -50.778 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -571.822560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.822560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.016622 (E_RNA) where: Base-Base interactions energy: -424.249 where: short stacking energy: -163.100 Base-Backbone interact. energy: -0.044 local terms energy: -147.724493 where: bonds (distance) C4'-P energy: -27.129 bonds (distance) P-C4' energy: -24.696 flat angles C4'-P-C4' energy: -27.243 flat angles P-C4'-P energy: -21.332 tors. eta vs tors. theta energy: -47.325 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -572.698137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.698137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.102761 (E_RNA) where: Base-Base interactions energy: -424.328 where: short stacking energy: -165.177 Base-Backbone interact. energy: -0.000 local terms energy: -150.259358 where: bonds (distance) C4'-P energy: -19.841 bonds (distance) P-C4' energy: -25.663 flat angles C4'-P-C4' energy: -31.357 flat angles P-C4'-P energy: -24.120 tors. eta vs tors. theta energy: -49.278 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.485 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -555.175233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.175233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.379439 (E_RNA) where: Base-Base interactions energy: -407.701 where: short stacking energy: -156.544 Base-Backbone interact. energy: -0.280 local terms energy: -147.397895 where: bonds (distance) C4'-P energy: -20.586 bonds (distance) P-C4' energy: -24.004 flat angles C4'-P-C4' energy: -29.214 flat angles P-C4'-P energy: -25.968 tors. eta vs tors. theta energy: -47.626 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -553.043686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.043686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.327071 (E_RNA) where: Base-Base interactions energy: -411.374 where: short stacking energy: -153.997 Base-Backbone interact. energy: -0.002 local terms energy: -141.951380 where: bonds (distance) C4'-P energy: -24.300 bonds (distance) P-C4' energy: -20.783 flat angles C4'-P-C4' energy: -29.075 flat angles P-C4'-P energy: -22.668 tors. eta vs tors. theta energy: -45.125 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -558.176631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.176631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.777902 (E_RNA) where: Base-Base interactions energy: -413.452 where: short stacking energy: -157.853 Base-Backbone interact. energy: -0.040 local terms energy: -145.286095 where: bonds (distance) C4'-P energy: -24.628 bonds (distance) P-C4' energy: -22.547 flat angles C4'-P-C4' energy: -28.146 flat angles P-C4'-P energy: -22.583 tors. eta vs tors. theta energy: -47.382 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: 8 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -527.203170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.203170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.456141 (E_RNA) where: Base-Base interactions energy: -406.002 where: short stacking energy: -151.665 Base-Backbone interact. energy: -0.003 local terms energy: -121.451450 where: bonds (distance) C4'-P energy: -23.681 bonds (distance) P-C4' energy: -12.389 flat angles C4'-P-C4' energy: -21.234 flat angles P-C4'-P energy: -17.075 tors. eta vs tors. theta energy: -47.071 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: 10, replica: 9 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -459.741501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.741501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.308095 (E_RNA) where: Base-Base interactions energy: -332.597 where: short stacking energy: -123.904 Base-Backbone interact. energy: 1.805 local terms energy: -130.516475 where: bonds (distance) C4'-P energy: -20.937 bonds (distance) P-C4' energy: -22.370 flat angles C4'-P-C4' energy: -31.279 flat angles P-C4'-P energy: -18.561 tors. eta vs tors. theta energy: -37.370 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: 1, replica: 1 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -595.619745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.619745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.901909 (E_RNA) where: Base-Base interactions energy: -430.815 where: short stacking energy: -162.836 Base-Backbone interact. energy: -0.006 local terms energy: -165.080563 where: bonds (distance) C4'-P energy: -29.303 bonds (distance) P-C4' energy: -29.068 flat angles C4'-P-C4' energy: -31.849 flat angles P-C4'-P energy: -24.142 tors. eta vs tors. theta energy: -50.718 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -584.607128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.607128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.736854 (E_RNA) where: Base-Base interactions energy: -421.571 where: short stacking energy: -159.184 Base-Backbone interact. energy: -0.002 local terms energy: -163.164425 where: bonds (distance) C4'-P energy: -33.200 bonds (distance) P-C4' energy: -24.420 flat angles C4'-P-C4' energy: -33.473 flat angles P-C4'-P energy: -21.161 tors. eta vs tors. theta energy: -50.910 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -591.088274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.088274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.182568 (E_RNA) where: Base-Base interactions energy: -424.203 where: short stacking energy: -162.149 Base-Backbone interact. energy: -0.001 local terms energy: -166.978355 where: bonds (distance) C4'-P energy: -27.127 bonds (distance) P-C4' energy: -31.789 flat angles C4'-P-C4' energy: -33.220 flat angles P-C4'-P energy: -26.708 tors. eta vs tors. theta energy: -48.135 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -577.726404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.726404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.901736 (E_RNA) where: Base-Base interactions energy: -423.290 where: short stacking energy: -158.023 Base-Backbone interact. energy: -0.007 local terms energy: -154.605249 where: bonds (distance) C4'-P energy: -15.019 bonds (distance) P-C4' energy: -29.759 flat angles C4'-P-C4' energy: -34.564 flat angles P-C4'-P energy: -25.349 tors. eta vs tors. theta energy: -49.915 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: 2 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -568.816092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.816092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.165986 (E_RNA) where: Base-Base interactions energy: -415.391 where: short stacking energy: -151.627 Base-Backbone interact. energy: -0.001 local terms energy: -153.774036 where: bonds (distance) C4'-P energy: -27.091 bonds (distance) P-C4' energy: -28.385 flat angles C4'-P-C4' energy: -24.769 flat angles P-C4'-P energy: -26.159 tors. eta vs tors. theta energy: -47.369 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -565.049178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.049178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.299342 (E_RNA) where: Base-Base interactions energy: -416.507 where: short stacking energy: -158.811 Base-Backbone interact. energy: -0.575 local terms energy: -149.874854 where: bonds (distance) C4'-P energy: -31.107 bonds (distance) P-C4' energy: -16.521 flat angles C4'-P-C4' energy: -31.562 flat angles P-C4'-P energy: -24.262 tors. eta vs tors. theta energy: -46.424 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.658 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -555.116281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.116281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.399504 (E_RNA) where: Base-Base interactions energy: -412.442 where: short stacking energy: -157.765 Base-Backbone interact. energy: -0.002 local terms energy: -142.955136 where: bonds (distance) C4'-P energy: -21.126 bonds (distance) P-C4' energy: -15.573 flat angles C4'-P-C4' energy: -30.928 flat angles P-C4'-P energy: -24.192 tors. eta vs tors. theta energy: -51.136 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -561.866877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.866877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.408034 (E_RNA) where: Base-Base interactions energy: -414.625 where: short stacking energy: -157.860 Base-Backbone interact. energy: -0.123 local terms energy: -147.660475 where: bonds (distance) C4'-P energy: -18.044 bonds (distance) P-C4' energy: -26.626 flat angles C4'-P-C4' energy: -31.246 flat angles P-C4'-P energy: -22.354 tors. eta vs tors. theta energy: -49.390 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: 9, replica: 8 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -541.632053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.632053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.085688 (E_RNA) where: Base-Base interactions energy: -402.825 where: short stacking energy: -156.347 Base-Backbone interact. energy: -0.001 local terms energy: -139.259477 where: bonds (distance) C4'-P energy: -19.420 bonds (distance) P-C4' energy: -25.177 flat angles C4'-P-C4' energy: -28.589 flat angles P-C4'-P energy: -20.736 tors. eta vs tors. theta energy: -45.338 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -480.502398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.502398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.512162 (E_RNA) where: Base-Base interactions energy: -365.497 where: short stacking energy: -133.785 Base-Backbone interact. energy: -0.443 local terms energy: -116.120752 where: bonds (distance) C4'-P energy: -21.862 bonds (distance) P-C4' energy: -7.215 flat angles C4'-P-C4' energy: -27.170 flat angles P-C4'-P energy: -23.283 tors. eta vs tors. theta energy: -36.591 Dist. restrs. and SS energy: 1.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.549 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -597.387959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.387959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.540328 (E_RNA) where: Base-Base interactions energy: -440.175 where: short stacking energy: -163.823 Base-Backbone interact. energy: -0.003 local terms energy: -157.362629 where: bonds (distance) C4'-P energy: -24.576 bonds (distance) P-C4' energy: -26.838 flat angles C4'-P-C4' energy: -33.255 flat angles P-C4'-P energy: -24.318 tors. eta vs tors. theta energy: -48.376 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -591.076298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.076298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.225840 (E_RNA) where: Base-Base interactions energy: -430.302 where: short stacking energy: -167.568 Base-Backbone interact. energy: -0.001 local terms energy: -160.922024 where: bonds (distance) C4'-P energy: -29.646 bonds (distance) P-C4' energy: -28.396 flat angles C4'-P-C4' energy: -31.936 flat angles P-C4'-P energy: -19.658 tors. eta vs tors. theta energy: -51.286 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: 205 Temperature: 1.000000 Total energy: -590.496020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.496020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.611997 (E_RNA) where: Base-Base interactions energy: -418.500 where: short stacking energy: -159.226 Base-Backbone interact. energy: -0.000 local terms energy: -172.111667 where: bonds (distance) C4'-P energy: -33.314 bonds (distance) P-C4' energy: -28.221 flat angles C4'-P-C4' energy: -31.978 flat angles P-C4'-P energy: -28.989 tors. eta vs tors. theta energy: -49.610 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -575.206267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.206267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.514101 (E_RNA) where: Base-Base interactions energy: -421.196 where: short stacking energy: -160.838 Base-Backbone interact. energy: -0.002 local terms energy: -154.316684 where: bonds (distance) C4'-P energy: -20.298 bonds (distance) P-C4' energy: -25.662 flat angles C4'-P-C4' energy: -33.172 flat angles P-C4'-P energy: -24.935 tors. eta vs tors. theta energy: -50.250 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -565.058336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.058336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.377870 (E_RNA) where: Base-Base interactions energy: -408.849 where: short stacking energy: -153.137 Base-Backbone interact. energy: -0.045 local terms energy: -156.483732 where: bonds (distance) C4'-P energy: -25.486 bonds (distance) P-C4' energy: -28.005 flat angles C4'-P-C4' energy: -30.775 flat angles P-C4'-P energy: -26.134 tors. eta vs tors. theta energy: -46.084 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -574.244580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.244580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.531062 (E_RNA) where: Base-Base interactions energy: -418.437 where: short stacking energy: -159.046 Base-Backbone interact. energy: -0.012 local terms energy: -156.082252 where: bonds (distance) C4'-P energy: -25.772 bonds (distance) P-C4' energy: -26.909 flat angles C4'-P-C4' energy: -33.344 flat angles P-C4'-P energy: -21.211 tors. eta vs tors. theta energy: -48.847 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -548.351750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.351750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.220645 (E_RNA) where: Base-Base interactions energy: -406.660 where: short stacking energy: -151.969 Base-Backbone interact. energy: -0.047 local terms energy: -142.513463 where: bonds (distance) C4'-P energy: -19.549 bonds (distance) P-C4' energy: -24.460 flat angles C4'-P-C4' energy: -30.952 flat angles P-C4'-P energy: -19.756 tors. eta vs tors. theta energy: -47.797 Dist. restrs. and SS energy: 0.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -548.932878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.932878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.139596 (E_RNA) where: Base-Base interactions energy: -407.148 where: short stacking energy: -153.258 Base-Backbone interact. energy: -0.000 local terms energy: -141.990829 where: bonds (distance) C4'-P energy: -25.713 bonds (distance) P-C4' energy: -16.966 flat angles C4'-P-C4' energy: -29.202 flat angles P-C4'-P energy: -22.536 tors. eta vs tors. theta energy: -47.574 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -543.275135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.275135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.917381 (E_RNA) where: Base-Base interactions energy: -393.053 where: short stacking energy: -146.438 Base-Backbone interact. energy: -0.001 local terms energy: -150.862966 where: bonds (distance) C4'-P energy: -31.595 bonds (distance) P-C4' energy: -21.866 flat angles C4'-P-C4' energy: -28.370 flat angles P-C4'-P energy: -20.163 tors. eta vs tors. theta energy: -48.869 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -480.074034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.074034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.233515 (E_RNA) where: Base-Base interactions energy: -354.040 where: short stacking energy: -116.901 Base-Backbone interact. energy: 0.886 local terms energy: -128.079733 where: bonds (distance) C4'-P energy: -24.589 bonds (distance) P-C4' energy: -23.439 flat angles C4'-P-C4' energy: -24.483 flat angles P-C4'-P energy: -18.482 tors. eta vs tors. theta energy: -37.086 Dist. restrs. and SS energy: 1.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -597.403737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.403737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.524727 (E_RNA) where: Base-Base interactions energy: -436.882 where: short stacking energy: -167.810 Base-Backbone interact. energy: -0.008 local terms energy: -160.634870 where: bonds (distance) C4'-P energy: -27.065 bonds (distance) P-C4' energy: -30.482 flat angles C4'-P-C4' energy: -31.556 flat angles P-C4'-P energy: -22.858 tors. eta vs tors. theta energy: -48.674 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -596.674325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.674325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.784269 (E_RNA) where: Base-Base interactions energy: -430.273 where: short stacking energy: -159.925 Base-Backbone interact. energy: -0.243 local terms energy: -166.268354 where: bonds (distance) C4'-P energy: -27.276 bonds (distance) P-C4' energy: -31.173 flat angles C4'-P-C4' energy: -32.634 flat angles P-C4'-P energy: -25.372 tors. eta vs tors. theta energy: -49.813 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -579.859042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.859042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.040554 (E_RNA) where: Base-Base interactions energy: -429.235 where: short stacking energy: -162.567 Base-Backbone interact. energy: -0.002 local terms energy: -150.802562 where: bonds (distance) C4'-P energy: -27.773 bonds (distance) P-C4' energy: -26.034 flat angles C4'-P-C4' energy: -30.639 flat angles P-C4'-P energy: -19.375 tors. eta vs tors. theta energy: -46.980 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -584.821855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.821855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.123135 (E_RNA) where: Base-Base interactions energy: -434.815 where: short stacking energy: -165.871 Base-Backbone interact. energy: -0.002 local terms energy: -150.306237 where: bonds (distance) C4'-P energy: -23.605 bonds (distance) P-C4' energy: -18.845 flat angles C4'-P-C4' energy: -33.217 flat angles P-C4'-P energy: -23.592 tors. eta vs tors. theta energy: -51.047 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: 3 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -565.123259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.123259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.544565 (E_RNA) where: Base-Base interactions energy: -417.913 where: short stacking energy: -158.081 Base-Backbone interact. energy: -0.068 local terms energy: -147.563868 where: bonds (distance) C4'-P energy: -24.202 bonds (distance) P-C4' energy: -25.472 flat angles C4'-P-C4' energy: -34.184 flat angles P-C4'-P energy: -14.279 tors. eta vs tors. theta energy: -49.427 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: 7 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -575.956975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.956975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.060060 (E_RNA) where: Base-Base interactions energy: -423.332 where: short stacking energy: -160.173 Base-Backbone interact. energy: -0.157 local terms energy: -152.570843 where: bonds (distance) C4'-P energy: -28.633 bonds (distance) P-C4' energy: -19.637 flat angles C4'-P-C4' energy: -31.344 flat angles P-C4'-P energy: -22.935 tors. eta vs tors. theta energy: -50.022 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: 206 Temperature: 1.200000 Total energy: -551.643102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.643102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.321474 (E_RNA) where: Base-Base interactions energy: -411.982 where: short stacking energy: -156.878 Base-Backbone interact. energy: -0.005 local terms energy: -141.272983 where: bonds (distance) C4'-P energy: -18.710 bonds (distance) P-C4' energy: -26.367 flat angles C4'-P-C4' energy: -31.375 flat angles P-C4'-P energy: -16.104 tors. eta vs tors. theta energy: -48.716 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.939 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -548.095044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.095044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.695906 (E_RNA) where: Base-Base interactions energy: -399.070 where: short stacking energy: -152.717 Base-Backbone interact. energy: -0.009 local terms energy: -149.616808 where: bonds (distance) C4'-P energy: -24.652 bonds (distance) P-C4' energy: -23.776 flat angles C4'-P-C4' energy: -28.463 flat angles P-C4'-P energy: -24.795 tors. eta vs tors. theta energy: -47.931 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: 6 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -542.907716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.907716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.076026 (E_RNA) where: Base-Base interactions energy: -401.518 where: short stacking energy: -147.408 Base-Backbone interact. energy: -0.157 local terms energy: -141.401179 where: bonds (distance) C4'-P energy: -21.985 bonds (distance) P-C4' energy: -20.557 flat angles C4'-P-C4' energy: -30.798 flat angles P-C4'-P energy: -21.663 tors. eta vs tors. theta energy: -46.398 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -489.020464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.020464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.687867 (E_RNA) where: Base-Base interactions energy: -359.484 where: short stacking energy: -131.710 Base-Backbone interact. energy: 0.255 local terms energy: -131.071189 where: bonds (distance) C4'-P energy: -24.222 bonds (distance) P-C4' energy: -19.235 flat angles C4'-P-C4' energy: -29.430 flat angles P-C4'-P energy: -19.088 tors. eta vs tors. theta energy: -39.096 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.612 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -603.733147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.733147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.217389 (E_RNA) where: Base-Base interactions energy: -436.252 where: short stacking energy: -167.358 Base-Backbone interact. energy: -0.002 local terms energy: -167.963423 where: bonds (distance) C4'-P energy: -25.973 bonds (distance) P-C4' energy: -31.256 flat angles C4'-P-C4' energy: -36.387 flat angles P-C4'-P energy: -22.586 tors. eta vs tors. theta energy: -51.762 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -578.825078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.825078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.135605 (E_RNA) where: Base-Base interactions energy: -428.425 where: short stacking energy: -160.058 Base-Backbone interact. energy: -0.005 local terms energy: -150.706291 where: bonds (distance) C4'-P energy: -24.054 bonds (distance) P-C4' energy: -28.836 flat angles C4'-P-C4' energy: -26.525 flat angles P-C4'-P energy: -22.034 tors. eta vs tors. theta energy: -49.258 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -581.212618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.212618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.550884 (E_RNA) where: Base-Base interactions energy: -425.152 where: short stacking energy: -162.886 Base-Backbone interact. energy: -0.000 local terms energy: -156.398955 where: bonds (distance) C4'-P energy: -31.029 bonds (distance) P-C4' energy: -23.402 flat angles C4'-P-C4' energy: -33.976 flat angles P-C4'-P energy: -17.664 tors. eta vs tors. theta energy: -50.327 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -579.572240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.572240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.812177 (E_RNA) where: Base-Base interactions energy: -426.355 where: short stacking energy: -160.999 Base-Backbone interact. energy: -0.003 local terms energy: -153.453811 where: bonds (distance) C4'-P energy: -23.639 bonds (distance) P-C4' energy: -26.886 flat angles C4'-P-C4' energy: -29.640 flat angles P-C4'-P energy: -20.912 tors. eta vs tors. theta energy: -52.377 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: 5, replica: 3 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -566.165670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.165670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.319288 (E_RNA) where: Base-Base interactions energy: -420.234 where: short stacking energy: -159.209 Base-Backbone interact. energy: 1.033 local terms energy: -147.118351 where: bonds (distance) C4'-P energy: -20.196 bonds (distance) P-C4' energy: -26.172 flat angles C4'-P-C4' energy: -30.483 flat angles P-C4'-P energy: -22.262 tors. eta vs tors. theta energy: -48.005 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -572.853328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.853328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.376176 (E_RNA) where: Base-Base interactions energy: -424.853 where: short stacking energy: -161.529 Base-Backbone interact. energy: -0.001 local terms energy: -148.795282 where: bonds (distance) C4'-P energy: -22.853 bonds (distance) P-C4' energy: -24.907 flat angles C4'-P-C4' energy: -26.848 flat angles P-C4'-P energy: -24.797 tors. eta vs tors. theta energy: -49.390 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.273 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -561.772133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.772133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.237131 (E_RNA) where: Base-Base interactions energy: -411.465 where: short stacking energy: -155.046 Base-Backbone interact. energy: -0.003 local terms energy: -150.769832 where: bonds (distance) C4'-P energy: -25.695 bonds (distance) P-C4' energy: -23.587 flat angles C4'-P-C4' energy: -28.534 flat angles P-C4'-P energy: -23.453 tors. eta vs tors. theta energy: -49.502 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -537.313817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.313817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.509136 (E_RNA) where: Base-Base interactions energy: -396.834 where: short stacking energy: -146.691 Base-Backbone interact. energy: 1.170 local terms energy: -141.844640 where: bonds (distance) C4'-P energy: -24.523 bonds (distance) P-C4' energy: -22.844 flat angles C4'-P-C4' energy: -28.710 flat angles P-C4'-P energy: -15.689 tors. eta vs tors. theta energy: -50.078 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -529.866264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.866264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.000514 (E_RNA) where: Base-Base interactions energy: -387.034 where: short stacking energy: -143.455 Base-Backbone interact. energy: -0.002 local terms energy: -142.964111 where: bonds (distance) C4'-P energy: -26.963 bonds (distance) P-C4' energy: -19.880 flat angles C4'-P-C4' energy: -29.832 flat angles P-C4'-P energy: -20.127 tors. eta vs tors. theta energy: -46.163 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -482.881947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.881947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.568521 (E_RNA) where: Base-Base interactions energy: -360.809 where: short stacking energy: -127.779 Base-Backbone interact. energy: 5.822 local terms energy: -129.581648 where: bonds (distance) C4'-P energy: -17.849 bonds (distance) P-C4' energy: -17.291 flat angles C4'-P-C4' energy: -30.418 flat angles P-C4'-P energy: -24.284 tors. eta vs tors. theta energy: -39.740 Dist. restrs. and SS energy: 1.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -593.320891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.320891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.812573 (E_RNA) where: Base-Base interactions energy: -429.632 where: short stacking energy: -165.235 Base-Backbone interact. energy: -0.044 local terms energy: -164.136396 where: bonds (distance) C4'-P energy: -29.733 bonds (distance) P-C4' energy: -25.599 flat angles C4'-P-C4' energy: -32.744 flat angles P-C4'-P energy: -24.828 tors. eta vs tors. theta energy: -51.233 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -581.633029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.633029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.856813 (E_RNA) where: Base-Base interactions energy: -420.869 where: short stacking energy: -162.636 Base-Backbone interact. energy: -0.001 local terms energy: -160.986169 where: bonds (distance) C4'-P energy: -29.078 bonds (distance) P-C4' energy: -23.737 flat angles C4'-P-C4' energy: -32.744 flat angles P-C4'-P energy: -25.801 tors. eta vs tors. theta energy: -49.626 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -586.482765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.482765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.784800 (E_RNA) where: Base-Base interactions energy: -426.909 where: short stacking energy: -162.634 Base-Backbone interact. energy: 0.412 local terms energy: -160.287468 where: bonds (distance) C4'-P energy: -26.041 bonds (distance) P-C4' energy: -22.060 flat angles C4'-P-C4' energy: -32.200 flat angles P-C4'-P energy: -27.691 tors. eta vs tors. theta energy: -52.295 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -576.737297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.737297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.939438 (E_RNA) where: Base-Base interactions energy: -424.655 where: short stacking energy: -160.986 Base-Backbone interact. energy: -0.001 local terms energy: -152.284022 where: bonds (distance) C4'-P energy: -27.584 bonds (distance) P-C4' energy: -26.824 flat angles C4'-P-C4' energy: -27.520 flat angles P-C4'-P energy: -21.048 tors. eta vs tors. theta energy: -49.307 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -571.390714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.390714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.828703 (E_RNA) where: Base-Base interactions energy: -411.163 where: short stacking energy: -154.056 Base-Backbone interact. energy: -0.330 local terms energy: -160.334911 where: bonds (distance) C4'-P energy: -32.054 bonds (distance) P-C4' energy: -22.371 flat angles C4'-P-C4' energy: -32.711 flat angles P-C4'-P energy: -23.226 tors. eta vs tors. theta energy: -49.973 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -570.663002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.663002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.881547 (E_RNA) where: Base-Base interactions energy: -421.787 where: short stacking energy: -162.529 Base-Backbone interact. energy: -0.001 local terms energy: -149.099544 where: bonds (distance) C4'-P energy: -18.715 bonds (distance) P-C4' energy: -30.767 flat angles C4'-P-C4' energy: -30.263 flat angles P-C4'-P energy: -20.722 tors. eta vs tors. theta energy: -48.632 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.006 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -557.769270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.769270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.078553 (E_RNA) where: Base-Base interactions energy: -408.763 where: short stacking energy: -152.830 Base-Backbone interact. energy: -0.048 local terms energy: -149.267728 where: bonds (distance) C4'-P energy: -18.967 bonds (distance) P-C4' energy: -28.163 flat angles C4'-P-C4' energy: -30.616 flat angles P-C4'-P energy: -21.551 tors. eta vs tors. theta energy: -49.971 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -547.532379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.532379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.746148 (E_RNA) where: Base-Base interactions energy: -391.944 where: short stacking energy: -143.368 Base-Backbone interact. energy: -0.734 local terms energy: -155.552719 where: bonds (distance) C4'-P energy: -27.953 bonds (distance) P-C4' energy: -28.498 flat angles C4'-P-C4' energy: -28.806 flat angles P-C4'-P energy: -22.095 tors. eta vs tors. theta energy: -48.201 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.485 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -525.550088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.550088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.956533 (E_RNA) where: Base-Base interactions energy: -382.156 where: short stacking energy: -139.959 Base-Backbone interact. energy: -0.032 local terms energy: -143.767641 where: bonds (distance) C4'-P energy: -29.709 bonds (distance) P-C4' energy: -28.672 flat angles C4'-P-C4' energy: -24.819 flat angles P-C4'-P energy: -14.645 tors. eta vs tors. theta energy: -45.922 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -488.742570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.742570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.256768 (E_RNA) where: Base-Base interactions energy: -362.385 where: short stacking energy: -135.454 Base-Backbone interact. energy: 5.591 local terms energy: -132.461936 where: bonds (distance) C4'-P energy: -19.698 bonds (distance) P-C4' energy: -20.082 flat angles C4'-P-C4' energy: -29.843 flat angles P-C4'-P energy: -20.847 tors. eta vs tors. theta energy: -41.992 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: 1, replica: 10 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -589.769408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.769408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.081477 (E_RNA) where: Base-Base interactions energy: -430.792 where: short stacking energy: -163.474 Base-Backbone interact. energy: -0.003 local terms energy: -159.287192 where: bonds (distance) C4'-P energy: -26.448 bonds (distance) P-C4' energy: -25.063 flat angles C4'-P-C4' energy: -33.778 flat angles P-C4'-P energy: -24.654 tors. eta vs tors. theta energy: -49.345 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -592.249339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.249339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.523695 (E_RNA) where: Base-Base interactions energy: -428.536 where: short stacking energy: -164.546 Base-Backbone interact. energy: -0.002 local terms energy: -163.985907 where: bonds (distance) C4'-P energy: -27.108 bonds (distance) P-C4' energy: -28.003 flat angles C4'-P-C4' energy: -35.079 flat angles P-C4'-P energy: -26.295 tors. eta vs tors. theta energy: -47.501 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -582.381647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.381647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.505457 (E_RNA) where: Base-Base interactions energy: -425.037 where: short stacking energy: -161.130 Base-Backbone interact. energy: -0.012 local terms energy: -157.456342 where: bonds (distance) C4'-P energy: -27.995 bonds (distance) P-C4' energy: -21.013 flat angles C4'-P-C4' energy: -31.976 flat angles P-C4'-P energy: -25.227 tors. eta vs tors. theta energy: -51.246 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -577.231576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.231576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.489734 (E_RNA) where: Base-Base interactions energy: -430.428 where: short stacking energy: -163.518 Base-Backbone interact. energy: -0.005 local terms energy: -147.056778 where: bonds (distance) C4'-P energy: -27.434 bonds (distance) P-C4' energy: -21.869 flat angles C4'-P-C4' energy: -30.042 flat angles P-C4'-P energy: -17.517 tors. eta vs tors. theta energy: -50.196 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -571.846525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.846525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.954711 (E_RNA) where: Base-Base interactions energy: -422.203 where: short stacking energy: -160.397 Base-Backbone interact. energy: -0.018 local terms energy: -149.734093 where: bonds (distance) C4'-P energy: -25.241 bonds (distance) P-C4' energy: -24.316 flat angles C4'-P-C4' energy: -29.499 flat angles P-C4'-P energy: -22.251 tors. eta vs tors. theta energy: -48.427 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -563.235609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.235609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.778974 (E_RNA) where: Base-Base interactions energy: -412.164 where: short stacking energy: -157.074 Base-Backbone interact. energy: -0.004 local terms energy: -151.610875 where: bonds (distance) C4'-P energy: -21.669 bonds (distance) P-C4' energy: -25.410 flat angles C4'-P-C4' energy: -34.347 flat angles P-C4'-P energy: -19.951 tors. eta vs tors. theta energy: -50.233 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -562.377201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.377201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.601784 (E_RNA) where: Base-Base interactions energy: -412.057 where: short stacking energy: -153.273 Base-Backbone interact. energy: -0.002 local terms energy: -150.542683 where: bonds (distance) C4'-P energy: -22.870 bonds (distance) P-C4' energy: -22.959 flat angles C4'-P-C4' energy: -31.822 flat angles P-C4'-P energy: -22.669 tors. eta vs tors. theta energy: -50.223 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -547.352463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.352463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.595926 (E_RNA) where: Base-Base interactions energy: -411.029 where: short stacking energy: -155.951 Base-Backbone interact. energy: -0.011 local terms energy: -136.556022 where: bonds (distance) C4'-P energy: -16.899 bonds (distance) P-C4' energy: -25.583 flat angles C4'-P-C4' energy: -28.706 flat angles P-C4'-P energy: -16.846 tors. eta vs tors. theta energy: -48.522 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -545.417687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.417687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.851419 (E_RNA) where: Base-Base interactions energy: -400.574 where: short stacking energy: -149.907 Base-Backbone interact. energy: -0.002 local terms energy: -145.627322 where: bonds (distance) C4'-P energy: -18.964 bonds (distance) P-C4' energy: -26.779 flat angles C4'-P-C4' energy: -29.758 flat angles P-C4'-P energy: -23.589 tors. eta vs tors. theta energy: -46.537 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.352 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -494.897187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.897187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.738069 (E_RNA) where: Base-Base interactions energy: -369.679 where: short stacking energy: -131.866 Base-Backbone interact. energy: -0.248 local terms energy: -125.811067 where: bonds (distance) C4'-P energy: -21.962 bonds (distance) P-C4' energy: -23.533 flat angles C4'-P-C4' energy: -22.033 flat angles P-C4'-P energy: -22.184 tors. eta vs tors. theta energy: -36.099 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: 1, replica: 4 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -602.399416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.399416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.683150 (E_RNA) where: Base-Base interactions energy: -435.752 where: short stacking energy: -170.232 Base-Backbone interact. energy: -0.006 local terms energy: -166.925694 where: bonds (distance) C4'-P energy: -28.738 bonds (distance) P-C4' energy: -32.521 flat angles C4'-P-C4' energy: -32.371 flat angles P-C4'-P energy: -25.115 tors. eta vs tors. theta energy: -48.181 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -588.824448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.824448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.000626 (E_RNA) where: Base-Base interactions energy: -424.717 where: short stacking energy: -162.843 Base-Backbone interact. energy: -0.000 local terms energy: -164.283602 where: bonds (distance) C4'-P energy: -31.822 bonds (distance) P-C4' energy: -27.608 flat angles C4'-P-C4' energy: -29.996 flat angles P-C4'-P energy: -24.272 tors. eta vs tors. theta energy: -50.586 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -588.801127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.801127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.057937 (E_RNA) where: Base-Base interactions energy: -427.343 where: short stacking energy: -163.673 Base-Backbone interact. energy: -0.002 local terms energy: -161.712615 where: bonds (distance) C4'-P energy: -26.565 bonds (distance) P-C4' energy: -28.706 flat angles C4'-P-C4' energy: -35.755 flat angles P-C4'-P energy: -21.161 tors. eta vs tors. theta energy: -49.525 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -580.140970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.140970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.220701 (E_RNA) where: Base-Base interactions energy: -419.886 where: short stacking energy: -161.933 Base-Backbone interact. energy: -0.281 local terms energy: -160.054445 where: bonds (distance) C4'-P energy: -20.429 bonds (distance) P-C4' energy: -32.200 flat angles C4'-P-C4' energy: -33.400 flat angles P-C4'-P energy: -22.107 tors. eta vs tors. theta energy: -51.918 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -587.912533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.912533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.121705 (E_RNA) where: Base-Base interactions energy: -425.743 where: short stacking energy: -156.223 Base-Backbone interact. energy: -0.001 local terms energy: -162.378160 where: bonds (distance) C4'-P energy: -26.682 bonds (distance) P-C4' energy: -27.814 flat angles C4'-P-C4' energy: -32.245 flat angles P-C4'-P energy: -23.588 tors. eta vs tors. theta energy: -52.050 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -567.984467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.984467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.003245 (E_RNA) where: Base-Base interactions energy: -409.880 where: short stacking energy: -155.519 Base-Backbone interact. energy: -0.003 local terms energy: -158.119939 where: bonds (distance) C4'-P energy: -26.762 bonds (distance) P-C4' energy: -26.709 flat angles C4'-P-C4' energy: -32.480 flat angles P-C4'-P energy: -23.995 tors. eta vs tors. theta energy: -48.173 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -546.595350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.595350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.028266 (E_RNA) where: Base-Base interactions energy: -409.118 where: short stacking energy: -156.419 Base-Backbone interact. energy: -0.002 local terms energy: -137.908383 where: bonds (distance) C4'-P energy: -26.033 bonds (distance) P-C4' energy: -22.821 flat angles C4'-P-C4' energy: -24.473 flat angles P-C4'-P energy: -20.120 tors. eta vs tors. theta energy: -44.461 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: 3 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -558.296004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.296004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.473417 (E_RNA) where: Base-Base interactions energy: -408.256 where: short stacking energy: -156.557 Base-Backbone interact. energy: -0.001 local terms energy: -150.216266 where: bonds (distance) C4'-P energy: -23.051 bonds (distance) P-C4' energy: -27.047 flat angles C4'-P-C4' energy: -32.622 flat angles P-C4'-P energy: -16.026 tors. eta vs tors. theta energy: -51.471 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -508.212555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.212555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.309345 (E_RNA) where: Base-Base interactions energy: -374.105 where: short stacking energy: -130.883 Base-Backbone interact. energy: 0.664 local terms energy: -135.868629 where: bonds (distance) C4'-P energy: -26.118 bonds (distance) P-C4' energy: -21.125 flat angles C4'-P-C4' energy: -28.568 flat angles P-C4'-P energy: -21.351 tors. eta vs tors. theta energy: -38.706 Dist. restrs. and SS energy: 1.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -529.069006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.069006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.503188 (E_RNA) where: Base-Base interactions energy: -394.905 where: short stacking energy: -145.953 Base-Backbone interact. energy: -0.241 local terms energy: -134.357188 where: bonds (distance) C4'-P energy: -21.094 bonds (distance) P-C4' energy: -19.739 flat angles C4'-P-C4' energy: -28.778 flat angles P-C4'-P energy: -17.390 tors. eta vs tors. theta energy: -47.355 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: 4 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -601.741232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.741232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.034508 (E_RNA) where: Base-Base interactions energy: -428.970 where: short stacking energy: -162.045 Base-Backbone interact. energy: -0.002 local terms energy: -173.062649 where: bonds (distance) C4'-P energy: -35.536 bonds (distance) P-C4' energy: -26.901 flat angles C4'-P-C4' energy: -33.821 flat angles P-C4'-P energy: -24.502 tors. eta vs tors. theta energy: -52.302 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -591.077497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.077497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.211057 (E_RNA) where: Base-Base interactions energy: -427.679 where: short stacking energy: -159.429 Base-Backbone interact. energy: -0.001 local terms energy: -163.531724 where: bonds (distance) C4'-P energy: -25.082 bonds (distance) P-C4' energy: -29.193 flat angles C4'-P-C4' energy: -31.953 flat angles P-C4'-P energy: -26.104 tors. eta vs tors. theta energy: -51.200 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -593.266148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.266148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.389780 (E_RNA) where: Base-Base interactions energy: -433.667 where: short stacking energy: -166.717 Base-Backbone interact. energy: -0.084 local terms energy: -159.638389 where: bonds (distance) C4'-P energy: -20.641 bonds (distance) P-C4' energy: -26.019 flat angles C4'-P-C4' energy: -36.007 flat angles P-C4'-P energy: -26.488 tors. eta vs tors. theta energy: -50.483 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -580.159116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.159116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.370649 (E_RNA) where: Base-Base interactions energy: -422.961 where: short stacking energy: -162.008 Base-Backbone interact. energy: -0.046 local terms energy: -157.363691 where: bonds (distance) C4'-P energy: -24.085 bonds (distance) P-C4' energy: -25.517 flat angles C4'-P-C4' energy: -31.443 flat angles P-C4'-P energy: -25.178 tors. eta vs tors. theta energy: -51.141 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -567.249096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.249096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.435045 (E_RNA) where: Base-Base interactions energy: -413.591 where: short stacking energy: -158.206 Base-Backbone interact. energy: -0.085 local terms energy: -153.758598 where: bonds (distance) C4'-P energy: -23.386 bonds (distance) P-C4' energy: -29.675 flat angles C4'-P-C4' energy: -31.886 flat angles P-C4'-P energy: -18.432 tors. eta vs tors. theta energy: -50.379 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -572.105826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.105826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.412047 (E_RNA) where: Base-Base interactions energy: -420.163 where: short stacking energy: -160.979 Base-Backbone interact. energy: -0.001 local terms energy: -152.247784 where: bonds (distance) C4'-P energy: -19.946 bonds (distance) P-C4' energy: -26.801 flat angles C4'-P-C4' energy: -29.033 flat angles P-C4'-P energy: -26.226 tors. eta vs tors. theta energy: -50.243 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: 6 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -541.856722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.856722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.398634 (E_RNA) where: Base-Base interactions energy: -391.548 where: short stacking energy: -147.611 Base-Backbone interact. energy: -0.002 local terms energy: -150.848696 where: bonds (distance) C4'-P energy: -28.490 bonds (distance) P-C4' energy: -30.461 flat angles C4'-P-C4' energy: -27.504 flat angles P-C4'-P energy: -19.433 tors. eta vs tors. theta energy: -44.960 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -515.328290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.328290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.530873 (E_RNA) where: Base-Base interactions energy: -388.601 where: short stacking energy: -142.082 Base-Backbone interact. energy: 1.131 local terms energy: -128.061362 where: bonds (distance) C4'-P energy: -18.450 bonds (distance) P-C4' energy: -20.599 flat angles C4'-P-C4' energy: -27.662 flat angles P-C4'-P energy: -19.422 tors. eta vs tors. theta energy: -41.928 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -551.114074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.114074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.690391 (E_RNA) where: Base-Base interactions energy: -402.960 where: short stacking energy: -150.819 Base-Backbone interact. energy: -0.048 local terms energy: -148.682005 where: bonds (distance) C4'-P energy: -22.605 bonds (distance) P-C4' energy: -25.067 flat angles C4'-P-C4' energy: -30.491 flat angles P-C4'-P energy: -20.880 tors. eta vs tors. theta energy: -49.639 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -522.093696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.093696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.536071 (E_RNA) where: Base-Base interactions energy: -400.617 where: short stacking energy: -146.141 Base-Backbone interact. energy: -0.283 local terms energy: -121.635763 where: bonds (distance) C4'-P energy: -14.672 bonds (distance) P-C4' energy: -22.963 flat angles C4'-P-C4' energy: -23.407 flat angles P-C4'-P energy: -16.080 tors. eta vs tors. theta energy: -44.514 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: 4 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -593.457725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.457725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.867744 (E_RNA) where: Base-Base interactions energy: -429.899 where: short stacking energy: -163.559 Base-Backbone interact. energy: -0.001 local terms energy: -163.967061 where: bonds (distance) C4'-P energy: -26.087 bonds (distance) P-C4' energy: -30.437 flat angles C4'-P-C4' energy: -30.942 flat angles P-C4'-P energy: -26.064 tors. eta vs tors. theta energy: -50.436 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -583.755587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.755587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.033632 (E_RNA) where: Base-Base interactions energy: -429.050 where: short stacking energy: -161.287 Base-Backbone interact. energy: -0.002 local terms energy: -154.981756 where: bonds (distance) C4'-P energy: -25.883 bonds (distance) P-C4' energy: -27.832 flat angles C4'-P-C4' energy: -30.186 flat angles P-C4'-P energy: -23.147 tors. eta vs tors. theta energy: -47.933 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -593.309854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.309854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.389943 (E_RNA) where: Base-Base interactions energy: -430.968 where: short stacking energy: -163.451 Base-Backbone interact. energy: -0.000 local terms energy: -162.421664 where: bonds (distance) C4'-P energy: -26.239 bonds (distance) P-C4' energy: -28.925 flat angles C4'-P-C4' energy: -31.732 flat angles P-C4'-P energy: -26.382 tors. eta vs tors. theta energy: -49.143 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -574.419544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.419544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.702187 (E_RNA) where: Base-Base interactions energy: -423.984 where: short stacking energy: -160.168 Base-Backbone interact. energy: -0.001 local terms energy: -150.718125 where: bonds (distance) C4'-P energy: -21.619 bonds (distance) P-C4' energy: -25.958 flat angles C4'-P-C4' energy: -29.721 flat angles P-C4'-P energy: -23.004 tors. eta vs tors. theta energy: -50.415 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -567.818042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.818042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.057239 (E_RNA) where: Base-Base interactions energy: -415.665 where: short stacking energy: -156.532 Base-Backbone interact. energy: -0.043 local terms energy: -152.349693 where: bonds (distance) C4'-P energy: -26.984 bonds (distance) P-C4' energy: -23.148 flat angles C4'-P-C4' energy: -29.532 flat angles P-C4'-P energy: -25.191 tors. eta vs tors. theta energy: -47.495 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -573.470483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.470483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.048135 (E_RNA) where: Base-Base interactions energy: -420.669 where: short stacking energy: -164.460 Base-Backbone interact. energy: -0.009 local terms energy: -153.948188 where: bonds (distance) C4'-P energy: -26.113 bonds (distance) P-C4' energy: -31.057 flat angles C4'-P-C4' energy: -33.465 flat angles P-C4'-P energy: -15.009 tors. eta vs tors. theta energy: -48.303 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.578 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -505.112425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.112425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.548566 (E_RNA) where: Base-Base interactions energy: -380.491 where: short stacking energy: -139.289 Base-Backbone interact. energy: 1.011 local terms energy: -126.067800 where: bonds (distance) C4'-P energy: -13.344 bonds (distance) P-C4' energy: -25.737 flat angles C4'-P-C4' energy: -29.909 flat angles P-C4'-P energy: -19.115 tors. eta vs tors. theta energy: -37.964 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: 6 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -525.432418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.432418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.058094 (E_RNA) where: Base-Base interactions energy: -380.655 where: short stacking energy: -145.599 Base-Backbone interact. energy: -0.002 local terms energy: -145.401180 where: bonds (distance) C4'-P energy: -22.633 bonds (distance) P-C4' energy: -22.523 flat angles C4'-P-C4' energy: -34.119 flat angles P-C4'-P energy: -18.827 tors. eta vs tors. theta energy: -47.299 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -542.129993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.129993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.725906 (E_RNA) where: Base-Base interactions energy: -410.092 where: short stacking energy: -150.728 Base-Backbone interact. energy: -0.002 local terms energy: -133.180729 where: bonds (distance) C4'-P energy: -18.265 bonds (distance) P-C4' energy: -18.509 flat angles C4'-P-C4' energy: -28.287 flat angles P-C4'-P energy: -20.595 tors. eta vs tors. theta energy: -47.525 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.549 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -541.744776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.744776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.581464 (E_RNA) where: Base-Base interactions energy: -404.505 where: short stacking energy: -150.366 Base-Backbone interact. energy: -0.053 local terms energy: -138.024309 where: bonds (distance) C4'-P energy: -20.583 bonds (distance) P-C4' energy: -24.641 flat angles C4'-P-C4' energy: -25.865 flat angles P-C4'-P energy: -17.413 tors. eta vs tors. theta energy: -49.523 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: 1, replica: 4 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -593.678322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.678322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.784413 (E_RNA) where: Base-Base interactions energy: -433.018 where: short stacking energy: -171.615 Base-Backbone interact. energy: -0.043 local terms energy: -160.723046 where: bonds (distance) C4'-P energy: -23.576 bonds (distance) P-C4' energy: -29.738 flat angles C4'-P-C4' energy: -30.038 flat angles P-C4'-P energy: -27.737 tors. eta vs tors. theta energy: -49.634 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -593.711935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.711935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.000901 (E_RNA) where: Base-Base interactions energy: -426.290 where: short stacking energy: -163.375 Base-Backbone interact. energy: -0.000 local terms energy: -167.710050 where: bonds (distance) C4'-P energy: -33.517 bonds (distance) P-C4' energy: -28.638 flat angles C4'-P-C4' energy: -28.215 flat angles P-C4'-P energy: -28.858 tors. eta vs tors. theta energy: -48.482 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: 3, replica: 1 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -580.744221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.744221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.878553 (E_RNA) where: Base-Base interactions energy: -418.038 where: short stacking energy: -157.920 Base-Backbone interact. energy: -0.001 local terms energy: -162.840338 where: bonds (distance) C4'-P energy: -29.622 bonds (distance) P-C4' energy: -29.302 flat angles C4'-P-C4' energy: -31.567 flat angles P-C4'-P energy: -23.133 tors. eta vs tors. theta energy: -49.217 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: 2 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -573.702274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.702274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.043776 (E_RNA) where: Base-Base interactions energy: -419.883 where: short stacking energy: -160.500 Base-Backbone interact. energy: -0.044 local terms energy: -154.117075 where: bonds (distance) C4'-P energy: -27.345 bonds (distance) P-C4' energy: -24.321 flat angles C4'-P-C4' energy: -30.313 flat angles P-C4'-P energy: -21.897 tors. eta vs tors. theta energy: -50.241 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -578.985998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.985998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.190434 (E_RNA) where: Base-Base interactions energy: -426.886 where: short stacking energy: -164.449 Base-Backbone interact. energy: -0.001 local terms energy: -152.302831 where: bonds (distance) C4'-P energy: -22.597 bonds (distance) P-C4' energy: -25.489 flat angles C4'-P-C4' energy: -32.110 flat angles P-C4'-P energy: -22.698 tors. eta vs tors. theta energy: -49.408 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: 5 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -567.991691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.991691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.339383 (E_RNA) where: Base-Base interactions energy: -416.273 where: short stacking energy: -160.707 Base-Backbone interact. energy: -0.211 local terms energy: -152.274180 where: bonds (distance) C4'-P energy: -22.280 bonds (distance) P-C4' energy: -26.614 flat angles C4'-P-C4' energy: -30.480 flat angles P-C4'-P energy: -23.394 tors. eta vs tors. theta energy: -49.506 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.419 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -518.763885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.763885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.279425 (E_RNA) where: Base-Base interactions energy: -384.501 where: short stacking energy: -147.195 Base-Backbone interact. energy: 10.570 local terms energy: -145.347977 where: bonds (distance) C4'-P energy: -22.597 bonds (distance) P-C4' energy: -31.809 flat angles C4'-P-C4' energy: -26.929 flat angles P-C4'-P energy: -21.873 tors. eta vs tors. theta energy: -42.139 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: 8, replica: 6 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -534.713709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.713709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.087949 (E_RNA) where: Base-Base interactions energy: -387.424 where: short stacking energy: -149.526 Base-Backbone interact. energy: -0.000 local terms energy: -147.663375 where: bonds (distance) C4'-P energy: -25.831 bonds (distance) P-C4' energy: -25.891 flat angles C4'-P-C4' energy: -31.333 flat angles P-C4'-P energy: -19.440 tors. eta vs tors. theta energy: -45.169 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -535.298882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.298882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.538859 (E_RNA) where: Base-Base interactions energy: -408.323 where: short stacking energy: -154.969 Base-Backbone interact. energy: -0.002 local terms energy: -127.617421 where: bonds (distance) C4'-P energy: -21.149 bonds (distance) P-C4' energy: -20.128 flat angles C4'-P-C4' energy: -21.330 flat angles P-C4'-P energy: -17.586 tors. eta vs tors. theta energy: -47.424 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.403 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -531.469024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.469024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.121445 (E_RNA) where: Base-Base interactions energy: -408.374 where: short stacking energy: -149.785 Base-Backbone interact. energy: -0.298 local terms energy: -123.449170 where: bonds (distance) C4'-P energy: -14.921 bonds (distance) P-C4' energy: -23.917 flat angles C4'-P-C4' energy: -26.736 flat angles P-C4'-P energy: -10.640 tors. eta vs tors. theta energy: -47.236 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -598.271154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.271154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.311839 (E_RNA) where: Base-Base interactions energy: -434.165 where: short stacking energy: -168.432 Base-Backbone interact. energy: -0.000 local terms energy: -164.146744 where: bonds (distance) C4'-P energy: -28.993 bonds (distance) P-C4' energy: -30.723 flat angles C4'-P-C4' energy: -32.533 flat angles P-C4'-P energy: -23.276 tors. eta vs tors. theta energy: -48.622 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -590.852385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.852385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.087220 (E_RNA) where: Base-Base interactions energy: -430.626 where: short stacking energy: -167.330 Base-Backbone interact. energy: -0.001 local terms energy: -160.460365 where: bonds (distance) C4'-P energy: -25.644 bonds (distance) P-C4' energy: -28.251 flat angles C4'-P-C4' energy: -32.690 flat angles P-C4'-P energy: -24.797 tors. eta vs tors. theta energy: -49.079 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: 2 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -583.348904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.348904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.658908 (E_RNA) where: Base-Base interactions energy: -426.539 where: short stacking energy: -160.963 Base-Backbone interact. energy: -0.002 local terms energy: -157.118165 where: bonds (distance) C4'-P energy: -25.732 bonds (distance) P-C4' energy: -26.038 flat angles C4'-P-C4' energy: -31.534 flat angles P-C4'-P energy: -24.912 tors. eta vs tors. theta energy: -48.902 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -578.415916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.415916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.779365 (E_RNA) where: Base-Base interactions energy: -429.927 where: short stacking energy: -166.148 Base-Backbone interact. energy: -0.001 local terms energy: -148.851538 where: bonds (distance) C4'-P energy: -22.392 bonds (distance) P-C4' energy: -26.526 flat angles C4'-P-C4' energy: -28.756 flat angles P-C4'-P energy: -23.689 tors. eta vs tors. theta energy: -47.489 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: 5, replica: 5 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -568.959916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.959916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.343356 (E_RNA) where: Base-Base interactions energy: -414.371 where: short stacking energy: -159.567 Base-Backbone interact. energy: -0.239 local terms energy: -156.128143 where: bonds (distance) C4'-P energy: -21.743 bonds (distance) P-C4' energy: -30.323 flat angles C4'-P-C4' energy: -32.714 flat angles P-C4'-P energy: -21.303 tors. eta vs tors. theta energy: -50.046 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.395 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -569.862000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.862000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.090297 (E_RNA) where: Base-Base interactions energy: -408.814 where: short stacking energy: -159.441 Base-Backbone interact. energy: -0.008 local terms energy: -161.289145 where: bonds (distance) C4'-P energy: -23.014 bonds (distance) P-C4' energy: -30.079 flat angles C4'-P-C4' energy: -32.025 flat angles P-C4'-P energy: -24.280 tors. eta vs tors. theta energy: -51.891 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.021 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -540.213610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.213610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.549180 (E_RNA) where: Base-Base interactions energy: -395.760 where: short stacking energy: -151.554 Base-Backbone interact. energy: -0.008 local terms energy: -144.781243 where: bonds (distance) C4'-P energy: -25.527 bonds (distance) P-C4' energy: -26.391 flat angles C4'-P-C4' energy: -29.164 flat angles P-C4'-P energy: -17.222 tors. eta vs tors. theta energy: -46.478 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -523.268548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.268548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.323845 (E_RNA) where: Base-Base interactions energy: -381.284 where: short stacking energy: -135.796 Base-Backbone interact. energy: 2.968 local terms energy: -146.008108 where: bonds (distance) C4'-P energy: -21.497 bonds (distance) P-C4' energy: -30.769 flat angles C4'-P-C4' energy: -30.336 flat angles P-C4'-P energy: -21.504 tors. eta vs tors. theta energy: -41.902 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: 9, replica: 8 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -543.424543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.424543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.702320 (E_RNA) where: Base-Base interactions energy: -395.184 where: short stacking energy: -147.373 Base-Backbone interact. energy: -0.000 local terms energy: -148.665596 where: bonds (distance) C4'-P energy: -27.858 bonds (distance) P-C4' energy: -23.171 flat angles C4'-P-C4' energy: -26.496 flat angles P-C4'-P energy: -21.883 tors. eta vs tors. theta energy: -49.258 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.148 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -518.429797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.429797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.292105 (E_RNA) where: Base-Base interactions energy: -387.572 where: short stacking energy: -148.226 Base-Backbone interact. energy: -0.040 local terms energy: -132.605069 where: bonds (distance) C4'-P energy: -14.248 bonds (distance) P-C4' energy: -28.647 flat angles C4'-P-C4' energy: -27.617 flat angles P-C4'-P energy: -17.459 tors. eta vs tors. theta energy: -44.634 Dist. restrs. and SS energy: 0.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.925 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -604.617386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.617386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.689130 (E_RNA) where: Base-Base interactions energy: -434.469 where: short stacking energy: -164.692 Base-Backbone interact. energy: -0.041 local terms energy: -170.179628 where: bonds (distance) C4'-P energy: -32.942 bonds (distance) P-C4' energy: -28.943 flat angles C4'-P-C4' energy: -32.519 flat angles P-C4'-P energy: -23.448 tors. eta vs tors. theta energy: -52.328 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -599.604915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.604915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.697998 (E_RNA) where: Base-Base interactions energy: -429.956 where: short stacking energy: -169.015 Base-Backbone interact. energy: -0.001 local terms energy: -169.741693 where: bonds (distance) C4'-P energy: -25.751 bonds (distance) P-C4' energy: -27.061 flat angles C4'-P-C4' energy: -36.149 flat angles P-C4'-P energy: -28.895 tors. eta vs tors. theta energy: -51.886 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -589.946396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.946396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.470292 (E_RNA) where: Base-Base interactions energy: -422.691 where: short stacking energy: -164.758 Base-Backbone interact. energy: -0.239 local terms energy: -167.540151 where: bonds (distance) C4'-P energy: -27.350 bonds (distance) P-C4' energy: -27.730 flat angles C4'-P-C4' energy: -33.625 flat angles P-C4'-P energy: -27.039 tors. eta vs tors. theta energy: -51.796 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: 4, replica: 1 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -570.381638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.381638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.555644 (E_RNA) where: Base-Base interactions energy: -422.277 where: short stacking energy: -162.633 Base-Backbone interact. energy: -0.003 local terms energy: -148.275833 where: bonds (distance) C4'-P energy: -23.523 bonds (distance) P-C4' energy: -23.114 flat angles C4'-P-C4' energy: -32.973 flat angles P-C4'-P energy: -24.315 tors. eta vs tors. theta energy: -44.350 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -570.559227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.559227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.956812 (E_RNA) where: Base-Base interactions energy: -411.156 where: short stacking energy: -156.036 Base-Backbone interact. energy: -0.279 local terms energy: -159.521908 where: bonds (distance) C4'-P energy: -27.672 bonds (distance) P-C4' energy: -24.228 flat angles C4'-P-C4' energy: -33.406 flat angles P-C4'-P energy: -23.339 tors. eta vs tors. theta energy: -50.877 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -549.267838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.267838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.581247 (E_RNA) where: Base-Base interactions energy: -405.496 where: short stacking energy: -151.783 Base-Backbone interact. energy: -0.124 local terms energy: -143.961526 where: bonds (distance) C4'-P energy: -24.482 bonds (distance) P-C4' energy: -22.847 flat angles C4'-P-C4' energy: -24.717 flat angles P-C4'-P energy: -24.030 tors. eta vs tors. theta energy: -47.885 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: 7 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -551.150518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.150518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.523134 (E_RNA) where: Base-Base interactions energy: -409.663 where: short stacking energy: -153.175 Base-Backbone interact. energy: -0.001 local terms energy: -144.681656 where: bonds (distance) C4'-P energy: -21.627 bonds (distance) P-C4' energy: -25.414 flat angles C4'-P-C4' energy: -28.120 flat angles P-C4'-P energy: -20.646 tors. eta vs tors. theta energy: -48.874 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.823 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -539.142709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.142709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.564925 (E_RNA) where: Base-Base interactions energy: -387.255 where: short stacking energy: -143.236 Base-Backbone interact. energy: -0.000 local terms energy: -152.309657 where: bonds (distance) C4'-P energy: -28.167 bonds (distance) P-C4' energy: -23.382 flat angles C4'-P-C4' energy: -31.929 flat angles P-C4'-P energy: -22.600 tors. eta vs tors. theta energy: -46.231 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -499.993553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.993553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.857467 (E_RNA) where: Base-Base interactions energy: -381.793 where: short stacking energy: -142.179 Base-Backbone interact. energy: 2.230 local terms energy: -121.293767 where: bonds (distance) C4'-P energy: -15.582 bonds (distance) P-C4' energy: -18.386 flat angles C4'-P-C4' energy: -31.597 flat angles P-C4'-P energy: -17.045 tors. eta vs tors. theta energy: -38.683 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: 10, replica: 3 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -515.355593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.355593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.165472 (E_RNA) where: Base-Base interactions energy: -388.886 where: short stacking energy: -147.760 Base-Backbone interact. energy: -0.501 local terms energy: -126.778258 where: bonds (distance) C4'-P energy: -18.485 bonds (distance) P-C4' energy: -15.254 flat angles C4'-P-C4' energy: -31.260 flat angles P-C4'-P energy: -13.540 tors. eta vs tors. theta energy: -48.239 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: 1, replica: 2 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -597.407496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.407496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.454916 (E_RNA) where: Base-Base interactions energy: -438.939 where: short stacking energy: -168.265 Base-Backbone interact. energy: -0.002 local terms energy: -158.514100 where: bonds (distance) C4'-P energy: -27.415 bonds (distance) P-C4' energy: -26.892 flat angles C4'-P-C4' energy: -34.222 flat angles P-C4'-P energy: -20.977 tors. eta vs tors. theta energy: -49.008 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -588.721760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.721760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.951671 (E_RNA) where: Base-Base interactions energy: -431.464 where: short stacking energy: -163.520 Base-Backbone interact. energy: -0.575 local terms energy: -156.912840 where: bonds (distance) C4'-P energy: -22.261 bonds (distance) P-C4' energy: -26.966 flat angles C4'-P-C4' energy: -34.220 flat angles P-C4'-P energy: -22.901 tors. eta vs tors. theta energy: -50.565 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -582.618389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.618389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.774609 (E_RNA) where: Base-Base interactions energy: -423.718 where: short stacking energy: -165.830 Base-Backbone interact. energy: -0.211 local terms energy: -158.845529 where: bonds (distance) C4'-P energy: -30.501 bonds (distance) P-C4' energy: -22.955 flat angles C4'-P-C4' energy: -30.498 flat angles P-C4'-P energy: -26.684 tors. eta vs tors. theta energy: -48.208 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: 4 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -588.646762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.646762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.021775 (E_RNA) where: Base-Base interactions energy: -431.285 where: short stacking energy: -166.013 Base-Backbone interact. energy: -0.000 local terms energy: -157.736763 where: bonds (distance) C4'-P energy: -25.669 bonds (distance) P-C4' energy: -28.883 flat angles C4'-P-C4' energy: -31.882 flat angles P-C4'-P energy: -23.622 tors. eta vs tors. theta energy: -47.681 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -564.282700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.282700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.844538 (E_RNA) where: Base-Base interactions energy: -406.879 where: short stacking energy: -163.141 Base-Backbone interact. energy: -0.136 local terms energy: -157.829200 where: bonds (distance) C4'-P energy: -26.434 bonds (distance) P-C4' energy: -23.486 flat angles C4'-P-C4' energy: -34.348 flat angles P-C4'-P energy: -24.964 tors. eta vs tors. theta energy: -48.597 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: 216 Temperature: 1.150000 Total energy: -564.362374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.362374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.103905 (E_RNA) where: Base-Base interactions energy: -412.556 where: short stacking energy: -157.852 Base-Backbone interact. energy: -0.001 local terms energy: -152.547323 where: bonds (distance) C4'-P energy: -23.014 bonds (distance) P-C4' energy: -30.220 flat angles C4'-P-C4' energy: -31.694 flat angles P-C4'-P energy: -19.206 tors. eta vs tors. theta energy: -48.413 Dist. restrs. and SS energy: 0.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -543.358233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.358233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.128275 (E_RNA) where: Base-Base interactions energy: -394.546 where: short stacking energy: -146.483 Base-Backbone interact. energy: -0.002 local terms energy: -149.977152 where: bonds (distance) C4'-P energy: -24.792 bonds (distance) P-C4' energy: -28.665 flat angles C4'-P-C4' energy: -30.304 flat angles P-C4'-P energy: -19.848 tors. eta vs tors. theta energy: -46.369 Dist. restrs. and SS energy: 0.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.396 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -553.926005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.926005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.194945 (E_RNA) where: Base-Base interactions energy: -408.946 where: short stacking energy: -157.807 Base-Backbone interact. energy: -0.047 local terms energy: -145.202073 where: bonds (distance) C4'-P energy: -22.787 bonds (distance) P-C4' energy: -23.228 flat angles C4'-P-C4' energy: -27.085 flat angles P-C4'-P energy: -22.510 tors. eta vs tors. theta energy: -49.592 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -539.715808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.715808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.871658 (E_RNA) where: Base-Base interactions energy: -397.407 where: short stacking energy: -148.487 Base-Backbone interact. energy: -0.123 local terms energy: -142.341908 where: bonds (distance) C4'-P energy: -24.509 bonds (distance) P-C4' energy: -16.927 flat angles C4'-P-C4' energy: -28.169 flat angles P-C4'-P energy: -23.154 tors. eta vs tors. theta energy: -49.583 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -508.641434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.641434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.137661 (E_RNA) where: Base-Base interactions energy: -371.058 where: short stacking energy: -129.431 Base-Backbone interact. energy: -0.072 local terms energy: -138.006757 where: bonds (distance) C4'-P energy: -24.810 bonds (distance) P-C4' energy: -25.164 flat angles C4'-P-C4' energy: -30.337 flat angles P-C4'-P energy: -21.772 tors. eta vs tors. theta energy: -35.923 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: 1, replica: 2 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -597.681099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.681099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.755476 (E_RNA) where: Base-Base interactions energy: -435.787 where: short stacking energy: -167.715 Base-Backbone interact. energy: -0.004 local terms energy: -161.964997 where: bonds (distance) C4'-P energy: -25.319 bonds (distance) P-C4' energy: -30.914 flat angles C4'-P-C4' energy: -28.977 flat angles P-C4'-P energy: -24.808 tors. eta vs tors. theta energy: -51.946 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -595.512483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.512483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.741287 (E_RNA) where: Base-Base interactions energy: -434.124 where: short stacking energy: -166.892 Base-Backbone interact. energy: -0.001 local terms energy: -161.616760 where: bonds (distance) C4'-P energy: -26.665 bonds (distance) P-C4' energy: -27.125 flat angles C4'-P-C4' energy: -32.435 flat angles P-C4'-P energy: -24.996 tors. eta vs tors. theta energy: -50.396 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: 1 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -586.235547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.235547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.324143 (E_RNA) where: Base-Base interactions energy: -423.948 where: short stacking energy: -158.058 Base-Backbone interact. energy: -0.000 local terms energy: -162.375777 where: bonds (distance) C4'-P energy: -27.974 bonds (distance) P-C4' energy: -26.142 flat angles C4'-P-C4' energy: -33.132 flat angles P-C4'-P energy: -23.795 tors. eta vs tors. theta energy: -51.333 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -579.968715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.968715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.122849 (E_RNA) where: Base-Base interactions energy: -427.511 where: short stacking energy: -161.226 Base-Backbone interact. energy: -0.002 local terms energy: -152.610085 where: bonds (distance) C4'-P energy: -23.126 bonds (distance) P-C4' energy: -31.009 flat angles C4'-P-C4' energy: -25.164 flat angles P-C4'-P energy: -22.390 tors. eta vs tors. theta energy: -50.921 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -557.541085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.541085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.046425 (E_RNA) where: Base-Base interactions energy: -410.968 where: short stacking energy: -155.120 Base-Backbone interact. energy: -0.072 local terms energy: -147.052388 where: bonds (distance) C4'-P energy: -26.471 bonds (distance) P-C4' energy: -16.976 flat angles C4'-P-C4' energy: -32.770 flat angles P-C4'-P energy: -19.386 tors. eta vs tors. theta energy: -51.449 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.046 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -561.984031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.984031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.341542 (E_RNA) where: Base-Base interactions energy: -416.492 where: short stacking energy: -155.973 Base-Backbone interact. energy: -0.010 local terms energy: -145.839630 where: bonds (distance) C4'-P energy: -20.770 bonds (distance) P-C4' energy: -28.276 flat angles C4'-P-C4' energy: -26.923 flat angles P-C4'-P energy: -20.191 tors. eta vs tors. theta energy: -49.679 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: 8 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -557.811660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.811660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.048596 (E_RNA) where: Base-Base interactions energy: -402.007 where: short stacking energy: -151.969 Base-Backbone interact. energy: -0.002 local terms energy: -156.039020 where: bonds (distance) C4'-P energy: -27.860 bonds (distance) P-C4' energy: -28.521 flat angles C4'-P-C4' energy: -31.661 flat angles P-C4'-P energy: -21.711 tors. eta vs tors. theta energy: -46.286 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -555.313764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.313764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.754375 (E_RNA) where: Base-Base interactions energy: -406.849 where: short stacking energy: -158.158 Base-Backbone interact. energy: -0.331 local terms energy: -150.220286 where: bonds (distance) C4'-P energy: -28.251 bonds (distance) P-C4' energy: -26.726 flat angles C4'-P-C4' energy: -29.426 flat angles P-C4'-P energy: -19.235 tors. eta vs tors. theta energy: -46.582 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.646 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -538.969932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.969932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.114379 (E_RNA) where: Base-Base interactions energy: -408.468 where: short stacking energy: -148.590 Base-Backbone interact. energy: -0.005 local terms energy: -130.641222 where: bonds (distance) C4'-P energy: -25.178 bonds (distance) P-C4' energy: -23.050 flat angles C4'-P-C4' energy: -18.594 flat angles P-C4'-P energy: -18.561 tors. eta vs tors. theta energy: -45.258 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -479.550495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.550495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.432051 (E_RNA) where: Base-Base interactions energy: -356.688 where: short stacking energy: -131.976 Base-Backbone interact. energy: -0.347 local terms energy: -124.396854 where: bonds (distance) C4'-P energy: -21.849 bonds (distance) P-C4' energy: -26.487 flat angles C4'-P-C4' energy: -27.708 flat angles P-C4'-P energy: -11.780 tors. eta vs tors. theta energy: -36.573 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: 1, replica: 10 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -601.507395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.507395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.824724 (E_RNA) where: Base-Base interactions energy: -435.893 where: short stacking energy: -170.314 Base-Backbone interact. energy: -0.241 local terms energy: -165.691073 where: bonds (distance) C4'-P energy: -27.223 bonds (distance) P-C4' energy: -27.948 flat angles C4'-P-C4' energy: -35.641 flat angles P-C4'-P energy: -25.500 tors. eta vs tors. theta energy: -49.379 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -601.315483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.315483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.563529 (E_RNA) where: Base-Base interactions energy: -429.473 where: short stacking energy: -167.692 Base-Backbone interact. energy: -0.412 local terms energy: -171.678755 where: bonds (distance) C4'-P energy: -30.436 bonds (distance) P-C4' energy: -26.839 flat angles C4'-P-C4' energy: -36.021 flat angles P-C4'-P energy: -27.219 tors. eta vs tors. theta energy: -51.163 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -585.339128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.339128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.644784 (E_RNA) where: Base-Base interactions energy: -424.351 where: short stacking energy: -166.754 Base-Backbone interact. energy: -0.009 local terms energy: -161.285516 where: bonds (distance) C4'-P energy: -30.134 bonds (distance) P-C4' energy: -25.461 flat angles C4'-P-C4' energy: -32.928 flat angles P-C4'-P energy: -23.807 tors. eta vs tors. theta energy: -48.956 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -573.602173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.602173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.773216 (E_RNA) where: Base-Base interactions energy: -419.742 where: short stacking energy: -156.922 Base-Backbone interact. energy: -0.005 local terms energy: -154.026361 where: bonds (distance) C4'-P energy: -25.629 bonds (distance) P-C4' energy: -25.045 flat angles C4'-P-C4' energy: -29.768 flat angles P-C4'-P energy: -23.120 tors. eta vs tors. theta energy: -50.464 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: 5 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -560.680472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.680472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.923222 (E_RNA) where: Base-Base interactions energy: -410.653 where: short stacking energy: -147.195 Base-Backbone interact. energy: -0.576 local terms energy: -151.326110 where: bonds (distance) C4'-P energy: -29.004 bonds (distance) P-C4' energy: -23.220 flat angles C4'-P-C4' energy: -27.467 flat angles P-C4'-P energy: -22.771 tors. eta vs tors. theta energy: -48.865 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.632 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -573.749369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.749369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.093170 (E_RNA) where: Base-Base interactions energy: -418.604 where: short stacking energy: -157.997 Base-Backbone interact. energy: -0.001 local terms energy: -155.488146 where: bonds (distance) C4'-P energy: -21.428 bonds (distance) P-C4' energy: -31.808 flat angles C4'-P-C4' energy: -27.516 flat angles P-C4'-P energy: -26.946 tors. eta vs tors. theta energy: -47.790 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -553.857653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.857653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.516584 (E_RNA) where: Base-Base interactions energy: -411.770 where: short stacking energy: -156.493 Base-Backbone interact. energy: -0.082 local terms energy: -143.596563 where: bonds (distance) C4'-P energy: -20.551 bonds (distance) P-C4' energy: -24.333 flat angles C4'-P-C4' energy: -30.931 flat angles P-C4'-P energy: -20.304 tors. eta vs tors. theta energy: -47.478 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.931 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -544.786561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.786561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.498542 (E_RNA) where: Base-Base interactions energy: -405.392 where: short stacking energy: -155.884 Base-Backbone interact. energy: -0.002 local terms energy: -140.104283 where: bonds (distance) C4'-P energy: -21.117 bonds (distance) P-C4' energy: -27.192 flat angles C4'-P-C4' energy: -29.447 flat angles P-C4'-P energy: -15.395 tors. eta vs tors. theta energy: -46.954 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -494.531255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.531255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.446416 (E_RNA) where: Base-Base interactions energy: -348.912 where: short stacking energy: -128.590 Base-Backbone interact. energy: 0.200 local terms energy: -147.734682 where: bonds (distance) C4'-P energy: -23.509 bonds (distance) P-C4' energy: -26.376 flat angles C4'-P-C4' energy: -33.376 flat angles P-C4'-P energy: -23.612 tors. eta vs tors. theta energy: -40.862 Dist. restrs. and SS energy: 1.915 (S_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: 218 Temperature: 1.350000 Total energy: -533.362917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.362917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.260265 (E_RNA) where: Base-Base interactions energy: -401.604 where: short stacking energy: -151.880 Base-Backbone interact. energy: -0.043 local terms energy: -132.613237 where: bonds (distance) C4'-P energy: -23.163 bonds (distance) P-C4' energy: -23.694 flat angles C4'-P-C4' energy: -26.802 flat angles P-C4'-P energy: -13.037 tors. eta vs tors. theta energy: -45.918 Dist. restrs. and SS energy: 0.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -599.815188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.815188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.192547 (E_RNA) where: Base-Base interactions energy: -433.425 where: short stacking energy: -168.013 Base-Backbone interact. energy: -0.079 local terms energy: -166.688677 where: bonds (distance) C4'-P energy: -25.584 bonds (distance) P-C4' energy: -33.322 flat angles C4'-P-C4' energy: -33.465 flat angles P-C4'-P energy: -24.383 tors. eta vs tors. theta energy: -49.933 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -587.422616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.422616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.589252 (E_RNA) where: Base-Base interactions energy: -426.082 where: short stacking energy: -159.475 Base-Backbone interact. energy: -0.011 local terms energy: -161.496841 where: bonds (distance) C4'-P energy: -28.380 bonds (distance) P-C4' energy: -25.717 flat angles C4'-P-C4' energy: -31.908 flat angles P-C4'-P energy: -25.116 tors. eta vs tors. theta energy: -50.376 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -586.920612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.920612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.023214 (E_RNA) where: Base-Base interactions energy: -422.270 where: short stacking energy: -159.504 Base-Backbone interact. energy: -0.006 local terms energy: -164.747730 where: bonds (distance) C4'-P energy: -26.370 bonds (distance) P-C4' energy: -30.707 flat angles C4'-P-C4' energy: -33.846 flat angles P-C4'-P energy: -22.865 tors. eta vs tors. theta energy: -50.960 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: 5 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -564.208915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.208915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.439633 (E_RNA) where: Base-Base interactions energy: -410.653 where: short stacking energy: -158.164 Base-Backbone interact. energy: -0.772 local terms energy: -154.959691 where: bonds (distance) C4'-P energy: -29.759 bonds (distance) P-C4' energy: -22.766 flat angles C4'-P-C4' energy: -32.136 flat angles P-C4'-P energy: -21.291 tors. eta vs tors. theta energy: -49.008 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.945 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -562.558392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.558392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.823596 (E_RNA) where: Base-Base interactions energy: -410.759 where: short stacking energy: -158.264 Base-Backbone interact. energy: -0.620 local terms energy: -151.444098 where: bonds (distance) C4'-P energy: -20.336 bonds (distance) P-C4' energy: -27.652 flat angles C4'-P-C4' energy: -30.822 flat angles P-C4'-P energy: -24.545 tors. eta vs tors. theta energy: -48.090 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -575.434923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.434923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.515645 (E_RNA) where: Base-Base interactions energy: -424.280 where: short stacking energy: -158.301 Base-Backbone interact. energy: -0.280 local terms energy: -150.955959 where: bonds (distance) C4'-P energy: -22.782 bonds (distance) P-C4' energy: -25.834 flat angles C4'-P-C4' energy: -29.567 flat angles P-C4'-P energy: -23.794 tors. eta vs tors. theta energy: -48.980 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -559.754510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.754510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.158430 (E_RNA) where: Base-Base interactions energy: -414.068 where: short stacking energy: -156.651 Base-Backbone interact. energy: -0.000 local terms energy: -148.206661 where: bonds (distance) C4'-P energy: -24.497 bonds (distance) P-C4' energy: -19.434 flat angles C4'-P-C4' energy: -32.611 flat angles P-C4'-P energy: -23.079 tors. eta vs tors. theta energy: -48.585 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.117 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -492.420519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.420519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.108550 (E_RNA) where: Base-Base interactions energy: -364.391 where: short stacking energy: -131.247 Base-Backbone interact. energy: 0.453 local terms energy: -133.170818 where: bonds (distance) C4'-P energy: -26.020 bonds (distance) P-C4' energy: -21.661 flat angles C4'-P-C4' energy: -26.221 flat angles P-C4'-P energy: -20.922 tors. eta vs tors. theta energy: -38.347 Dist. restrs. and SS energy: 4.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -543.595704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.595704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.941459 (E_RNA) where: Base-Base interactions energy: -404.860 where: short stacking energy: -150.517 Base-Backbone interact. energy: -0.005 local terms energy: -139.075541 where: bonds (distance) C4'-P energy: -20.050 bonds (distance) P-C4' energy: -24.970 flat angles C4'-P-C4' energy: -24.961 flat angles P-C4'-P energy: -22.380 tors. eta vs tors. theta energy: -46.714 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -532.901460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.901460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.131060 (E_RNA) where: Base-Base interactions energy: -402.677 where: short stacking energy: -151.385 Base-Backbone interact. energy: -0.009 local terms energy: -130.444604 where: bonds (distance) C4'-P energy: -16.585 bonds (distance) P-C4' energy: -25.691 flat angles C4'-P-C4' energy: -29.489 flat angles P-C4'-P energy: -11.887 tors. eta vs tors. theta energy: -46.793 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -601.574715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.574715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.676054 (E_RNA) where: Base-Base interactions energy: -434.986 where: short stacking energy: -164.830 Base-Backbone interact. energy: -0.001 local terms energy: -166.689968 where: bonds (distance) C4'-P energy: -32.560 bonds (distance) P-C4' energy: -28.047 flat angles C4'-P-C4' energy: -28.996 flat angles P-C4'-P energy: -27.320 tors. eta vs tors. theta energy: -49.767 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -597.280898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.280898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.450563 (E_RNA) where: Base-Base interactions energy: -431.736 where: short stacking energy: -166.124 Base-Backbone interact. energy: -0.002 local terms energy: -165.712181 where: bonds (distance) C4'-P energy: -31.281 bonds (distance) P-C4' energy: -24.808 flat angles C4'-P-C4' energy: -34.369 flat angles P-C4'-P energy: -25.424 tors. eta vs tors. theta energy: -49.831 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: 220 Temperature: 1.000000 Total energy: -594.739935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.739935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.858639 (E_RNA) where: Base-Base interactions energy: -424.125 where: short stacking energy: -162.632 Base-Backbone interact. energy: -0.002 local terms energy: -170.731733 where: bonds (distance) C4'-P energy: -27.565 bonds (distance) P-C4' energy: -32.882 flat angles C4'-P-C4' energy: -33.961 flat angles P-C4'-P energy: -26.289 tors. eta vs tors. theta energy: -50.034 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -568.684153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.684153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.275363 (E_RNA) where: Base-Base interactions energy: -418.133 where: short stacking energy: -164.600 Base-Backbone interact. energy: -0.293 local terms energy: -151.648329 where: bonds (distance) C4'-P energy: -24.568 bonds (distance) P-C4' energy: -28.591 flat angles C4'-P-C4' energy: -32.137 flat angles P-C4'-P energy: -19.538 tors. eta vs tors. theta energy: -46.815 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.798 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -572.389764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.389764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.762453 (E_RNA) where: Base-Base interactions energy: -417.545 where: short stacking energy: -161.120 Base-Backbone interact. energy: -0.000 local terms energy: -155.216759 where: bonds (distance) C4'-P energy: -24.124 bonds (distance) P-C4' energy: -27.451 flat angles C4'-P-C4' energy: -31.085 flat angles P-C4'-P energy: -23.899 tors. eta vs tors. theta energy: -48.657 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: 1 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -550.278617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.278617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.702689 (E_RNA) where: Base-Base interactions energy: -412.932 where: short stacking energy: -158.976 Base-Backbone interact. energy: 0.106 local terms energy: -137.876644 where: bonds (distance) C4'-P energy: -18.038 bonds (distance) P-C4' energy: -25.739 flat angles C4'-P-C4' energy: -32.110 flat angles P-C4'-P energy: -13.080 tors. eta vs tors. theta energy: -48.910 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: 6 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -551.588043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.588043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.985185 (E_RNA) where: Base-Base interactions energy: -406.453 where: short stacking energy: -153.510 Base-Backbone interact. energy: -0.123 local terms energy: -145.409269 where: bonds (distance) C4'-P energy: -22.748 bonds (distance) P-C4' energy: -22.397 flat angles C4'-P-C4' energy: -27.313 flat angles P-C4'-P energy: -22.638 tors. eta vs tors. theta energy: -50.313 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: 220 Temperature: 1.250000 Total energy: -492.835530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.835530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.557541 (E_RNA) where: Base-Base interactions energy: -371.405 where: short stacking energy: -141.521 Base-Backbone interact. energy: -0.919 local terms energy: -124.233494 where: bonds (distance) C4'-P energy: -20.858 bonds (distance) P-C4' energy: -21.628 flat angles C4'-P-C4' energy: -27.741 flat angles P-C4'-P energy: -15.840 tors. eta vs tors. theta energy: -38.166 Dist. restrs. and SS energy: 3.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -523.209153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.209153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.439244 (E_RNA) where: Base-Base interactions energy: -396.325 where: short stacking energy: -147.870 Base-Backbone interact. energy: -0.012 local terms energy: -127.102307 where: bonds (distance) C4'-P energy: -22.367 bonds (distance) P-C4' energy: -19.604 flat angles C4'-P-C4' energy: -24.676 flat angles P-C4'-P energy: -15.755 tors. eta vs tors. theta energy: -44.700 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: 10, replica: 8 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -516.011482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.011482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.309593 (E_RNA) where: Base-Base interactions energy: -393.003 where: short stacking energy: -141.254 Base-Backbone interact. energy: -0.002 local terms energy: -123.305321 where: bonds (distance) C4'-P energy: -19.412 bonds (distance) P-C4' energy: -10.329 flat angles C4'-P-C4' energy: -27.354 flat angles P-C4'-P energy: -18.889 tors. eta vs tors. theta energy: -47.322 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -598.196967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.196967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.340032 (E_RNA) where: Base-Base interactions energy: -435.605 where: short stacking energy: -169.080 Base-Backbone interact. energy: -0.001 local terms energy: -162.734100 where: bonds (distance) C4'-P energy: -27.142 bonds (distance) P-C4' energy: -27.422 flat angles C4'-P-C4' energy: -31.856 flat angles P-C4'-P energy: -24.521 tors. eta vs tors. theta energy: -51.792 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -590.592456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.592456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.777862 (E_RNA) where: Base-Base interactions energy: -429.758 where: short stacking energy: -160.071 Base-Backbone interact. energy: 2.380 local terms energy: -163.399627 where: bonds (distance) C4'-P energy: -26.362 bonds (distance) P-C4' energy: -29.691 flat angles C4'-P-C4' energy: -33.113 flat angles P-C4'-P energy: -23.384 tors. eta vs tors. theta energy: -50.850 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: 4 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -585.616762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.616762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.696633 (E_RNA) where: Base-Base interactions energy: -422.191 where: short stacking energy: -159.502 Base-Backbone interact. energy: -0.000 local terms energy: -163.505097 where: bonds (distance) C4'-P energy: -27.754 bonds (distance) P-C4' energy: -29.342 flat angles C4'-P-C4' energy: -33.101 flat angles P-C4'-P energy: -24.214 tors. eta vs tors. theta energy: -49.094 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -569.053123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.053123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.526971 (E_RNA) where: Base-Base interactions energy: -424.547 where: short stacking energy: -163.752 Base-Backbone interact. energy: -0.005 local terms energy: -144.975641 where: bonds (distance) C4'-P energy: -20.924 bonds (distance) P-C4' energy: -25.267 flat angles C4'-P-C4' energy: -27.950 flat angles P-C4'-P energy: -22.631 tors. eta vs tors. theta energy: -48.204 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -558.049267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.049267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.000086 (E_RNA) where: Base-Base interactions energy: -402.816 where: short stacking energy: -158.421 Base-Backbone interact. energy: -0.005 local terms energy: -159.179298 where: bonds (distance) C4'-P energy: -26.736 bonds (distance) P-C4' energy: -25.746 flat angles C4'-P-C4' energy: -33.436 flat angles P-C4'-P energy: -25.511 tors. eta vs tors. theta energy: -47.751 Dist. restrs. and SS energy: 3.951 (S_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: 221 Temperature: 1.150000 Total energy: -572.043692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.043692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.259664 (E_RNA) where: Base-Base interactions energy: -419.302 where: short stacking energy: -158.239 Base-Backbone interact. energy: -0.000 local terms energy: -152.957568 where: bonds (distance) C4'-P energy: -22.041 bonds (distance) P-C4' energy: -27.833 flat angles C4'-P-C4' energy: -30.419 flat angles P-C4'-P energy: -24.522 tors. eta vs tors. theta energy: -48.142 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -545.354316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.354316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.838790 (E_RNA) where: Base-Base interactions energy: -395.672 where: short stacking energy: -147.964 Base-Backbone interact. energy: -0.042 local terms energy: -150.124898 where: bonds (distance) C4'-P energy: -23.511 bonds (distance) P-C4' energy: -26.244 flat angles C4'-P-C4' energy: -29.457 flat angles P-C4'-P energy: -23.328 tors. eta vs tors. theta energy: -47.584 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -532.058848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.058848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.538482 (E_RNA) where: Base-Base interactions energy: -398.704 where: short stacking energy: -156.757 Base-Backbone interact. energy: -0.006 local terms energy: -133.828720 where: bonds (distance) C4'-P energy: -21.531 bonds (distance) P-C4' energy: -13.056 flat angles C4'-P-C4' energy: -28.059 flat angles P-C4'-P energy: -21.287 tors. eta vs tors. theta energy: -49.896 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -485.376632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.376632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.119165 (E_RNA) where: Base-Base interactions energy: -362.553 where: short stacking energy: -128.442 Base-Backbone interact. energy: -0.750 local terms energy: -124.815974 where: bonds (distance) C4'-P energy: -10.047 bonds (distance) P-C4' energy: -30.174 flat angles C4'-P-C4' energy: -26.588 flat angles P-C4'-P energy: -19.723 tors. eta vs tors. theta energy: -38.285 Dist. restrs. and SS energy: 2.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -509.136947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.136947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.598873 (E_RNA) where: Base-Base interactions energy: -396.706 where: short stacking energy: -152.130 Base-Backbone interact. energy: -0.006 local terms energy: -112.887610 where: bonds (distance) C4'-P energy: -14.519 bonds (distance) P-C4' energy: -15.981 flat angles C4'-P-C4' energy: -23.794 flat angles P-C4'-P energy: -13.302 tors. eta vs tors. theta energy: -45.292 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -598.839878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.839878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.108802 (E_RNA) where: Base-Base interactions energy: -428.883 where: short stacking energy: -162.648 Base-Backbone interact. energy: -0.002 local terms energy: -170.223525 where: bonds (distance) C4'-P energy: -29.866 bonds (distance) P-C4' energy: -30.199 flat angles C4'-P-C4' energy: -33.725 flat angles P-C4'-P energy: -25.254 tors. eta vs tors. theta energy: -51.179 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -593.570235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.570235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.075858 (E_RNA) where: Base-Base interactions energy: -425.896 where: short stacking energy: -162.290 Base-Backbone interact. energy: -0.001 local terms energy: -168.178530 where: bonds (distance) C4'-P energy: -29.141 bonds (distance) P-C4' energy: -30.264 flat angles C4'-P-C4' energy: -31.815 flat angles P-C4'-P energy: -24.460 tors. eta vs tors. theta energy: -52.498 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -581.749656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.749656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.066146 (E_RNA) where: Base-Base interactions energy: -420.366 where: short stacking energy: -158.353 Base-Backbone interact. energy: -0.001 local terms energy: -161.698662 where: bonds (distance) C4'-P energy: -25.582 bonds (distance) P-C4' energy: -27.584 flat angles C4'-P-C4' energy: -30.322 flat angles P-C4'-P energy: -26.903 tors. eta vs tors. theta energy: -51.307 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -579.953997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.953997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.059287 (E_RNA) where: Base-Base interactions energy: -419.882 where: short stacking energy: -158.059 Base-Backbone interact. energy: -0.002 local terms energy: -160.175265 where: bonds (distance) C4'-P energy: -25.432 bonds (distance) P-C4' energy: -28.580 flat angles C4'-P-C4' energy: -32.991 flat angles P-C4'-P energy: -23.624 tors. eta vs tors. theta energy: -49.548 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -570.149809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.149809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.290892 (E_RNA) where: Base-Base interactions energy: -421.388 where: short stacking energy: -160.318 Base-Backbone interact. energy: -0.001 local terms energy: -148.901284 where: bonds (distance) C4'-P energy: -27.349 bonds (distance) P-C4' energy: -24.599 flat angles C4'-P-C4' energy: -27.275 flat angles P-C4'-P energy: -20.112 tors. eta vs tors. theta energy: -49.567 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -566.380690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.380690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.695204 (E_RNA) where: Base-Base interactions energy: -418.969 where: short stacking energy: -155.496 Base-Backbone interact. energy: -0.175 local terms energy: -147.551131 where: bonds (distance) C4'-P energy: -20.588 bonds (distance) P-C4' energy: -29.077 flat angles C4'-P-C4' energy: -28.276 flat angles P-C4'-P energy: -20.425 tors. eta vs tors. theta energy: -49.186 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -542.200016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.200016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.417588 (E_RNA) where: Base-Base interactions energy: -398.546 where: short stacking energy: -148.839 Base-Backbone interact. energy: -0.004 local terms energy: -143.867629 where: bonds (distance) C4'-P energy: -20.760 bonds (distance) P-C4' energy: -27.528 flat angles C4'-P-C4' energy: -27.392 flat angles P-C4'-P energy: -19.399 tors. eta vs tors. theta energy: -48.789 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -538.085466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.085466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.317550 (E_RNA) where: Base-Base interactions energy: -404.767 where: short stacking energy: -151.381 Base-Backbone interact. energy: -0.239 local terms energy: -133.311157 where: bonds (distance) C4'-P energy: -19.742 bonds (distance) P-C4' energy: -14.762 flat angles C4'-P-C4' energy: -29.524 flat angles P-C4'-P energy: -20.470 tors. eta vs tors. theta energy: -48.813 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: 8 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -543.137231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.137231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.849040 (E_RNA) where: Base-Base interactions energy: -405.556 where: short stacking energy: -157.001 Base-Backbone interact. energy: -0.635 local terms energy: -137.658704 where: bonds (distance) C4'-P energy: -18.571 bonds (distance) P-C4' energy: -22.684 flat angles C4'-P-C4' energy: -29.893 flat angles P-C4'-P energy: -21.747 tors. eta vs tors. theta energy: -44.764 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -469.189054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.189054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.690624 (E_RNA) where: Base-Base interactions energy: -349.677 where: short stacking energy: -129.501 Base-Backbone interact. energy: 1.056 local terms energy: -123.069916 where: bonds (distance) C4'-P energy: -20.862 bonds (distance) P-C4' energy: -29.231 flat angles C4'-P-C4' energy: -24.731 flat angles P-C4'-P energy: -11.828 tors. eta vs tors. theta energy: -36.417 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: 1, replica: 2 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -598.446070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.446070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.684116 (E_RNA) where: Base-Base interactions energy: -431.340 where: short stacking energy: -162.679 Base-Backbone interact. energy: -0.002 local terms energy: -167.341263 where: bonds (distance) C4'-P energy: -27.510 bonds (distance) P-C4' energy: -31.867 flat angles C4'-P-C4' energy: -33.855 flat angles P-C4'-P energy: -23.463 tors. eta vs tors. theta energy: -50.647 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -587.386574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.386574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.570643 (E_RNA) where: Base-Base interactions energy: -433.751 where: short stacking energy: -168.566 Base-Backbone interact. energy: -0.003 local terms energy: -153.816788 where: bonds (distance) C4'-P energy: -19.298 bonds (distance) P-C4' energy: -28.730 flat angles C4'-P-C4' energy: -32.094 flat angles P-C4'-P energy: -24.565 tors. eta vs tors. theta energy: -49.130 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -588.439441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.439441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.677693 (E_RNA) where: Base-Base interactions energy: -422.510 where: short stacking energy: -156.678 Base-Backbone interact. energy: -0.001 local terms energy: -166.166334 where: bonds (distance) C4'-P energy: -22.939 bonds (distance) P-C4' energy: -30.839 flat angles C4'-P-C4' energy: -35.436 flat angles P-C4'-P energy: -25.351 tors. eta vs tors. theta energy: -51.601 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -573.120019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.120019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.275286 (E_RNA) where: Base-Base interactions energy: -416.072 where: short stacking energy: -155.789 Base-Backbone interact. energy: -0.001 local terms energy: -157.201711 where: bonds (distance) C4'-P energy: -25.656 bonds (distance) P-C4' energy: -28.704 flat angles C4'-P-C4' energy: -26.174 flat angles P-C4'-P energy: -27.823 tors. eta vs tors. theta energy: -48.844 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -568.992866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.992866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.441043 (E_RNA) where: Base-Base interactions energy: -417.203 where: short stacking energy: -161.461 Base-Backbone interact. energy: -0.001 local terms energy: -152.237402 where: bonds (distance) C4'-P energy: -28.225 bonds (distance) P-C4' energy: -25.892 flat angles C4'-P-C4' energy: -27.875 flat angles P-C4'-P energy: -20.209 tors. eta vs tors. theta energy: -50.037 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -560.573967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.573967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.847560 (E_RNA) where: Base-Base interactions energy: -412.960 where: short stacking energy: -160.560 Base-Backbone interact. energy: -0.005 local terms energy: -147.883129 where: bonds (distance) C4'-P energy: -24.986 bonds (distance) P-C4' energy: -25.753 flat angles C4'-P-C4' energy: -29.195 flat angles P-C4'-P energy: -19.302 tors. eta vs tors. theta energy: -48.646 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: 5 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -562.047049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.047049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.556723 (E_RNA) where: Base-Base interactions energy: -414.676 where: short stacking energy: -160.909 Base-Backbone interact. energy: -0.001 local terms energy: -147.880578 where: bonds (distance) C4'-P energy: -26.583 bonds (distance) P-C4' energy: -22.340 flat angles C4'-P-C4' energy: -30.447 flat angles P-C4'-P energy: -18.295 tors. eta vs tors. theta energy: -50.215 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: 8 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -549.049552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.049552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.550129 (E_RNA) where: Base-Base interactions energy: -400.284 where: short stacking energy: -154.401 Base-Backbone interact. energy: -0.173 local terms energy: -149.092477 where: bonds (distance) C4'-P energy: -20.276 bonds (distance) P-C4' energy: -31.039 flat angles C4'-P-C4' energy: -26.649 flat angles P-C4'-P energy: -21.187 tors. eta vs tors. theta energy: -49.942 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: 9, replica: 3 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -535.800692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.800692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.300959 (E_RNA) where: Base-Base interactions energy: -396.600 where: short stacking energy: -148.049 Base-Backbone interact. energy: -0.055 local terms energy: -139.645792 where: bonds (distance) C4'-P energy: -17.678 bonds (distance) P-C4' energy: -24.718 flat angles C4'-P-C4' energy: -30.433 flat angles P-C4'-P energy: -17.114 tors. eta vs tors. theta energy: -49.702 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: 10, replica: 9 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -472.470927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.470927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.724116 (E_RNA) where: Base-Base interactions energy: -351.335 where: short stacking energy: -122.910 Base-Backbone interact. energy: 2.810 local terms energy: -132.199122 where: bonds (distance) C4'-P energy: -11.685 bonds (distance) P-C4' energy: -31.141 flat angles C4'-P-C4' energy: -29.563 flat angles P-C4'-P energy: -21.321 tors. eta vs tors. theta energy: -38.489 Dist. restrs. and SS energy: 8.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -601.406081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.406081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.501921 (E_RNA) where: Base-Base interactions energy: -433.135 where: short stacking energy: -168.519 Base-Backbone interact. energy: -0.004 local terms energy: -168.362839 where: bonds (distance) C4'-P energy: -27.890 bonds (distance) P-C4' energy: -28.097 flat angles C4'-P-C4' energy: -33.511 flat angles P-C4'-P energy: -26.613 tors. eta vs tors. theta energy: -52.252 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -594.766404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.766404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.929525 (E_RNA) where: Base-Base interactions energy: -428.233 where: short stacking energy: -161.977 Base-Backbone interact. energy: -0.002 local terms energy: -166.693821 where: bonds (distance) C4'-P energy: -29.185 bonds (distance) P-C4' energy: -31.540 flat angles C4'-P-C4' energy: -32.894 flat angles P-C4'-P energy: -23.785 tors. eta vs tors. theta energy: -49.290 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -585.901801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.901801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.217622 (E_RNA) where: Base-Base interactions energy: -427.882 where: short stacking energy: -162.195 Base-Backbone interact. energy: -0.004 local terms energy: -158.330864 where: bonds (distance) C4'-P energy: -26.462 bonds (distance) P-C4' energy: -30.900 flat angles C4'-P-C4' energy: -26.651 flat angles P-C4'-P energy: -24.461 tors. eta vs tors. theta energy: -49.856 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -579.337702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.337702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.688571 (E_RNA) where: Base-Base interactions energy: -418.038 where: short stacking energy: -157.853 Base-Backbone interact. energy: -0.003 local terms energy: -161.647657 where: bonds (distance) C4'-P energy: -29.152 bonds (distance) P-C4' energy: -29.178 flat angles C4'-P-C4' energy: -29.328 flat angles P-C4'-P energy: -23.937 tors. eta vs tors. theta energy: -50.053 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -566.575031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.575031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.720838 (E_RNA) where: Base-Base interactions energy: -418.800 where: short stacking energy: -158.864 Base-Backbone interact. energy: -0.001 local terms energy: -147.919722 where: bonds (distance) C4'-P energy: -26.186 bonds (distance) P-C4' energy: -25.040 flat angles C4'-P-C4' energy: -32.021 flat angles P-C4'-P energy: -16.909 tors. eta vs tors. theta energy: -47.763 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -563.997157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.997157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.087300 (E_RNA) where: Base-Base interactions energy: -424.363 where: short stacking energy: -160.905 Base-Backbone interact. energy: -0.016 local terms energy: -140.073927 where: bonds (distance) C4'-P energy: -13.515 bonds (distance) P-C4' energy: -29.136 flat angles C4'-P-C4' energy: -25.109 flat angles P-C4'-P energy: -23.378 tors. eta vs tors. theta energy: -48.936 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.366 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -545.494836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.494836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.995672 (E_RNA) where: Base-Base interactions energy: -408.300 where: short stacking energy: -150.078 Base-Backbone interact. energy: 1.303 local terms energy: -139.955442 where: bonds (distance) C4'-P energy: -15.474 bonds (distance) P-C4' energy: -28.920 flat angles C4'-P-C4' energy: -30.546 flat angles P-C4'-P energy: -17.638 tors. eta vs tors. theta energy: -47.377 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.957 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -562.362820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.362820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.387484 (E_RNA) where: Base-Base interactions energy: -415.556 where: short stacking energy: -154.684 Base-Backbone interact. energy: 1.639 local terms energy: -148.470418 where: bonds (distance) C4'-P energy: -22.162 bonds (distance) P-C4' energy: -26.292 flat angles C4'-P-C4' energy: -31.484 flat angles P-C4'-P energy: -18.693 tors. eta vs tors. theta energy: -49.839 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -545.501497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.501497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.953539 (E_RNA) where: Base-Base interactions energy: -407.437 where: short stacking energy: -150.020 Base-Backbone interact. energy: -0.240 local terms energy: -138.276499 where: bonds (distance) C4'-P energy: -23.378 bonds (distance) P-C4' energy: -24.119 flat angles C4'-P-C4' energy: -31.047 flat angles P-C4'-P energy: -13.562 tors. eta vs tors. theta energy: -46.170 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: 9 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -476.105139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.105139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.101268 (E_RNA) where: Base-Base interactions energy: -348.402 where: short stacking energy: -126.895 Base-Backbone interact. energy: -1.179 local terms energy: -129.520771 where: bonds (distance) C4'-P energy: -22.357 bonds (distance) P-C4' energy: -23.738 flat angles C4'-P-C4' energy: -29.773 flat angles P-C4'-P energy: -15.343 tors. eta vs tors. theta energy: -38.309 Dist. restrs. and SS energy: 2.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -597.307128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.307128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.326020 (E_RNA) where: Base-Base interactions energy: -433.811 where: short stacking energy: -165.634 Base-Backbone interact. energy: -0.001 local terms energy: -163.514478 where: bonds (distance) C4'-P energy: -24.485 bonds (distance) P-C4' energy: -26.669 flat angles C4'-P-C4' energy: -32.316 flat angles P-C4'-P energy: -29.570 tors. eta vs tors. theta energy: -50.474 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -583.833077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.833077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.914922 (E_RNA) where: Base-Base interactions energy: -428.892 where: short stacking energy: -161.723 Base-Backbone interact. energy: -0.000 local terms energy: -155.022282 where: bonds (distance) C4'-P energy: -24.924 bonds (distance) P-C4' energy: -24.581 flat angles C4'-P-C4' energy: -30.667 flat angles P-C4'-P energy: -24.989 tors. eta vs tors. theta energy: -49.861 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: 4 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -581.333385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.333385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.532062 (E_RNA) where: Base-Base interactions energy: -423.912 where: short stacking energy: -159.153 Base-Backbone interact. energy: -0.001 local terms energy: -157.639594 where: bonds (distance) C4'-P energy: -26.867 bonds (distance) P-C4' energy: -29.192 flat angles C4'-P-C4' energy: -26.695 flat angles P-C4'-P energy: -25.113 tors. eta vs tors. theta energy: -49.773 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.021 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -582.531029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.531029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.720162 (E_RNA) where: Base-Base interactions energy: -426.204 where: short stacking energy: -159.452 Base-Backbone interact. energy: -0.001 local terms energy: -156.514899 where: bonds (distance) C4'-P energy: -29.400 bonds (distance) P-C4' energy: -20.842 flat angles C4'-P-C4' energy: -33.402 flat angles P-C4'-P energy: -20.932 tors. eta vs tors. theta energy: -51.939 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -574.674615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.674615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.172936 (E_RNA) where: Base-Base interactions energy: -424.682 where: short stacking energy: -163.755 Base-Backbone interact. energy: -0.000 local terms energy: -150.490374 where: bonds (distance) C4'-P energy: -18.543 bonds (distance) P-C4' energy: -22.166 flat angles C4'-P-C4' energy: -33.412 flat angles P-C4'-P energy: -26.441 tors. eta vs tors. theta energy: -49.929 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -563.287733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.287733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.563424 (E_RNA) where: Base-Base interactions energy: -412.489 where: short stacking energy: -161.715 Base-Backbone interact. energy: -0.004 local terms energy: -151.070449 where: bonds (distance) C4'-P energy: -24.834 bonds (distance) P-C4' energy: -30.555 flat angles C4'-P-C4' energy: -29.501 flat angles P-C4'-P energy: -19.196 tors. eta vs tors. theta energy: -46.984 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: 225 Temperature: 1.200000 Total energy: -557.376977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.376977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.731487 (E_RNA) where: Base-Base interactions energy: -405.396 where: short stacking energy: -155.588 Base-Backbone interact. energy: -0.122 local terms energy: -152.213991 where: bonds (distance) C4'-P energy: -25.990 bonds (distance) P-C4' energy: -25.692 flat angles C4'-P-C4' energy: -29.175 flat angles P-C4'-P energy: -23.135 tors. eta vs tors. theta energy: -48.223 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -567.246052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.246052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.467606 (E_RNA) where: Base-Base interactions energy: -417.160 where: short stacking energy: -157.697 Base-Backbone interact. energy: -0.001 local terms energy: -150.306715 where: bonds (distance) C4'-P energy: -18.855 bonds (distance) P-C4' energy: -31.802 flat angles C4'-P-C4' energy: -31.599 flat angles P-C4'-P energy: -21.564 tors. eta vs tors. theta energy: -46.487 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: 3 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -537.193490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.193490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.448221 (E_RNA) where: Base-Base interactions energy: -386.117 where: short stacking energy: -147.576 Base-Backbone interact. energy: -0.609 local terms energy: -150.722125 where: bonds (distance) C4'-P energy: -21.217 bonds (distance) P-C4' energy: -28.537 flat angles C4'-P-C4' energy: -31.404 flat angles P-C4'-P energy: -22.413 tors. eta vs tors. theta energy: -47.151 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -472.762957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.762957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.203745 (E_RNA) where: Base-Base interactions energy: -352.556 where: short stacking energy: -130.905 Base-Backbone interact. energy: 0.065 local terms energy: -122.713496 where: bonds (distance) C4'-P energy: -22.114 bonds (distance) P-C4' energy: -18.361 flat angles C4'-P-C4' energy: -26.379 flat angles P-C4'-P energy: -18.616 tors. eta vs tors. theta energy: -37.244 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: 1, replica: 6 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -603.390263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.390263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.626430 (E_RNA) where: Base-Base interactions energy: -440.408 where: short stacking energy: -169.477 Base-Backbone interact. energy: -0.000 local terms energy: -163.218002 where: bonds (distance) C4'-P energy: -28.105 bonds (distance) P-C4' energy: -25.065 flat angles C4'-P-C4' energy: -32.515 flat angles P-C4'-P energy: -26.821 tors. eta vs tors. theta energy: -50.711 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -584.234808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.234808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.532351 (E_RNA) where: Base-Base interactions energy: -424.751 where: short stacking energy: -156.206 Base-Backbone interact. energy: -0.004 local terms energy: -159.777910 where: bonds (distance) C4'-P energy: -25.696 bonds (distance) P-C4' energy: -28.970 flat angles C4'-P-C4' energy: -30.650 flat angles P-C4'-P energy: -24.334 tors. eta vs tors. theta energy: -50.128 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -582.432045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.432045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.726182 (E_RNA) where: Base-Base interactions energy: -425.149 where: short stacking energy: -163.788 Base-Backbone interact. energy: -0.001 local terms energy: -157.576250 where: bonds (distance) C4'-P energy: -27.068 bonds (distance) P-C4' energy: -29.157 flat angles C4'-P-C4' energy: -28.602 flat angles P-C4'-P energy: -23.261 tors. eta vs tors. theta energy: -49.489 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -573.738897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.738897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.354992 (E_RNA) where: Base-Base interactions energy: -413.098 where: short stacking energy: -161.174 Base-Backbone interact. energy: -0.000 local terms energy: -161.256270 where: bonds (distance) C4'-P energy: -30.188 bonds (distance) P-C4' energy: -26.415 flat angles C4'-P-C4' energy: -32.979 flat angles P-C4'-P energy: -22.447 tors. eta vs tors. theta energy: -49.227 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -562.922902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.922902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.349631 (E_RNA) where: Base-Base interactions energy: -414.339 where: short stacking energy: -154.614 Base-Backbone interact. energy: -0.001 local terms energy: -149.009563 where: bonds (distance) C4'-P energy: -24.274 bonds (distance) P-C4' energy: -19.955 flat angles C4'-P-C4' energy: -28.651 flat angles P-C4'-P energy: -25.599 tors. eta vs tors. theta energy: -50.530 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -568.457242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.457242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.822136 (E_RNA) where: Base-Base interactions energy: -411.929 where: short stacking energy: -160.718 Base-Backbone interact. energy: -0.006 local terms energy: -158.229511 where: bonds (distance) C4'-P energy: -26.419 bonds (distance) P-C4' energy: -25.967 flat angles C4'-P-C4' energy: -32.488 flat angles P-C4'-P energy: -23.349 tors. eta vs tors. theta energy: -50.006 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.342 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -571.622272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.622272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.952583 (E_RNA) where: Base-Base interactions energy: -420.048 where: short stacking energy: -167.687 Base-Backbone interact. energy: -0.000 local terms energy: -153.410458 where: bonds (distance) C4'-P energy: -26.055 bonds (distance) P-C4' energy: -22.240 flat angles C4'-P-C4' energy: -33.332 flat angles P-C4'-P energy: -23.763 tors. eta vs tors. theta energy: -48.021 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.506 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -550.836908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.836908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.318226 (E_RNA) where: Base-Base interactions energy: -405.526 where: short stacking energy: -156.900 Base-Backbone interact. energy: -0.001 local terms energy: -145.791125 where: bonds (distance) C4'-P energy: -24.496 bonds (distance) P-C4' energy: -23.375 flat angles C4'-P-C4' energy: -30.233 flat angles P-C4'-P energy: -18.255 tors. eta vs tors. theta energy: -49.433 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -513.874919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.874919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.594947 (E_RNA) where: Base-Base interactions energy: -387.699 where: short stacking energy: -149.946 Base-Backbone interact. energy: -0.012 local terms energy: -126.883534 where: bonds (distance) C4'-P energy: -17.934 bonds (distance) P-C4' energy: -16.648 flat angles C4'-P-C4' energy: -30.027 flat angles P-C4'-P energy: -15.392 tors. eta vs tors. theta energy: -46.883 Dist. restrs. and SS energy: 0.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -486.910963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.910963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.480972 (E_RNA) where: Base-Base interactions energy: -355.182 where: short stacking energy: -126.095 Base-Backbone interact. energy: -0.910 local terms energy: -131.388640 where: bonds (distance) C4'-P energy: -24.826 bonds (distance) P-C4' energy: -24.093 flat angles C4'-P-C4' energy: -28.022 flat angles P-C4'-P energy: -15.459 tors. eta vs tors. theta energy: -38.988 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -594.178958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.178958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.583531 (E_RNA) where: Base-Base interactions energy: -433.763 where: short stacking energy: -165.617 Base-Backbone interact. energy: -0.042 local terms energy: -160.778789 where: bonds (distance) C4'-P energy: -26.223 bonds (distance) P-C4' energy: -26.966 flat angles C4'-P-C4' energy: -30.997 flat angles P-C4'-P energy: -26.516 tors. eta vs tors. theta energy: -50.077 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: 2, replica: 2 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -595.201253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.201253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.457510 (E_RNA) where: Base-Base interactions energy: -422.852 where: short stacking energy: -158.566 Base-Backbone interact. energy: -0.001 local terms energy: -172.604748 where: bonds (distance) C4'-P energy: -29.659 bonds (distance) P-C4' energy: -33.250 flat angles C4'-P-C4' energy: -31.369 flat angles P-C4'-P energy: -28.175 tors. eta vs tors. theta energy: -50.151 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -582.470352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.470352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.714024 (E_RNA) where: Base-Base interactions energy: -415.659 where: short stacking energy: -156.496 Base-Backbone interact. energy: -0.002 local terms energy: -167.053183 where: bonds (distance) C4'-P energy: -29.961 bonds (distance) P-C4' energy: -30.258 flat angles C4'-P-C4' energy: -33.440 flat angles P-C4'-P energy: -24.334 tors. eta vs tors. theta energy: -49.060 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -574.473211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.473211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.005504 (E_RNA) where: Base-Base interactions energy: -415.170 where: short stacking energy: -157.969 Base-Backbone interact. energy: -0.002 local terms energy: -159.834071 where: bonds (distance) C4'-P energy: -24.198 bonds (distance) P-C4' energy: -31.416 flat angles C4'-P-C4' energy: -31.648 flat angles P-C4'-P energy: -21.541 tors. eta vs tors. theta energy: -51.031 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -568.946941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.946941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.044913 (E_RNA) where: Base-Base interactions energy: -419.807 where: short stacking energy: -154.270 Base-Backbone interact. energy: -0.002 local terms energy: -149.691616 where: bonds (distance) C4'-P energy: -23.933 bonds (distance) P-C4' energy: -24.244 flat angles C4'-P-C4' energy: -33.073 flat angles P-C4'-P energy: -19.439 tors. eta vs tors. theta energy: -49.002 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.455 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -573.379386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.379386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.695960 (E_RNA) where: Base-Base interactions energy: -419.483 where: short stacking energy: -160.024 Base-Backbone interact. energy: -0.125 local terms energy: -154.087920 where: bonds (distance) C4'-P energy: -26.106 bonds (distance) P-C4' energy: -22.704 flat angles C4'-P-C4' energy: -33.250 flat angles P-C4'-P energy: -22.010 tors. eta vs tors. theta energy: -50.017 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -552.941815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.941815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.184948 (E_RNA) where: Base-Base interactions energy: -412.751 where: short stacking energy: -160.122 Base-Backbone interact. energy: -0.386 local terms energy: -141.102171 where: bonds (distance) C4'-P energy: -15.106 bonds (distance) P-C4' energy: -27.068 flat angles C4'-P-C4' energy: -29.296 flat angles P-C4'-P energy: -20.098 tors. eta vs tors. theta energy: -49.534 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.054 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -543.335408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.335408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.519159 (E_RNA) where: Base-Base interactions energy: -411.228 where: short stacking energy: -153.615 Base-Backbone interact. energy: -0.030 local terms energy: -132.260991 where: bonds (distance) C4'-P energy: -25.495 bonds (distance) P-C4' energy: -15.405 flat angles C4'-P-C4' energy: -25.104 flat angles P-C4'-P energy: -22.289 tors. eta vs tors. theta energy: -43.968 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -557.610142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.610142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.686098 (E_RNA) where: Base-Base interactions energy: -415.618 where: short stacking energy: -157.342 Base-Backbone interact. energy: -0.123 local terms energy: -141.945683 where: bonds (distance) C4'-P energy: -24.733 bonds (distance) P-C4' energy: -15.719 flat angles C4'-P-C4' energy: -31.074 flat angles P-C4'-P energy: -22.697 tors. eta vs tors. theta energy: -47.723 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -472.841765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.841765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.048919 (E_RNA) where: Base-Base interactions energy: -354.048 where: short stacking energy: -137.231 Base-Backbone interact. energy: 3.573 local terms energy: -124.574870 where: bonds (distance) C4'-P energy: -21.689 bonds (distance) P-C4' energy: -22.651 flat angles C4'-P-C4' energy: -23.866 flat angles P-C4'-P energy: -18.950 tors. eta vs tors. theta energy: -37.419 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: 1, replica: 2 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -592.883587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.883587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.074707 (E_RNA) where: Base-Base interactions energy: -433.911 where: short stacking energy: -166.472 Base-Backbone interact. energy: -0.001 local terms energy: -159.162406 where: bonds (distance) C4'-P energy: -27.347 bonds (distance) P-C4' energy: -25.727 flat angles C4'-P-C4' energy: -29.959 flat angles P-C4'-P energy: -23.831 tors. eta vs tors. theta energy: -52.299 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -594.108871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.108871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.301188 (E_RNA) where: Base-Base interactions energy: -428.451 where: short stacking energy: -157.915 Base-Backbone interact. energy: -0.001 local terms energy: -165.849387 where: bonds (distance) C4'-P energy: -28.265 bonds (distance) P-C4' energy: -30.080 flat angles C4'-P-C4' energy: -31.815 flat angles P-C4'-P energy: -25.760 tors. eta vs tors. theta energy: -49.930 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -593.194076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.194076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.517838 (E_RNA) where: Base-Base interactions energy: -430.412 where: short stacking energy: -168.390 Base-Backbone interact. energy: -0.005 local terms energy: -163.100766 where: bonds (distance) C4'-P energy: -26.707 bonds (distance) P-C4' energy: -27.936 flat angles C4'-P-C4' energy: -33.158 flat angles P-C4'-P energy: -24.100 tors. eta vs tors. theta energy: -51.200 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -574.400884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.400884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.879115 (E_RNA) where: Base-Base interactions energy: -414.802 where: short stacking energy: -158.440 Base-Backbone interact. energy: -0.007 local terms energy: -160.069445 where: bonds (distance) C4'-P energy: -30.463 bonds (distance) P-C4' energy: -26.607 flat angles C4'-P-C4' energy: -33.701 flat angles P-C4'-P energy: -20.342 tors. eta vs tors. theta energy: -48.956 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -569.027863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.027863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.139205 (E_RNA) where: Base-Base interactions energy: -420.751 where: short stacking energy: -163.354 Base-Backbone interact. energy: -0.009 local terms energy: -148.379197 where: bonds (distance) C4'-P energy: -19.268 bonds (distance) P-C4' energy: -26.765 flat angles C4'-P-C4' energy: -32.362 flat angles P-C4'-P energy: -23.284 tors. eta vs tors. theta energy: -46.701 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -570.227993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.227993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.517826 (E_RNA) where: Base-Base interactions energy: -416.366 where: short stacking energy: -163.490 Base-Backbone interact. energy: -0.243 local terms energy: -153.908302 where: bonds (distance) C4'-P energy: -23.135 bonds (distance) P-C4' energy: -24.269 flat angles C4'-P-C4' energy: -32.372 flat angles P-C4'-P energy: -26.913 tors. eta vs tors. theta energy: -47.218 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -553.468116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.468116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.768275 (E_RNA) where: Base-Base interactions energy: -422.534 where: short stacking energy: -160.750 Base-Backbone interact. energy: -0.000 local terms energy: -131.233388 where: bonds (distance) C4'-P energy: -19.027 bonds (distance) P-C4' energy: -17.078 flat angles C4'-P-C4' energy: -27.986 flat angles P-C4'-P energy: -17.336 tors. eta vs tors. theta energy: -49.806 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -555.211143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.211143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.724825 (E_RNA) where: Base-Base interactions energy: -411.003 where: short stacking energy: -159.308 Base-Backbone interact. energy: 0.442 local terms energy: -145.164029 where: bonds (distance) C4'-P energy: -29.421 bonds (distance) P-C4' energy: -14.718 flat angles C4'-P-C4' energy: -32.392 flat angles P-C4'-P energy: -17.792 tors. eta vs tors. theta energy: -50.841 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -542.311482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.311482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.439536 (E_RNA) where: Base-Base interactions energy: -401.550 where: short stacking energy: -144.282 Base-Backbone interact. energy: -0.042 local terms energy: -140.847124 where: bonds (distance) C4'-P energy: -21.574 bonds (distance) P-C4' energy: -20.532 flat angles C4'-P-C4' energy: -28.597 flat angles P-C4'-P energy: -23.259 tors. eta vs tors. theta energy: -46.884 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: 9 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -490.298469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.298469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.047692 (E_RNA) where: Base-Base interactions energy: -367.118 where: short stacking energy: -131.464 Base-Backbone interact. energy: 3.008 local terms energy: -126.937997 where: bonds (distance) C4'-P energy: -22.203 bonds (distance) P-C4' energy: -21.018 flat angles C4'-P-C4' energy: -29.320 flat angles P-C4'-P energy: -16.334 tors. eta vs tors. theta energy: -38.063 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: 2 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -595.285322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.285322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.373198 (E_RNA) where: Base-Base interactions energy: -437.608 where: short stacking energy: -164.657 Base-Backbone interact. energy: -0.001 local terms energy: -157.763688 where: bonds (distance) C4'-P energy: -24.347 bonds (distance) P-C4' energy: -33.250 flat angles C4'-P-C4' energy: -28.807 flat angles P-C4'-P energy: -20.821 tors. eta vs tors. theta energy: -50.539 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -597.853271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.853271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.037424 (E_RNA) where: Base-Base interactions energy: -434.253 where: short stacking energy: -167.678 Base-Backbone interact. energy: -0.000 local terms energy: -163.783715 where: bonds (distance) C4'-P energy: -27.365 bonds (distance) P-C4' energy: -30.709 flat angles C4'-P-C4' energy: -29.951 flat angles P-C4'-P energy: -25.672 tors. eta vs tors. theta energy: -50.087 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -582.834710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.834710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.098076 (E_RNA) where: Base-Base interactions energy: -423.562 where: short stacking energy: -162.626 Base-Backbone interact. energy: -0.002 local terms energy: -159.534256 where: bonds (distance) C4'-P energy: -26.263 bonds (distance) P-C4' energy: -31.080 flat angles C4'-P-C4' energy: -30.222 flat angles P-C4'-P energy: -22.673 tors. eta vs tors. theta energy: -49.296 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: 10 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -590.243942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.243942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.719360 (E_RNA) where: Base-Base interactions energy: -421.002 where: short stacking energy: -155.653 Base-Backbone interact. energy: -0.000 local terms energy: -169.716897 where: bonds (distance) C4'-P energy: -29.628 bonds (distance) P-C4' energy: -30.749 flat angles C4'-P-C4' energy: -32.502 flat angles P-C4'-P energy: -23.619 tors. eta vs tors. theta energy: -53.219 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -575.715219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.715219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.280445 (E_RNA) where: Base-Base interactions energy: -419.919 where: short stacking energy: -163.722 Base-Backbone interact. energy: -0.002 local terms energy: -156.358839 where: bonds (distance) C4'-P energy: -25.121 bonds (distance) P-C4' energy: -25.958 flat angles C4'-P-C4' energy: -32.600 flat angles P-C4'-P energy: -24.119 tors. eta vs tors. theta energy: -48.561 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -562.938118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.938118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.189481 (E_RNA) where: Base-Base interactions energy: -410.560 where: short stacking energy: -151.879 Base-Backbone interact. energy: -0.007 local terms energy: -152.622381 where: bonds (distance) C4'-P energy: -25.572 bonds (distance) P-C4' energy: -25.810 flat angles C4'-P-C4' energy: -28.582 flat angles P-C4'-P energy: -22.562 tors. eta vs tors. theta energy: -50.097 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -574.834608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.834608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.367694 (E_RNA) where: Base-Base interactions energy: -436.257 where: short stacking energy: -173.134 Base-Backbone interact. energy: -0.001 local terms energy: -139.110579 where: bonds (distance) C4'-P energy: -16.065 bonds (distance) P-C4' energy: -17.857 flat angles C4'-P-C4' energy: -33.566 flat angles P-C4'-P energy: -20.801 tors. eta vs tors. theta energy: -50.822 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: 7 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -550.186370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.186370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.222554 (E_RNA) where: Base-Base interactions energy: -412.476 where: short stacking energy: -148.652 Base-Backbone interact. energy: -0.020 local terms energy: -137.726623 where: bonds (distance) C4'-P energy: -16.249 bonds (distance) P-C4' energy: -24.370 flat angles C4'-P-C4' energy: -27.803 flat angles P-C4'-P energy: -22.351 tors. eta vs tors. theta energy: -46.953 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -539.865131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.865131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.482065 (E_RNA) where: Base-Base interactions energy: -400.984 where: short stacking energy: -152.858 Base-Backbone interact. energy: 1.234 local terms energy: -140.731597 where: bonds (distance) C4'-P energy: -21.820 bonds (distance) P-C4' energy: -23.993 flat angles C4'-P-C4' energy: -25.835 flat angles P-C4'-P energy: -19.899 tors. eta vs tors. theta energy: -49.185 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -483.137135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.137135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.191744 (E_RNA) where: Base-Base interactions energy: -353.287 where: short stacking energy: -130.007 Base-Backbone interact. energy: 0.620 local terms energy: -131.524818 where: bonds (distance) C4'-P energy: -24.629 bonds (distance) P-C4' energy: -23.046 flat angles C4'-P-C4' energy: -27.026 flat angles P-C4'-P energy: -18.660 tors. eta vs tors. theta energy: -38.164 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: 1, replica: 2 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -603.694318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.694318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.769248 (E_RNA) where: Base-Base interactions energy: -439.068 where: short stacking energy: -171.337 Base-Backbone interact. energy: -0.003 local terms energy: -164.698109 where: bonds (distance) C4'-P energy: -30.613 bonds (distance) P-C4' energy: -31.069 flat angles C4'-P-C4' energy: -31.429 flat angles P-C4'-P energy: -23.287 tors. eta vs tors. theta energy: -48.300 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -593.492013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.492013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.643762 (E_RNA) where: Base-Base interactions energy: -436.948 where: short stacking energy: -167.264 Base-Backbone interact. energy: -0.001 local terms energy: -156.695037 where: bonds (distance) C4'-P energy: -26.405 bonds (distance) P-C4' energy: -23.103 flat angles C4'-P-C4' energy: -33.161 flat angles P-C4'-P energy: -23.057 tors. eta vs tors. theta energy: -50.969 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: 6 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -589.739826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.739826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.827497 (E_RNA) where: Base-Base interactions energy: -421.075 where: short stacking energy: -159.844 Base-Backbone interact. energy: -0.002 local terms energy: -168.749865 where: bonds (distance) C4'-P energy: -29.728 bonds (distance) P-C4' energy: -33.415 flat angles C4'-P-C4' energy: -30.985 flat angles P-C4'-P energy: -24.187 tors. eta vs tors. theta energy: -50.435 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -579.590488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.590488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.805434 (E_RNA) where: Base-Base interactions energy: -420.389 where: short stacking energy: -159.654 Base-Backbone interact. energy: -0.002 local terms energy: -159.414071 where: bonds (distance) C4'-P energy: -27.475 bonds (distance) P-C4' energy: -25.029 flat angles C4'-P-C4' energy: -29.797 flat angles P-C4'-P energy: -26.185 tors. eta vs tors. theta energy: -50.929 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: 230 Temperature: 1.100000 Total energy: -568.613107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.613107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.968911 (E_RNA) where: Base-Base interactions energy: -417.639 where: short stacking energy: -162.283 Base-Backbone interact. energy: -0.124 local terms energy: -151.206466 where: bonds (distance) C4'-P energy: -23.637 bonds (distance) P-C4' energy: -25.213 flat angles C4'-P-C4' energy: -32.596 flat angles P-C4'-P energy: -22.755 tors. eta vs tors. theta energy: -47.006 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -571.308829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.308829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.497078 (E_RNA) where: Base-Base interactions energy: -418.798 where: short stacking energy: -158.202 Base-Backbone interact. energy: -0.284 local terms energy: -152.415376 where: bonds (distance) C4'-P energy: -25.456 bonds (distance) P-C4' energy: -25.355 flat angles C4'-P-C4' energy: -29.305 flat angles P-C4'-P energy: -22.555 tors. eta vs tors. theta energy: -49.744 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -560.455127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.455127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.651368 (E_RNA) where: Base-Base interactions energy: -413.398 where: short stacking energy: -158.107 Base-Backbone interact. energy: -0.002 local terms energy: -147.251360 where: bonds (distance) C4'-P energy: -18.890 bonds (distance) P-C4' energy: -27.812 flat angles C4'-P-C4' energy: -33.048 flat angles P-C4'-P energy: -17.475 tors. eta vs tors. theta energy: -50.026 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: 7 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -546.018591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.018591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.216040 (E_RNA) where: Base-Base interactions energy: -403.072 where: short stacking energy: -148.799 Base-Backbone interact. energy: -0.001 local terms energy: -143.142859 where: bonds (distance) C4'-P energy: -20.567 bonds (distance) P-C4' energy: -31.844 flat angles C4'-P-C4' energy: -26.180 flat angles P-C4'-P energy: -16.995 tors. eta vs tors. theta energy: -47.557 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: 9, replica: 9 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -504.593244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.593244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.450298 (E_RNA) where: Base-Base interactions energy: -372.088 where: short stacking energy: -135.155 Base-Backbone interact. energy: 0.441 local terms energy: -133.803335 where: bonds (distance) C4'-P energy: -24.394 bonds (distance) P-C4' energy: -15.925 flat angles C4'-P-C4' energy: -29.036 flat angles P-C4'-P energy: -24.607 tors. eta vs tors. theta energy: -39.841 Dist. restrs. and SS energy: 0.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -515.681152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.681152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.896228 (E_RNA) where: Base-Base interactions energy: -364.763 where: short stacking energy: -140.631 Base-Backbone interact. energy: -0.005 local terms energy: -152.128661 where: bonds (distance) C4'-P energy: -25.147 bonds (distance) P-C4' energy: -26.293 flat angles C4'-P-C4' energy: -29.487 flat angles P-C4'-P energy: -20.746 tors. eta vs tors. theta energy: -50.455 Dist. restrs. and SS energy: 1.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -600.078160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.078160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.190028 (E_RNA) where: Base-Base interactions energy: -432.791 where: short stacking energy: -165.973 Base-Backbone interact. energy: -0.001 local terms energy: -167.397795 where: bonds (distance) C4'-P energy: -27.543 bonds (distance) P-C4' energy: -32.217 flat angles C4'-P-C4' energy: -30.939 flat angles P-C4'-P energy: -24.424 tors. eta vs tors. theta energy: -52.276 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -584.738781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.738781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.896232 (E_RNA) where: Base-Base interactions energy: -429.919 where: short stacking energy: -161.978 Base-Backbone interact. energy: -0.001 local terms energy: -154.976934 where: bonds (distance) C4'-P energy: -26.437 bonds (distance) P-C4' energy: -29.688 flat angles C4'-P-C4' energy: -30.029 flat angles P-C4'-P energy: -18.131 tors. eta vs tors. theta energy: -50.692 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -586.580444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.580444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.685502 (E_RNA) where: Base-Base interactions energy: -424.286 where: short stacking energy: -163.956 Base-Backbone interact. energy: -0.000 local terms energy: -162.399560 where: bonds (distance) C4'-P energy: -31.925 bonds (distance) P-C4' energy: -26.595 flat angles C4'-P-C4' energy: -32.075 flat angles P-C4'-P energy: -21.896 tors. eta vs tors. theta energy: -49.909 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -575.126533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.126533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.745855 (E_RNA) where: Base-Base interactions energy: -415.700 where: short stacking energy: -163.481 Base-Backbone interact. energy: -0.005 local terms energy: -160.145620 where: bonds (distance) C4'-P energy: -25.356 bonds (distance) P-C4' energy: -28.252 flat angles C4'-P-C4' energy: -33.727 flat angles P-C4'-P energy: -23.944 tors. eta vs tors. theta energy: -48.866 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.104 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -573.590415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.590415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.806280 (E_RNA) where: Base-Base interactions energy: -421.442 where: short stacking energy: -159.110 Base-Backbone interact. energy: -0.002 local terms energy: -152.362463 where: bonds (distance) C4'-P energy: -24.870 bonds (distance) P-C4' energy: -27.719 flat angles C4'-P-C4' energy: -29.440 flat angles P-C4'-P energy: -20.806 tors. eta vs tors. theta energy: -49.528 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -561.780652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.780652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.852690 (E_RNA) where: Base-Base interactions energy: -405.085 where: short stacking energy: -155.942 Base-Backbone interact. energy: -0.003 local terms energy: -156.764773 where: bonds (distance) C4'-P energy: -26.192 bonds (distance) P-C4' energy: -28.504 flat angles C4'-P-C4' energy: -30.703 flat angles P-C4'-P energy: -21.401 tors. eta vs tors. theta energy: -49.964 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -564.190389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.190389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.404218 (E_RNA) where: Base-Base interactions energy: -414.682 where: short stacking energy: -158.004 Base-Backbone interact. energy: -0.001 local terms energy: -149.721058 where: bonds (distance) C4'-P energy: -23.379 bonds (distance) P-C4' energy: -25.826 flat angles C4'-P-C4' energy: -31.184 flat angles P-C4'-P energy: -20.422 tors. eta vs tors. theta energy: -48.910 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -508.231889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.231889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.909598 (E_RNA) where: Base-Base interactions energy: -383.723 where: short stacking energy: -142.063 Base-Backbone interact. energy: -0.149 local terms energy: -125.037884 where: bonds (distance) C4'-P energy: -18.162 bonds (distance) P-C4' energy: -21.971 flat angles C4'-P-C4' energy: -28.600 flat angles P-C4'-P energy: -18.530 tors. eta vs tors. theta energy: -37.775 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -537.763419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.763419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.083525 (E_RNA) where: Base-Base interactions energy: -397.851 where: short stacking energy: -152.233 Base-Backbone interact. energy: -0.000 local terms energy: -140.232294 where: bonds (distance) C4'-P energy: -15.854 bonds (distance) P-C4' energy: -20.463 flat angles C4'-P-C4' energy: -31.585 flat angles P-C4'-P energy: -21.906 tors. eta vs tors. theta energy: -50.425 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -522.760031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.760031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.429621 (E_RNA) where: Base-Base interactions energy: -398.058 where: short stacking energy: -155.713 Base-Backbone interact. energy: 1.824 local terms energy: -127.195772 where: bonds (distance) C4'-P energy: -16.565 bonds (distance) P-C4' energy: -14.354 flat angles C4'-P-C4' energy: -28.130 flat angles P-C4'-P energy: -18.009 tors. eta vs tors. theta energy: -50.137 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: 1, replica: 6 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -592.991938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.991938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.179688 (E_RNA) where: Base-Base interactions energy: -434.331 where: short stacking energy: -162.443 Base-Backbone interact. energy: -0.017 local terms energy: -158.831629 where: bonds (distance) C4'-P energy: -21.376 bonds (distance) P-C4' energy: -31.488 flat angles C4'-P-C4' energy: -30.843 flat angles P-C4'-P energy: -24.434 tors. eta vs tors. theta energy: -50.692 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -591.642445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.642445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.864737 (E_RNA) where: Base-Base interactions energy: -433.403 where: short stacking energy: -164.100 Base-Backbone interact. energy: -0.002 local terms energy: -158.459791 where: bonds (distance) C4'-P energy: -26.947 bonds (distance) P-C4' energy: -28.405 flat angles C4'-P-C4' energy: -33.474 flat angles P-C4'-P energy: -19.615 tors. eta vs tors. theta energy: -50.019 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -584.061622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.061622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.497365 (E_RNA) where: Base-Base interactions energy: -424.920 where: short stacking energy: -161.731 Base-Backbone interact. energy: -0.056 local terms energy: -163.568232 where: bonds (distance) C4'-P energy: -28.537 bonds (distance) P-C4' energy: -26.195 flat angles C4'-P-C4' energy: -33.510 flat angles P-C4'-P energy: -25.833 tors. eta vs tors. theta energy: -49.493 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.047 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -578.554768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.554768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.766796 (E_RNA) where: Base-Base interactions energy: -429.607 where: short stacking energy: -165.300 Base-Backbone interact. energy: -0.001 local terms energy: -149.159470 where: bonds (distance) C4'-P energy: -20.840 bonds (distance) P-C4' energy: -24.116 flat angles C4'-P-C4' energy: -32.816 flat angles P-C4'-P energy: -21.580 tors. eta vs tors. theta energy: -49.807 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -568.662355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.662355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.917499 (E_RNA) where: Base-Base interactions energy: -418.218 where: short stacking energy: -160.238 Base-Backbone interact. energy: -0.157 local terms energy: -150.542934 where: bonds (distance) C4'-P energy: -27.404 bonds (distance) P-C4' energy: -22.548 flat angles C4'-P-C4' energy: -28.049 flat angles P-C4'-P energy: -24.941 tors. eta vs tors. theta energy: -47.601 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -560.909672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.909672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.207431 (E_RNA) where: Base-Base interactions energy: -418.211 where: short stacking energy: -160.594 Base-Backbone interact. energy: -0.001 local terms energy: -142.995202 where: bonds (distance) C4'-P energy: -21.789 bonds (distance) P-C4' energy: -23.957 flat angles C4'-P-C4' energy: -29.693 flat angles P-C4'-P energy: -18.036 tors. eta vs tors. theta energy: -49.520 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: 7, replica: 5 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -562.839393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.839393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.091839 (E_RNA) where: Base-Base interactions energy: -415.392 where: short stacking energy: -152.712 Base-Backbone interact. energy: 1.939 local terms energy: -149.639262 where: bonds (distance) C4'-P energy: -18.991 bonds (distance) P-C4' energy: -27.395 flat angles C4'-P-C4' energy: -33.014 flat angles P-C4'-P energy: -20.113 tors. eta vs tors. theta energy: -50.126 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -504.484145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.484145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.853681 (E_RNA) where: Base-Base interactions energy: -379.979 where: short stacking energy: -136.868 Base-Backbone interact. energy: 0.086 local terms energy: -124.960752 where: bonds (distance) C4'-P energy: -14.361 bonds (distance) P-C4' energy: -28.713 flat angles C4'-P-C4' energy: -28.844 flat angles P-C4'-P energy: -14.869 tors. eta vs tors. theta energy: -38.173 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: 3 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -535.483973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.483973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.237290 (E_RNA) where: Base-Base interactions energy: -396.444 where: short stacking energy: -154.851 Base-Backbone interact. energy: -0.013 local terms energy: -139.780295 where: bonds (distance) C4'-P energy: -16.784 bonds (distance) P-C4' energy: -26.925 flat angles C4'-P-C4' energy: -29.084 flat angles P-C4'-P energy: -17.879 tors. eta vs tors. theta energy: -49.108 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -543.396311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.396311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.873129 (E_RNA) where: Base-Base interactions energy: -403.943 where: short stacking energy: -151.136 Base-Backbone interact. energy: -0.157 local terms energy: -139.773821 where: bonds (distance) C4'-P energy: -16.089 bonds (distance) P-C4' energy: -21.426 flat angles C4'-P-C4' energy: -30.186 flat angles P-C4'-P energy: -23.248 tors. eta vs tors. theta energy: -48.824 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: 1, replica: 6 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -598.121710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.121710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.242901 (E_RNA) where: Base-Base interactions energy: -432.201 where: short stacking energy: -161.441 Base-Backbone interact. energy: -0.010 local terms energy: -166.032242 where: bonds (distance) C4'-P energy: -29.282 bonds (distance) P-C4' energy: -33.210 flat angles C4'-P-C4' energy: -30.061 flat angles P-C4'-P energy: -24.583 tors. eta vs tors. theta energy: -48.896 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -594.882273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.882273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.930079 (E_RNA) where: Base-Base interactions energy: -424.860 where: short stacking energy: -159.131 Base-Backbone interact. energy: -0.029 local terms energy: -170.040643 where: bonds (distance) C4'-P energy: -28.667 bonds (distance) P-C4' energy: -32.409 flat angles C4'-P-C4' energy: -33.919 flat angles P-C4'-P energy: -25.011 tors. eta vs tors. theta energy: -50.034 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -590.281891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.281891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.388850 (E_RNA) where: Base-Base interactions energy: -429.645 where: short stacking energy: -166.604 Base-Backbone interact. energy: -0.000 local terms energy: -160.743649 where: bonds (distance) C4'-P energy: -23.014 bonds (distance) P-C4' energy: -26.041 flat angles C4'-P-C4' energy: -35.598 flat angles P-C4'-P energy: -25.139 tors. eta vs tors. theta energy: -50.952 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -578.013814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.013814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.121188 (E_RNA) where: Base-Base interactions energy: -422.454 where: short stacking energy: -157.643 Base-Backbone interact. energy: -0.006 local terms energy: -155.661415 where: bonds (distance) C4'-P energy: -23.354 bonds (distance) P-C4' energy: -29.528 flat angles C4'-P-C4' energy: -32.486 flat angles P-C4'-P energy: -22.150 tors. eta vs tors. theta energy: -48.142 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -573.909267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.909267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.144152 (E_RNA) where: Base-Base interactions energy: -417.682 where: short stacking energy: -159.679 Base-Backbone interact. energy: -0.000 local terms energy: -156.461325 where: bonds (distance) C4'-P energy: -24.258 bonds (distance) P-C4' energy: -27.311 flat angles C4'-P-C4' energy: -32.045 flat angles P-C4'-P energy: -21.991 tors. eta vs tors. theta energy: -50.855 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: 6, replica: 5 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -558.029531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.029531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.355384 (E_RNA) where: Base-Base interactions energy: -404.287 where: short stacking energy: -154.168 Base-Backbone interact. energy: -0.004 local terms energy: -154.064700 where: bonds (distance) C4'-P energy: -27.299 bonds (distance) P-C4' energy: -29.076 flat angles C4'-P-C4' energy: -27.883 flat angles P-C4'-P energy: -21.234 tors. eta vs tors. theta energy: -48.573 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -562.486104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.486104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.276867 (E_RNA) where: Base-Base interactions energy: -399.192 where: short stacking energy: -155.138 Base-Backbone interact. energy: -0.000 local terms energy: -164.427062 where: bonds (distance) C4'-P energy: -23.982 bonds (distance) P-C4' energy: -28.783 flat angles C4'-P-C4' energy: -35.026 flat angles P-C4'-P energy: -25.304 tors. eta vs tors. theta energy: -51.332 Dist. restrs. and SS energy: 0.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.342 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -543.976202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.976202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.318281 (E_RNA) where: Base-Base interactions energy: -402.177 where: short stacking energy: -151.005 Base-Backbone interact. energy: -0.006 local terms energy: -142.135270 where: bonds (distance) C4'-P energy: -27.829 bonds (distance) P-C4' energy: -30.820 flat angles C4'-P-C4' energy: -20.764 flat angles P-C4'-P energy: -15.895 tors. eta vs tors. theta energy: -46.827 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -509.305706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.305706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.044821 (E_RNA) where: Base-Base interactions energy: -371.783 where: short stacking energy: -132.844 Base-Backbone interact. energy: -0.050 local terms energy: -138.211945 where: bonds (distance) C4'-P energy: -21.478 bonds (distance) P-C4' energy: -27.348 flat angles C4'-P-C4' energy: -25.982 flat angles P-C4'-P energy: -21.558 tors. eta vs tors. theta energy: -41.845 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: 10, replica: 7 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -521.113741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.113741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.688871 (E_RNA) where: Base-Base interactions energy: -389.735 where: short stacking energy: -152.480 Base-Backbone interact. energy: -0.004 local terms energy: -131.950658 where: bonds (distance) C4'-P energy: -20.948 bonds (distance) P-C4' energy: -22.559 flat angles C4'-P-C4' energy: -27.345 flat angles P-C4'-P energy: -16.525 tors. eta vs tors. theta energy: -44.573 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -593.982952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.982952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.197298 (E_RNA) where: Base-Base interactions energy: -429.920 where: short stacking energy: -164.103 Base-Backbone interact. energy: -0.001 local terms energy: -164.276566 where: bonds (distance) C4'-P energy: -25.964 bonds (distance) P-C4' energy: -31.035 flat angles C4'-P-C4' energy: -32.221 flat angles P-C4'-P energy: -26.344 tors. eta vs tors. theta energy: -48.712 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -584.190118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.190118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.342038 (E_RNA) where: Base-Base interactions energy: -423.741 where: short stacking energy: -157.742 Base-Backbone interact. energy: -0.054 local terms energy: -160.547175 where: bonds (distance) C4'-P energy: -26.789 bonds (distance) P-C4' energy: -23.863 flat angles C4'-P-C4' energy: -32.616 flat angles P-C4'-P energy: -25.657 tors. eta vs tors. theta energy: -51.622 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: 10 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -574.690481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.690481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.108488 (E_RNA) where: Base-Base interactions energy: -420.705 where: short stacking energy: -164.934 Base-Backbone interact. energy: -0.001 local terms energy: -154.402955 where: bonds (distance) C4'-P energy: -26.193 bonds (distance) P-C4' energy: -26.030 flat angles C4'-P-C4' energy: -28.184 flat angles P-C4'-P energy: -26.465 tors. eta vs tors. theta energy: -47.530 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -571.371264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.371264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.029477 (E_RNA) where: Base-Base interactions energy: -416.076 where: short stacking energy: -160.752 Base-Backbone interact. energy: -0.160 local terms energy: -155.793201 where: bonds (distance) C4'-P energy: -19.227 bonds (distance) P-C4' energy: -31.362 flat angles C4'-P-C4' energy: -30.580 flat angles P-C4'-P energy: -24.601 tors. eta vs tors. theta energy: -50.023 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -574.756658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.756658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.794271 (E_RNA) where: Base-Base interactions energy: -412.175 where: short stacking energy: -158.127 Base-Backbone interact. energy: -0.001 local terms energy: -162.617817 where: bonds (distance) C4'-P energy: -25.505 bonds (distance) P-C4' energy: -29.345 flat angles C4'-P-C4' energy: -30.832 flat angles P-C4'-P energy: -25.449 tors. eta vs tors. theta energy: -51.487 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -556.048715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.048715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.299679 (E_RNA) where: Base-Base interactions energy: -405.584 where: short stacking energy: -148.184 Base-Backbone interact. energy: -0.104 local terms energy: -150.611289 where: bonds (distance) C4'-P energy: -18.824 bonds (distance) P-C4' energy: -30.992 flat angles C4'-P-C4' energy: -32.516 flat angles P-C4'-P energy: -19.250 tors. eta vs tors. theta energy: -49.028 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -556.069211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.069211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.273447 (E_RNA) where: Base-Base interactions energy: -410.135 where: short stacking energy: -157.131 Base-Backbone interact. energy: -0.002 local terms energy: -146.136217 where: bonds (distance) C4'-P energy: -27.418 bonds (distance) P-C4' energy: -20.766 flat angles C4'-P-C4' energy: -26.453 flat angles P-C4'-P energy: -23.365 tors. eta vs tors. theta energy: -48.134 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -527.005803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.005803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.932904 (E_RNA) where: Base-Base interactions energy: -391.213 where: short stacking energy: -145.671 Base-Backbone interact. energy: -0.002 local terms energy: -136.718151 where: bonds (distance) C4'-P energy: -20.174 bonds (distance) P-C4' energy: -22.402 flat angles C4'-P-C4' energy: -26.970 flat angles P-C4'-P energy: -23.080 tors. eta vs tors. theta energy: -44.093 Dist. restrs. and SS energy: 0.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -521.753997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.753997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.441318 (E_RNA) where: Base-Base interactions energy: -384.211 where: short stacking energy: -141.075 Base-Backbone interact. energy: -0.001 local terms energy: -138.229464 where: bonds (distance) C4'-P energy: -24.657 bonds (distance) P-C4' energy: -21.924 flat angles C4'-P-C4' energy: -25.434 flat angles P-C4'-P energy: -20.889 tors. eta vs tors. theta energy: -45.326 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: 10, replica: 9 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -485.592711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.592711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.167053 (E_RNA) where: Base-Base interactions energy: -366.371 where: short stacking energy: -132.793 Base-Backbone interact. energy: 1.094 local terms energy: -120.890357 where: bonds (distance) C4'-P energy: -19.318 bonds (distance) P-C4' energy: -24.994 flat angles C4'-P-C4' energy: -26.316 flat angles P-C4'-P energy: -13.735 tors. eta vs tors. theta energy: -36.527 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: 4 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -601.065138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.065138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.336225 (E_RNA) where: Base-Base interactions energy: -432.920 where: short stacking energy: -168.223 Base-Backbone interact. energy: -0.239 local terms energy: -168.177192 where: bonds (distance) C4'-P energy: -26.700 bonds (distance) P-C4' energy: -26.061 flat angles C4'-P-C4' energy: -36.367 flat angles P-C4'-P energy: -27.378 tors. eta vs tors. theta energy: -51.672 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -600.145173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.145173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.578491 (E_RNA) where: Base-Base interactions energy: -428.168 where: short stacking energy: -158.297 Base-Backbone interact. energy: -0.002 local terms energy: -172.408693 where: bonds (distance) C4'-P energy: -27.014 bonds (distance) P-C4' energy: -36.386 flat angles C4'-P-C4' energy: -30.929 flat angles P-C4'-P energy: -26.319 tors. eta vs tors. theta energy: -51.760 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -587.537814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.537814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.988672 (E_RNA) where: Base-Base interactions energy: -418.879 where: short stacking energy: -160.250 Base-Backbone interact. energy: -0.000 local terms energy: -169.109074 where: bonds (distance) C4'-P energy: -23.572 bonds (distance) P-C4' energy: -33.420 flat angles C4'-P-C4' energy: -35.831 flat angles P-C4'-P energy: -26.538 tors. eta vs tors. theta energy: -49.748 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -587.052269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.052269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.278243 (E_RNA) where: Base-Base interactions energy: -423.895 where: short stacking energy: -157.646 Base-Backbone interact. energy: -0.013 local terms energy: -163.369946 where: bonds (distance) C4'-P energy: -31.234 bonds (distance) P-C4' energy: -30.584 flat angles C4'-P-C4' energy: -32.702 flat angles P-C4'-P energy: -19.908 tors. eta vs tors. theta energy: -48.941 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: 2 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -577.043438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.043438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.207132 (E_RNA) where: Base-Base interactions energy: -417.497 where: short stacking energy: -154.767 Base-Backbone interact. energy: -0.001 local terms energy: -159.709055 where: bonds (distance) C4'-P energy: -24.735 bonds (distance) P-C4' energy: -30.967 flat angles C4'-P-C4' energy: -29.794 flat angles P-C4'-P energy: -23.790 tors. eta vs tors. theta energy: -50.423 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -562.175918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.175918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.384019 (E_RNA) where: Base-Base interactions energy: -410.026 where: short stacking energy: -154.113 Base-Backbone interact. energy: -0.041 local terms energy: -152.805642 where: bonds (distance) C4'-P energy: -24.796 bonds (distance) P-C4' energy: -24.425 flat angles C4'-P-C4' energy: -33.746 flat angles P-C4'-P energy: -23.059 tors. eta vs tors. theta energy: -46.780 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.489 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -547.006404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.006404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.555953 (E_RNA) where: Base-Base interactions energy: -397.435 where: short stacking energy: -148.480 Base-Backbone interact. energy: -0.004 local terms energy: -150.116712 where: bonds (distance) C4'-P energy: -23.236 bonds (distance) P-C4' energy: -27.669 flat angles C4'-P-C4' energy: -28.501 flat angles P-C4'-P energy: -21.879 tors. eta vs tors. theta energy: -48.832 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -545.614974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.614974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.056250 (E_RNA) where: Base-Base interactions energy: -396.201 where: short stacking energy: -148.148 Base-Backbone interact. energy: -0.001 local terms energy: -149.854996 where: bonds (distance) C4'-P energy: -24.330 bonds (distance) P-C4' energy: -28.148 flat angles C4'-P-C4' energy: -27.311 flat angles P-C4'-P energy: -23.831 tors. eta vs tors. theta energy: -46.235 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: 9, replica: 3 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -542.821951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.821951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.545579 (E_RNA) where: Base-Base interactions energy: -402.655 where: short stacking energy: -148.695 Base-Backbone interact. energy: -0.002 local terms energy: -140.888041 where: bonds (distance) C4'-P energy: -23.861 bonds (distance) P-C4' energy: -22.539 flat angles C4'-P-C4' energy: -25.078 flat angles P-C4'-P energy: -23.691 tors. eta vs tors. theta energy: -45.719 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -468.245200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.245200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.535052 (E_RNA) where: Base-Base interactions energy: -344.065 where: short stacking energy: -115.158 Base-Backbone interact. energy: -0.642 local terms energy: -125.827764 where: bonds (distance) C4'-P energy: -20.612 bonds (distance) P-C4' energy: -21.742 flat angles C4'-P-C4' energy: -27.818 flat angles P-C4'-P energy: -16.238 tors. eta vs tors. theta energy: -39.417 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: 6 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -595.315459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.315459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.399962 (E_RNA) where: Base-Base interactions energy: -425.970 where: short stacking energy: -158.013 Base-Backbone interact. energy: -0.007 local terms energy: -169.423392 where: bonds (distance) C4'-P energy: -26.257 bonds (distance) P-C4' energy: -34.260 flat angles C4'-P-C4' energy: -36.286 flat angles P-C4'-P energy: -22.994 tors. eta vs tors. theta energy: -49.627 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: 4 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -589.110758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.110758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.268972 (E_RNA) where: Base-Base interactions energy: -421.644 where: short stacking energy: -158.614 Base-Backbone interact. energy: -0.022 local terms energy: -167.603233 where: bonds (distance) C4'-P energy: -24.604 bonds (distance) P-C4' energy: -28.936 flat angles C4'-P-C4' energy: -35.144 flat angles P-C4'-P energy: -27.277 tors. eta vs tors. theta energy: -51.642 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -585.035567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.035567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.233163 (E_RNA) where: Base-Base interactions energy: -431.479 where: short stacking energy: -166.612 Base-Backbone interact. energy: -0.000 local terms energy: -153.754097 where: bonds (distance) C4'-P energy: -22.691 bonds (distance) P-C4' energy: -22.690 flat angles C4'-P-C4' energy: -34.455 flat angles P-C4'-P energy: -21.958 tors. eta vs tors. theta energy: -51.959 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -568.214782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.214782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.539121 (E_RNA) where: Base-Base interactions energy: -424.432 where: short stacking energy: -162.103 Base-Backbone interact. energy: -0.002 local terms energy: -144.105310 where: bonds (distance) C4'-P energy: -23.772 bonds (distance) P-C4' energy: -22.948 flat angles C4'-P-C4' energy: -24.577 flat angles P-C4'-P energy: -23.927 tors. eta vs tors. theta energy: -48.881 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -574.426908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.426908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.935100 (E_RNA) where: Base-Base interactions energy: -419.571 where: short stacking energy: -160.807 Base-Backbone interact. energy: -0.006 local terms energy: -159.454850 where: bonds (distance) C4'-P energy: -23.702 bonds (distance) P-C4' energy: -29.198 flat angles C4'-P-C4' energy: -32.487 flat angles P-C4'-P energy: -26.240 tors. eta vs tors. theta energy: -47.827 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.097 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -557.212829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.212829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.578305 (E_RNA) where: Base-Base interactions energy: -403.478 where: short stacking energy: -147.944 Base-Backbone interact. energy: -0.001 local terms energy: -154.098693 where: bonds (distance) C4'-P energy: -26.044 bonds (distance) P-C4' energy: -20.729 flat angles C4'-P-C4' energy: -30.112 flat angles P-C4'-P energy: -27.584 tors. eta vs tors. theta energy: -49.629 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: 7, replica: 7 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -552.631550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.631550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.706310 (E_RNA) where: Base-Base interactions energy: -402.294 where: short stacking energy: -155.094 Base-Backbone interact. energy: -0.043 local terms energy: -150.369321 where: bonds (distance) C4'-P energy: -25.710 bonds (distance) P-C4' energy: -25.584 flat angles C4'-P-C4' energy: -30.228 flat angles P-C4'-P energy: -20.672 tors. eta vs tors. theta energy: -48.176 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -543.230436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.230436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.357304 (E_RNA) where: Base-Base interactions energy: -405.138 where: short stacking energy: -154.890 Base-Backbone interact. energy: -0.001 local terms energy: -139.218914 where: bonds (distance) C4'-P energy: -16.375 bonds (distance) P-C4' energy: -26.710 flat angles C4'-P-C4' energy: -26.592 flat angles P-C4'-P energy: -24.138 tors. eta vs tors. theta energy: -45.405 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: 9, replica: 3 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -553.927202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.927202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.464659 (E_RNA) where: Base-Base interactions energy: -408.334 where: short stacking energy: -155.247 Base-Backbone interact. energy: -0.239 local terms energy: -145.892030 where: bonds (distance) C4'-P energy: -18.523 bonds (distance) P-C4' energy: -26.464 flat angles C4'-P-C4' energy: -26.160 flat angles P-C4'-P energy: -23.579 tors. eta vs tors. theta energy: -51.166 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -462.128308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.128308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.946839 (E_RNA) where: Base-Base interactions energy: -335.448 where: short stacking energy: -126.856 Base-Backbone interact. energy: -0.540 local terms energy: -129.959523 where: bonds (distance) C4'-P energy: -24.542 bonds (distance) P-C4' energy: -25.480 flat angles C4'-P-C4' energy: -29.056 flat angles P-C4'-P energy: -13.695 tors. eta vs tors. theta energy: -37.188 Dist. restrs. and SS energy: 3.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -596.057641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.057641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.220957 (E_RNA) where: Base-Base interactions energy: -429.009 where: short stacking energy: -164.301 Base-Backbone interact. energy: -0.001 local terms energy: -167.211261 where: bonds (distance) C4'-P energy: -28.287 bonds (distance) P-C4' energy: -28.413 flat angles C4'-P-C4' energy: -32.330 flat angles P-C4'-P energy: -26.174 tors. eta vs tors. theta energy: -52.007 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -594.729562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.729562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.053672 (E_RNA) where: Base-Base interactions energy: -432.000 where: short stacking energy: -163.811 Base-Backbone interact. energy: -0.002 local terms energy: -163.052123 where: bonds (distance) C4'-P energy: -29.833 bonds (distance) P-C4' energy: -30.453 flat angles C4'-P-C4' energy: -31.107 flat angles P-C4'-P energy: -22.198 tors. eta vs tors. theta energy: -49.462 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -579.954131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.954131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.399483 (E_RNA) where: Base-Base interactions energy: -427.788 where: short stacking energy: -162.959 Base-Backbone interact. energy: 0.405 local terms energy: -153.016472 where: bonds (distance) C4'-P energy: -23.654 bonds (distance) P-C4' energy: -27.980 flat angles C4'-P-C4' energy: -29.974 flat angles P-C4'-P energy: -20.738 tors. eta vs tors. theta energy: -50.670 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: 8 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -584.066069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.066069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.334073 (E_RNA) where: Base-Base interactions energy: -429.428 where: short stacking energy: -163.021 Base-Backbone interact. energy: -0.004 local terms energy: -156.574940 where: bonds (distance) C4'-P energy: -31.257 bonds (distance) P-C4' energy: -20.381 flat angles C4'-P-C4' energy: -35.079 flat angles P-C4'-P energy: -20.052 tors. eta vs tors. theta energy: -49.805 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.673 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -570.826628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.826628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.936512 (E_RNA) where: Base-Base interactions energy: -431.033 where: short stacking energy: -162.347 Base-Backbone interact. energy: -0.004 local terms energy: -139.899789 where: bonds (distance) C4'-P energy: -23.863 bonds (distance) P-C4' energy: -24.344 flat angles C4'-P-C4' energy: -29.059 flat angles P-C4'-P energy: -13.784 tors. eta vs tors. theta energy: -48.850 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -563.839098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.839098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.083864 (E_RNA) where: Base-Base interactions energy: -415.053 where: short stacking energy: -158.127 Base-Backbone interact. energy: -0.012 local terms energy: -149.018332 where: bonds (distance) C4'-P energy: -25.246 bonds (distance) P-C4' energy: -23.813 flat angles C4'-P-C4' energy: -33.226 flat angles P-C4'-P energy: -15.927 tors. eta vs tors. theta energy: -50.807 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: 2 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -563.408508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.408508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.659626 (E_RNA) where: Base-Base interactions energy: -407.306 where: short stacking energy: -153.152 Base-Backbone interact. energy: -0.001 local terms energy: -156.352978 where: bonds (distance) C4'-P energy: -29.979 bonds (distance) P-C4' energy: -24.129 flat angles C4'-P-C4' energy: -28.502 flat angles P-C4'-P energy: -24.036 tors. eta vs tors. theta energy: -49.708 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -536.971944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.971944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.444152 (E_RNA) where: Base-Base interactions energy: -393.809 where: short stacking energy: -148.021 Base-Backbone interact. energy: -0.241 local terms energy: -143.393795 where: bonds (distance) C4'-P energy: -20.044 bonds (distance) P-C4' energy: -20.646 flat angles C4'-P-C4' energy: -31.748 flat angles P-C4'-P energy: -21.677 tors. eta vs tors. theta energy: -49.278 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: 5 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -545.830414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.830414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.586815 (E_RNA) where: Base-Base interactions energy: -401.048 where: short stacking energy: -153.585 Base-Backbone interact. energy: -0.042 local terms energy: -145.497355 where: bonds (distance) C4'-P energy: -25.680 bonds (distance) P-C4' energy: -14.498 flat angles C4'-P-C4' energy: -34.411 flat angles P-C4'-P energy: -21.905 tors. eta vs tors. theta energy: -49.003 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: 10, replica: 9 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -457.438747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.438747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.791647 (E_RNA) where: Base-Base interactions energy: -335.702 where: short stacking energy: -132.015 Base-Backbone interact. energy: -0.420 local terms energy: -125.670130 where: bonds (distance) C4'-P energy: -22.004 bonds (distance) P-C4' energy: -25.639 flat angles C4'-P-C4' energy: -26.362 flat angles P-C4'-P energy: -12.351 tors. eta vs tors. theta energy: -39.314 Dist. restrs. and SS energy: 4.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -600.358750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.358750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.488076 (E_RNA) where: Base-Base interactions energy: -437.750 where: short stacking energy: -168.090 Base-Backbone interact. energy: -0.001 local terms energy: -163.052767 where: bonds (distance) C4'-P energy: -28.446 bonds (distance) P-C4' energy: -27.837 flat angles C4'-P-C4' energy: -31.075 flat angles P-C4'-P energy: -23.769 tors. eta vs tors. theta energy: -51.926 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.317 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -595.932647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.932647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.030194 (E_RNA) where: Base-Base interactions energy: -429.281 where: short stacking energy: -163.884 Base-Backbone interact. energy: -0.000 local terms energy: -166.749232 where: bonds (distance) C4'-P energy: -29.323 bonds (distance) P-C4' energy: -28.573 flat angles C4'-P-C4' energy: -34.263 flat angles P-C4'-P energy: -25.528 tors. eta vs tors. theta energy: -49.062 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -586.267890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.267890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.490962 (E_RNA) where: Base-Base interactions energy: -424.405 where: short stacking energy: -161.954 Base-Backbone interact. energy: -0.002 local terms energy: -162.083818 where: bonds (distance) C4'-P energy: -26.351 bonds (distance) P-C4' energy: -30.645 flat angles C4'-P-C4' energy: -31.060 flat angles P-C4'-P energy: -21.083 tors. eta vs tors. theta energy: -52.945 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -573.946982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.946982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.995425 (E_RNA) where: Base-Base interactions energy: -433.189 where: short stacking energy: -167.563 Base-Backbone interact. energy: -0.001 local terms energy: -144.181663 where: bonds (distance) C4'-P energy: -15.547 bonds (distance) P-C4' energy: -29.558 flat angles C4'-P-C4' energy: -28.276 flat angles P-C4'-P energy: -22.922 tors. eta vs tors. theta energy: -47.878 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.377 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -559.424537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.424537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.854915 (E_RNA) where: Base-Base interactions energy: -408.078 where: short stacking energy: -155.111 Base-Backbone interact. energy: -0.003 local terms energy: -151.773455 where: bonds (distance) C4'-P energy: -26.021 bonds (distance) P-C4' energy: -24.920 flat angles C4'-P-C4' energy: -31.596 flat angles P-C4'-P energy: -19.940 tors. eta vs tors. theta energy: -49.297 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -570.215630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.215630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.319806 (E_RNA) where: Base-Base interactions energy: -418.791 where: short stacking energy: -157.550 Base-Backbone interact. energy: -0.049 local terms energy: -151.480102 where: bonds (distance) C4'-P energy: -25.526 bonds (distance) P-C4' energy: -28.636 flat angles C4'-P-C4' energy: -26.579 flat angles P-C4'-P energy: -21.320 tors. eta vs tors. theta energy: -49.419 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -542.496279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.496279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.138094 (E_RNA) where: Base-Base interactions energy: -402.381 where: short stacking energy: -150.640 Base-Backbone interact. energy: -0.001 local terms energy: -140.755670 where: bonds (distance) C4'-P energy: -21.970 bonds (distance) P-C4' energy: -18.640 flat angles C4'-P-C4' energy: -28.461 flat angles P-C4'-P energy: -23.664 tors. eta vs tors. theta energy: -48.021 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -541.492915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.492915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.858939 (E_RNA) where: Base-Base interactions energy: -403.314 where: short stacking energy: -149.055 Base-Backbone interact. energy: -0.004 local terms energy: -138.541427 where: bonds (distance) C4'-P energy: -16.496 bonds (distance) P-C4' energy: -22.802 flat angles C4'-P-C4' energy: -29.542 flat angles P-C4'-P energy: -22.725 tors. eta vs tors. theta energy: -46.976 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -543.073409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.073409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.430138 (E_RNA) where: Base-Base interactions energy: -397.695 where: short stacking energy: -151.359 Base-Backbone interact. energy: 2.282 local terms energy: -148.016748 where: bonds (distance) C4'-P energy: -16.831 bonds (distance) P-C4' energy: -29.171 flat angles C4'-P-C4' energy: -30.774 flat angles P-C4'-P energy: -21.778 tors. eta vs tors. theta energy: -49.463 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -444.137357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.137357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.670666 (E_RNA) where: Base-Base interactions energy: -335.180 where: short stacking energy: -118.476 Base-Backbone interact. energy: 3.747 local terms energy: -115.237764 where: bonds (distance) C4'-P energy: -17.801 bonds (distance) P-C4' energy: -24.065 flat angles C4'-P-C4' energy: -21.922 flat angles P-C4'-P energy: -16.802 tors. eta vs tors. theta energy: -34.648 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: 10 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -598.342059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.342059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.481208 (E_RNA) where: Base-Base interactions energy: -435.547 where: short stacking energy: -166.793 Base-Backbone interact. energy: -0.044 local terms energy: -162.890202 where: bonds (distance) C4'-P energy: -27.809 bonds (distance) P-C4' energy: -28.505 flat angles C4'-P-C4' energy: -28.330 flat angles P-C4'-P energy: -26.376 tors. eta vs tors. theta energy: -51.870 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -591.987628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.987628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.241954 (E_RNA) where: Base-Base interactions energy: -427.836 where: short stacking energy: -162.175 Base-Backbone interact. energy: -0.001 local terms energy: -164.405481 where: bonds (distance) C4'-P energy: -25.107 bonds (distance) P-C4' energy: -32.542 flat angles C4'-P-C4' energy: -32.201 flat angles P-C4'-P energy: -23.766 tors. eta vs tors. theta energy: -50.789 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -595.090823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.090823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.176519 (E_RNA) where: Base-Base interactions energy: -432.009 where: short stacking energy: -167.209 Base-Backbone interact. energy: -0.001 local terms energy: -163.167074 where: bonds (distance) C4'-P energy: -26.914 bonds (distance) P-C4' energy: -31.557 flat angles C4'-P-C4' energy: -31.706 flat angles P-C4'-P energy: -23.839 tors. eta vs tors. theta energy: -49.151 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -581.257911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.257911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.664675 (E_RNA) where: Base-Base interactions energy: -424.271 where: short stacking energy: -162.491 Base-Backbone interact. energy: -0.004 local terms energy: -157.481716 where: bonds (distance) C4'-P energy: -28.962 bonds (distance) P-C4' energy: -21.163 flat angles C4'-P-C4' energy: -34.099 flat angles P-C4'-P energy: -23.435 tors. eta vs tors. theta energy: -49.822 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.092 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -563.413673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.413673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.009357 (E_RNA) where: Base-Base interactions energy: -408.364 where: short stacking energy: -154.620 Base-Backbone interact. energy: -0.161 local terms energy: -155.483898 where: bonds (distance) C4'-P energy: -24.211 bonds (distance) P-C4' energy: -25.566 flat angles C4'-P-C4' energy: -32.516 flat angles P-C4'-P energy: -22.059 tors. eta vs tors. theta energy: -51.132 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -561.377822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.377822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.824382 (E_RNA) where: Base-Base interactions energy: -410.213 where: short stacking energy: -153.700 Base-Backbone interact. energy: -0.002 local terms energy: -151.609080 where: bonds (distance) C4'-P energy: -27.112 bonds (distance) P-C4' energy: -20.218 flat angles C4'-P-C4' energy: -30.815 flat angles P-C4'-P energy: -23.940 tors. eta vs tors. theta energy: -49.524 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: 1 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -548.605258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.605258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.273479 (E_RNA) where: Base-Base interactions energy: -397.581 where: short stacking energy: -147.090 Base-Backbone interact. energy: -0.015 local terms energy: -151.676831 where: bonds (distance) C4'-P energy: -24.930 bonds (distance) P-C4' energy: -30.862 flat angles C4'-P-C4' energy: -24.858 flat angles P-C4'-P energy: -23.141 tors. eta vs tors. theta energy: -47.886 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: 8, replica: 2 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -542.684563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.684563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.931846 (E_RNA) where: Base-Base interactions energy: -398.880 where: short stacking energy: -145.585 Base-Backbone interact. energy: -0.001 local terms energy: -144.051601 where: bonds (distance) C4'-P energy: -21.208 bonds (distance) P-C4' energy: -22.495 flat angles C4'-P-C4' energy: -30.183 flat angles P-C4'-P energy: -22.345 tors. eta vs tors. theta energy: -47.820 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -552.158355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.158355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.652048 (E_RNA) where: Base-Base interactions energy: -405.576 where: short stacking energy: -148.549 Base-Backbone interact. energy: -0.000 local terms energy: -147.075945 where: bonds (distance) C4'-P energy: -24.637 bonds (distance) P-C4' energy: -22.367 flat angles C4'-P-C4' energy: -29.071 flat angles P-C4'-P energy: -23.034 tors. eta vs tors. theta energy: -47.966 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -458.082216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.082216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.796688 (E_RNA) where: Base-Base interactions energy: -343.770 where: short stacking energy: -124.577 Base-Backbone interact. energy: 0.237 local terms energy: -118.263413 where: bonds (distance) C4'-P energy: -23.954 bonds (distance) P-C4' energy: -20.430 flat angles C4'-P-C4' energy: -25.995 flat angles P-C4'-P energy: -17.501 tors. eta vs tors. theta energy: -30.384 Dist. restrs. and SS energy: 3.714 (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: 8 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -603.566051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.566051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.722469 (E_RNA) where: Base-Base interactions energy: -439.671 where: short stacking energy: -164.963 Base-Backbone interact. energy: -0.002 local terms energy: -164.050064 where: bonds (distance) C4'-P energy: -24.681 bonds (distance) P-C4' energy: -28.294 flat angles C4'-P-C4' energy: -34.706 flat angles P-C4'-P energy: -24.280 tors. eta vs tors. theta energy: -52.089 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -586.746739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.746739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.053138 (E_RNA) where: Base-Base interactions energy: -432.026 where: short stacking energy: -166.221 Base-Backbone interact. energy: -0.001 local terms energy: -155.463634 where: bonds (distance) C4'-P energy: -21.740 bonds (distance) P-C4' energy: -23.516 flat angles C4'-P-C4' energy: -33.654 flat angles P-C4'-P energy: -26.931 tors. eta vs tors. theta energy: -49.623 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.438 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -579.955135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.955135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.050919 (E_RNA) where: Base-Base interactions energy: -426.732 where: short stacking energy: -165.014 Base-Backbone interact. energy: -0.002 local terms energy: -153.730965 where: bonds (distance) C4'-P energy: -22.003 bonds (distance) P-C4' energy: -22.248 flat angles C4'-P-C4' energy: -34.051 flat angles P-C4'-P energy: -25.279 tors. eta vs tors. theta energy: -50.149 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.414 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -586.990988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.990988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.095100 (E_RNA) where: Base-Base interactions energy: -427.912 where: short stacking energy: -160.990 Base-Backbone interact. energy: -0.125 local terms energy: -159.058119 where: bonds (distance) C4'-P energy: -28.181 bonds (distance) P-C4' energy: -25.613 flat angles C4'-P-C4' energy: -32.612 flat angles P-C4'-P energy: -23.183 tors. eta vs tors. theta energy: -49.469 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -558.673276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.673276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.836180 (E_RNA) where: Base-Base interactions energy: -419.430 where: short stacking energy: -156.681 Base-Backbone interact. energy: -0.003 local terms energy: -139.403313 where: bonds (distance) C4'-P energy: -25.707 bonds (distance) P-C4' energy: -21.418 flat angles C4'-P-C4' energy: -20.840 flat angles P-C4'-P energy: -21.422 tors. eta vs tors. theta energy: -50.016 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -556.832180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.832180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.300085 (E_RNA) where: Base-Base interactions energy: -415.652 where: short stacking energy: -157.817 Base-Backbone interact. energy: -0.009 local terms energy: -142.339284 where: bonds (distance) C4'-P energy: -20.059 bonds (distance) P-C4' energy: -25.226 flat angles C4'-P-C4' energy: -28.264 flat angles P-C4'-P energy: -19.474 tors. eta vs tors. theta energy: -49.317 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.701 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -558.917713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.917713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.112170 (E_RNA) where: Base-Base interactions energy: -417.164 where: short stacking energy: -150.421 Base-Backbone interact. energy: -0.023 local terms energy: -141.925788 where: bonds (distance) C4'-P energy: -18.144 bonds (distance) P-C4' energy: -26.045 flat angles C4'-P-C4' energy: -25.137 flat angles P-C4'-P energy: -23.602 tors. eta vs tors. theta energy: -48.997 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -551.836179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.836179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.238219 (E_RNA) where: Base-Base interactions energy: -404.595 where: short stacking energy: -148.372 Base-Backbone interact. energy: -0.124 local terms energy: -147.519126 where: bonds (distance) C4'-P energy: -24.558 bonds (distance) P-C4' energy: -27.929 flat angles C4'-P-C4' energy: -29.119 flat angles P-C4'-P energy: -18.407 tors. eta vs tors. theta energy: -47.506 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -541.355506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.355506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.496226 (E_RNA) where: Base-Base interactions energy: -399.210 where: short stacking energy: -145.948 Base-Backbone interact. energy: -0.043 local terms energy: -142.243177 where: bonds (distance) C4'-P energy: -20.731 bonds (distance) P-C4' energy: -30.803 flat angles C4'-P-C4' energy: -25.800 flat angles P-C4'-P energy: -17.288 tors. eta vs tors. theta energy: -47.622 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -450.525452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.525452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.419739 (E_RNA) where: Base-Base interactions energy: -348.648 where: short stacking energy: -128.839 Base-Backbone interact. energy: -0.123 local terms energy: -106.648123 where: bonds (distance) C4'-P energy: -11.529 bonds (distance) P-C4' energy: -25.288 flat angles C4'-P-C4' energy: -21.691 flat angles P-C4'-P energy: -14.136 tors. eta vs tors. theta energy: -34.004 Dist. restrs. and SS energy: 4.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -592.985118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.985118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.044164 (E_RNA) where: Base-Base interactions energy: -430.906 where: short stacking energy: -166.334 Base-Backbone interact. energy: -0.002 local terms energy: -162.135808 where: bonds (distance) C4'-P energy: -22.669 bonds (distance) P-C4' energy: -30.606 flat angles C4'-P-C4' energy: -31.542 flat angles P-C4'-P energy: -26.019 tors. eta vs tors. theta energy: -51.299 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -586.382860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.382860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.441184 (E_RNA) where: Base-Base interactions energy: -428.608 where: short stacking energy: -165.913 Base-Backbone interact. energy: -0.001 local terms energy: -157.832288 where: bonds (distance) C4'-P energy: -23.952 bonds (distance) P-C4' energy: -26.658 flat angles C4'-P-C4' energy: -31.890 flat angles P-C4'-P energy: -25.185 tors. eta vs tors. theta energy: -50.148 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -585.509320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.509320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.649585 (E_RNA) where: Base-Base interactions energy: -429.031 where: short stacking energy: -163.469 Base-Backbone interact. energy: -0.003 local terms energy: -158.199489 where: bonds (distance) C4'-P energy: -23.475 bonds (distance) P-C4' energy: -28.604 flat angles C4'-P-C4' energy: -32.490 flat angles P-C4'-P energy: -24.634 tors. eta vs tors. theta energy: -48.996 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.584 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -565.165749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.165749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.295417 (E_RNA) where: Base-Base interactions energy: -411.230 where: short stacking energy: -153.903 Base-Backbone interact. energy: -0.289 local terms energy: -154.200281 where: bonds (distance) C4'-P energy: -27.191 bonds (distance) P-C4' energy: -22.669 flat angles C4'-P-C4' energy: -31.585 flat angles P-C4'-P energy: -22.427 tors. eta vs tors. theta energy: -50.329 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.424 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -572.000054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.000054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.351750 (E_RNA) where: Base-Base interactions energy: -413.547 where: short stacking energy: -153.224 Base-Backbone interact. energy: -0.001 local terms energy: -158.803896 where: bonds (distance) C4'-P energy: -28.248 bonds (distance) P-C4' energy: -26.416 flat angles C4'-P-C4' energy: -26.372 flat angles P-C4'-P energy: -26.865 tors. eta vs tors. theta energy: -50.903 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -565.260488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.260488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.323390 (E_RNA) where: Base-Base interactions energy: -418.750 where: short stacking energy: -158.648 Base-Backbone interact. energy: -0.003 local terms energy: -146.570665 where: bonds (distance) C4'-P energy: -26.952 bonds (distance) P-C4' energy: -21.054 flat angles C4'-P-C4' energy: -28.152 flat angles P-C4'-P energy: -20.882 tors. eta vs tors. theta energy: -49.531 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: 7 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -553.676682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.676682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.831415 (E_RNA) where: Base-Base interactions energy: -417.180 where: short stacking energy: -156.710 Base-Backbone interact. energy: -0.015 local terms energy: -136.635616 where: bonds (distance) C4'-P energy: -20.625 bonds (distance) P-C4' energy: -18.946 flat angles C4'-P-C4' energy: -27.321 flat angles P-C4'-P energy: -21.926 tors. eta vs tors. theta energy: -47.817 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: 241 Temperature: 1.250000 Total energy: -546.924525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.924525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.227926 (E_RNA) where: Base-Base interactions energy: -417.172 where: short stacking energy: -156.950 Base-Backbone interact. energy: -0.001 local terms energy: -130.054808 where: bonds (distance) C4'-P energy: -19.543 bonds (distance) P-C4' energy: -9.359 flat angles C4'-P-C4' energy: -27.841 flat angles P-C4'-P energy: -27.842 tors. eta vs tors. theta energy: -45.471 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: 2 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -542.479714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.479714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.037618 (E_RNA) where: Base-Base interactions energy: -401.209 where: short stacking energy: -155.602 Base-Backbone interact. energy: -0.031 local terms energy: -141.796929 where: bonds (distance) C4'-P energy: -19.619 bonds (distance) P-C4' energy: -27.881 flat angles C4'-P-C4' energy: -26.584 flat angles P-C4'-P energy: -17.630 tors. eta vs tors. theta energy: -50.084 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: 10, replica: 9 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -456.506526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.506526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.635644 (E_RNA) where: Base-Base interactions energy: -334.342 where: short stacking energy: -125.035 Base-Backbone interact. energy: -0.661 local terms energy: -124.632522 where: bonds (distance) C4'-P energy: -17.652 bonds (distance) P-C4' energy: -27.721 flat angles C4'-P-C4' energy: -25.121 flat angles P-C4'-P energy: -14.553 tors. eta vs tors. theta energy: -39.586 Dist. restrs. and SS energy: 3.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -593.430152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.430152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.514894 (E_RNA) where: Base-Base interactions energy: -429.683 where: short stacking energy: -161.356 Base-Backbone interact. energy: -0.001 local terms energy: -163.831133 where: bonds (distance) C4'-P energy: -30.571 bonds (distance) P-C4' energy: -31.287 flat angles C4'-P-C4' energy: -31.644 flat angles P-C4'-P energy: -20.680 tors. eta vs tors. theta energy: -49.650 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -594.444250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.444250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.954253 (E_RNA) where: Base-Base interactions energy: -426.097 where: short stacking energy: -161.932 Base-Backbone interact. energy: -0.002 local terms energy: -168.854687 where: bonds (distance) C4'-P energy: -19.384 bonds (distance) P-C4' energy: -32.828 flat angles C4'-P-C4' energy: -35.234 flat angles P-C4'-P energy: -29.062 tors. eta vs tors. theta energy: -52.347 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -582.996557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.996557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.143449 (E_RNA) where: Base-Base interactions energy: -418.208 where: short stacking energy: -158.918 Base-Backbone interact. energy: -0.001 local terms energy: -164.934248 where: bonds (distance) C4'-P energy: -26.642 bonds (distance) P-C4' energy: -31.743 flat angles C4'-P-C4' energy: -33.043 flat angles P-C4'-P energy: -25.127 tors. eta vs tors. theta energy: -48.378 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -563.018122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.018122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.259921 (E_RNA) where: Base-Base interactions energy: -411.698 where: short stacking energy: -149.699 Base-Backbone interact. energy: -0.041 local terms energy: -151.520640 where: bonds (distance) C4'-P energy: -23.188 bonds (distance) P-C4' energy: -28.270 flat angles C4'-P-C4' energy: -32.397 flat angles P-C4'-P energy: -19.420 tors. eta vs tors. theta energy: -48.246 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -578.055959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.055959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.437038 (E_RNA) where: Base-Base interactions energy: -413.039 where: short stacking energy: -156.494 Base-Backbone interact. energy: -0.002 local terms energy: -165.396286 where: bonds (distance) C4'-P energy: -25.474 bonds (distance) P-C4' energy: -31.151 flat angles C4'-P-C4' energy: -32.752 flat angles P-C4'-P energy: -25.099 tors. eta vs tors. theta energy: -50.920 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -573.912094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.912094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.253396 (E_RNA) where: Base-Base interactions energy: -415.299 where: short stacking energy: -158.571 Base-Backbone interact. energy: -0.000 local terms energy: -158.954478 where: bonds (distance) C4'-P energy: -25.846 bonds (distance) P-C4' energy: -22.901 flat angles C4'-P-C4' energy: -32.967 flat angles P-C4'-P energy: -25.791 tors. eta vs tors. theta energy: -51.449 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -554.463829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.463829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.675951 (E_RNA) where: Base-Base interactions energy: -411.756 where: short stacking energy: -153.084 Base-Backbone interact. energy: -0.001 local terms energy: -142.919252 where: bonds (distance) C4'-P energy: -24.685 bonds (distance) P-C4' energy: -23.056 flat angles C4'-P-C4' energy: -29.082 flat angles P-C4'-P energy: -18.102 tors. eta vs tors. theta energy: -47.994 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -559.946152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.946152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.218525 (E_RNA) where: Base-Base interactions energy: -409.193 where: short stacking energy: -155.504 Base-Backbone interact. energy: -0.082 local terms energy: -150.944170 where: bonds (distance) C4'-P energy: -26.802 bonds (distance) P-C4' energy: -30.074 flat angles C4'-P-C4' energy: -29.744 flat angles P-C4'-P energy: -14.476 tors. eta vs tors. theta energy: -49.848 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -535.898342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.898342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.560563 (E_RNA) where: Base-Base interactions energy: -402.160 where: short stacking energy: -157.553 Base-Backbone interact. energy: -0.002 local terms energy: -134.398660 where: bonds (distance) C4'-P energy: -19.532 bonds (distance) P-C4' energy: -22.759 flat angles C4'-P-C4' energy: -25.921 flat angles P-C4'-P energy: -17.120 tors. eta vs tors. theta energy: -49.068 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: 10, replica: 9 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -461.137211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.137211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.272197 (E_RNA) where: Base-Base interactions energy: -345.213 where: short stacking energy: -129.832 Base-Backbone interact. energy: -0.292 local terms energy: -117.767284 where: bonds (distance) C4'-P energy: -21.296 bonds (distance) P-C4' energy: -15.539 flat angles C4'-P-C4' energy: -26.960 flat angles P-C4'-P energy: -15.140 tors. eta vs tors. theta energy: -38.832 Dist. restrs. and SS energy: 2.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -598.458415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.458415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.633584 (E_RNA) where: Base-Base interactions energy: -432.331 where: short stacking energy: -162.084 Base-Backbone interact. energy: -0.001 local terms energy: -166.301404 where: bonds (distance) C4'-P energy: -31.787 bonds (distance) P-C4' energy: -28.471 flat angles C4'-P-C4' energy: -31.330 flat angles P-C4'-P energy: -23.674 tors. eta vs tors. theta energy: -51.039 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: 10 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -594.699249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.699249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.953245 (E_RNA) where: Base-Base interactions energy: -430.787 where: short stacking energy: -163.921 Base-Backbone interact. energy: -0.002 local terms energy: -164.164942 where: bonds (distance) C4'-P energy: -27.212 bonds (distance) P-C4' energy: -27.986 flat angles C4'-P-C4' energy: -33.091 flat angles P-C4'-P energy: -25.126 tors. eta vs tors. theta energy: -50.749 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -583.482732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.482732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.544682 (E_RNA) where: Base-Base interactions energy: -423.571 where: short stacking energy: -162.786 Base-Backbone interact. energy: -0.001 local terms energy: -159.972809 where: bonds (distance) C4'-P energy: -24.876 bonds (distance) P-C4' energy: -21.698 flat angles C4'-P-C4' energy: -32.959 flat angles P-C4'-P energy: -28.314 tors. eta vs tors. theta energy: -52.126 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: 1 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -578.388678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.388678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.989405 (E_RNA) where: Base-Base interactions energy: -419.819 where: short stacking energy: -160.092 Base-Backbone interact. energy: -0.003 local terms energy: -159.167289 where: bonds (distance) C4'-P energy: -22.939 bonds (distance) P-C4' energy: -26.285 flat angles C4'-P-C4' energy: -32.313 flat angles P-C4'-P energy: -26.575 tors. eta vs tors. theta energy: -51.056 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -574.339051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.339051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.609845 (E_RNA) where: Base-Base interactions energy: -423.706 where: short stacking energy: -160.869 Base-Backbone interact. energy: -0.001 local terms energy: -151.529029 where: bonds (distance) C4'-P energy: -30.291 bonds (distance) P-C4' energy: -19.157 flat angles C4'-P-C4' energy: -32.143 flat angles P-C4'-P energy: -19.292 tors. eta vs tors. theta energy: -50.646 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.626 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -562.537267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.537267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.839282 (E_RNA) where: Base-Base interactions energy: -413.901 where: short stacking energy: -157.122 Base-Backbone interact. energy: -0.001 local terms energy: -148.936731 where: bonds (distance) C4'-P energy: -18.057 bonds (distance) P-C4' energy: -27.253 flat angles C4'-P-C4' energy: -31.901 flat angles P-C4'-P energy: -21.839 tors. eta vs tors. theta energy: -49.887 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: 5 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -555.642274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.642274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.724024 (E_RNA) where: Base-Base interactions energy: -412.784 where: short stacking energy: -154.973 Base-Backbone interact. energy: -0.001 local terms energy: -142.939366 where: bonds (distance) C4'-P energy: -22.231 bonds (distance) P-C4' energy: -17.324 flat angles C4'-P-C4' energy: -33.386 flat angles P-C4'-P energy: -21.929 tors. eta vs tors. theta energy: -48.069 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -561.950008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.950008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.083070 (E_RNA) where: Base-Base interactions energy: -410.925 where: short stacking energy: -155.881 Base-Backbone interact. energy: -0.219 local terms energy: -150.965085 where: bonds (distance) C4'-P energy: -23.225 bonds (distance) P-C4' energy: -25.120 flat angles C4'-P-C4' energy: -30.747 flat angles P-C4'-P energy: -22.604 tors. eta vs tors. theta energy: -49.270 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.026 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -547.172589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.172589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.613005 (E_RNA) where: Base-Base interactions energy: -404.145 where: short stacking energy: -154.471 Base-Backbone interact. energy: -0.004 local terms energy: -143.463584 where: bonds (distance) C4'-P energy: -21.101 bonds (distance) P-C4' energy: -27.726 flat angles C4'-P-C4' energy: -26.623 flat angles P-C4'-P energy: -23.612 tors. eta vs tors. theta energy: -44.401 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -501.833773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.833773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.297211 (E_RNA) where: Base-Base interactions energy: -369.118 where: short stacking energy: -139.583 Base-Backbone interact. energy: 1.374 local terms energy: -134.554113 where: bonds (distance) C4'-P energy: -23.244 bonds (distance) P-C4' energy: -25.325 flat angles C4'-P-C4' energy: -29.709 flat angles P-C4'-P energy: -15.023 tors. eta vs tors. theta energy: -41.253 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: 10 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -597.167906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.167906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.278789 (E_RNA) where: Base-Base interactions energy: -434.062 where: short stacking energy: -163.902 Base-Backbone interact. energy: -0.002 local terms energy: -163.215215 where: bonds (distance) C4'-P energy: -26.359 bonds (distance) P-C4' energy: -27.741 flat angles C4'-P-C4' energy: -34.064 flat angles P-C4'-P energy: -24.423 tors. eta vs tors. theta energy: -50.629 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -589.845465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.845465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.283020 (E_RNA) where: Base-Base interactions energy: -420.105 where: short stacking energy: -162.448 Base-Backbone interact. energy: -0.001 local terms energy: -170.177348 where: bonds (distance) C4'-P energy: -27.860 bonds (distance) P-C4' energy: -29.488 flat angles C4'-P-C4' energy: -34.801 flat angles P-C4'-P energy: -27.792 tors. eta vs tors. theta energy: -50.236 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -580.422394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.422394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.597715 (E_RNA) where: Base-Base interactions energy: -426.765 where: short stacking energy: -157.188 Base-Backbone interact. energy: -0.172 local terms energy: -154.488373 where: bonds (distance) C4'-P energy: -21.185 bonds (distance) P-C4' energy: -28.060 flat angles C4'-P-C4' energy: -31.458 flat angles P-C4'-P energy: -24.451 tors. eta vs tors. theta energy: -49.333 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.828 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -573.528088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.528088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.840246 (E_RNA) where: Base-Base interactions energy: -418.459 where: short stacking energy: -160.527 Base-Backbone interact. energy: -0.001 local terms energy: -155.380542 where: bonds (distance) C4'-P energy: -26.946 bonds (distance) P-C4' energy: -24.715 flat angles C4'-P-C4' energy: -32.321 flat angles P-C4'-P energy: -22.719 tors. eta vs tors. theta energy: -48.680 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -567.426402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.426402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.593741 (E_RNA) where: Base-Base interactions energy: -411.023 where: short stacking energy: -152.898 Base-Backbone interact. energy: -0.005 local terms energy: -156.565861 where: bonds (distance) C4'-P energy: -28.739 bonds (distance) P-C4' energy: -25.424 flat angles C4'-P-C4' energy: -32.486 flat angles P-C4'-P energy: -19.759 tors. eta vs tors. theta energy: -50.157 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -559.889750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.889750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.079896 (E_RNA) where: Base-Base interactions energy: -415.079 where: short stacking energy: -156.661 Base-Backbone interact. energy: -0.002 local terms energy: -144.999293 where: bonds (distance) C4'-P energy: -19.484 bonds (distance) P-C4' energy: -21.212 flat angles C4'-P-C4' energy: -32.238 flat angles P-C4'-P energy: -21.960 tors. eta vs tors. theta energy: -50.105 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -562.465343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.465343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.012570 (E_RNA) where: Base-Base interactions energy: -411.689 where: short stacking energy: -152.979 Base-Backbone interact. energy: -0.124 local terms energy: -151.199132 where: bonds (distance) C4'-P energy: -29.682 bonds (distance) P-C4' energy: -26.056 flat angles C4'-P-C4' energy: -30.898 flat angles P-C4'-P energy: -15.878 tors. eta vs tors. theta energy: -48.685 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -547.158586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.158586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.723567 (E_RNA) where: Base-Base interactions energy: -404.008 where: short stacking energy: -149.234 Base-Backbone interact. energy: -0.271 local terms energy: -145.563987 where: bonds (distance) C4'-P energy: -22.667 bonds (distance) P-C4' energy: -22.827 flat angles C4'-P-C4' energy: -30.053 flat angles P-C4'-P energy: -21.640 tors. eta vs tors. theta energy: -48.376 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.119 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -539.022401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.022401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.513520 (E_RNA) where: Base-Base interactions energy: -411.258 where: short stacking energy: -150.932 Base-Backbone interact. energy: -0.001 local terms energy: -128.253736 where: bonds (distance) C4'-P energy: -20.767 bonds (distance) P-C4' energy: -18.096 flat angles C4'-P-C4' energy: -24.085 flat angles P-C4'-P energy: -18.042 tors. eta vs tors. theta energy: -47.263 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -479.461059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.461059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.120351 (E_RNA) where: Base-Base interactions energy: -354.682 where: short stacking energy: -128.636 Base-Backbone interact. energy: 0.407 local terms energy: -125.844879 where: bonds (distance) C4'-P energy: -17.390 bonds (distance) P-C4' energy: -21.540 flat angles C4'-P-C4' energy: -27.876 flat angles P-C4'-P energy: -17.388 tors. eta vs tors. theta energy: -41.651 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: 1, replica: 10 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -601.230517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.230517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.387166 (E_RNA) where: Base-Base interactions energy: -433.535 where: short stacking energy: -168.935 Base-Backbone interact. energy: -0.000 local terms energy: -167.852011 where: bonds (distance) C4'-P energy: -26.453 bonds (distance) P-C4' energy: -31.287 flat angles C4'-P-C4' energy: -31.281 flat angles P-C4'-P energy: -28.096 tors. eta vs tors. theta energy: -50.735 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -594.213288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.213288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.412523 (E_RNA) where: Base-Base interactions energy: -435.060 where: short stacking energy: -167.303 Base-Backbone interact. energy: -0.246 local terms energy: -159.752906 where: bonds (distance) C4'-P energy: -23.261 bonds (distance) P-C4' energy: -28.269 flat angles C4'-P-C4' energy: -36.317 flat angles P-C4'-P energy: -20.238 tors. eta vs tors. theta energy: -51.669 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.646 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -582.056362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.056362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.185515 (E_RNA) where: Base-Base interactions energy: -424.953 where: short stacking energy: -163.513 Base-Backbone interact. energy: -0.002 local terms energy: -157.230452 where: bonds (distance) C4'-P energy: -21.421 bonds (distance) P-C4' energy: -29.238 flat angles C4'-P-C4' energy: -33.608 flat angles P-C4'-P energy: -22.780 tors. eta vs tors. theta energy: -50.183 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: 3 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -575.360507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.360507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.971691 (E_RNA) where: Base-Base interactions energy: -421.018 where: short stacking energy: -166.694 Base-Backbone interact. energy: -0.011 local terms energy: -154.941991 where: bonds (distance) C4'-P energy: -17.117 bonds (distance) P-C4' energy: -28.272 flat angles C4'-P-C4' energy: -34.267 flat angles P-C4'-P energy: -25.419 tors. eta vs tors. theta energy: -49.867 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: 1 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -563.897437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.897437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.057648 (E_RNA) where: Base-Base interactions energy: -413.130 where: short stacking energy: -154.004 Base-Backbone interact. energy: -0.001 local terms energy: -150.927343 where: bonds (distance) C4'-P energy: -21.354 bonds (distance) P-C4' energy: -27.072 flat angles C4'-P-C4' energy: -33.143 flat angles P-C4'-P energy: -22.832 tors. eta vs tors. theta energy: -46.526 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -562.442711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.442711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.655119 (E_RNA) where: Base-Base interactions energy: -415.114 where: short stacking energy: -160.198 Base-Backbone interact. energy: -0.001 local terms energy: -147.539719 where: bonds (distance) C4'-P energy: -25.765 bonds (distance) P-C4' energy: -29.059 flat angles C4'-P-C4' energy: -28.444 flat angles P-C4'-P energy: -16.704 tors. eta vs tors. theta energy: -47.568 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -559.363721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.363721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.530691 (E_RNA) where: Base-Base interactions energy: -412.987 where: short stacking energy: -153.918 Base-Backbone interact. energy: -0.096 local terms energy: -146.447736 where: bonds (distance) C4'-P energy: -25.395 bonds (distance) P-C4' energy: -25.962 flat angles C4'-P-C4' energy: -27.810 flat angles P-C4'-P energy: -17.172 tors. eta vs tors. theta energy: -50.108 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: 245 Temperature: 1.250000 Total energy: -552.084354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.084354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.337855 (E_RNA) where: Base-Base interactions energy: -402.875 where: short stacking energy: -153.074 Base-Backbone interact. energy: -0.001 local terms energy: -149.462362 where: bonds (distance) C4'-P energy: -25.583 bonds (distance) P-C4' energy: -23.235 flat angles C4'-P-C4' energy: -27.314 flat angles P-C4'-P energy: -26.330 tors. eta vs tors. theta energy: -46.999 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: 7 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -537.899984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.899984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.790467 (E_RNA) where: Base-Base interactions energy: -392.344 where: short stacking energy: -148.760 Base-Backbone interact. energy: -0.003 local terms energy: -148.086366 where: bonds (distance) C4'-P energy: -16.038 bonds (distance) P-C4' energy: -25.694 flat angles C4'-P-C4' energy: -33.796 flat angles P-C4'-P energy: -23.977 tors. eta vs tors. theta energy: -48.582 Dist. restrs. and SS energy: 0.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.643 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -494.938753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.938753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.501221 (E_RNA) where: Base-Base interactions energy: -361.362 where: short stacking energy: -129.846 Base-Backbone interact. energy: 0.095 local terms energy: -134.234377 where: bonds (distance) C4'-P energy: -25.482 bonds (distance) P-C4' energy: -18.933 flat angles C4'-P-C4' energy: -33.025 flat angles P-C4'-P energy: -18.414 tors. eta vs tors. theta energy: -38.381 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -600.902033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.902033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.063320 (E_RNA) where: Base-Base interactions energy: -435.337 where: short stacking energy: -165.891 Base-Backbone interact. energy: -0.001 local terms energy: -166.248933 where: bonds (distance) C4'-P energy: -28.179 bonds (distance) P-C4' energy: -25.912 flat angles C4'-P-C4' energy: -34.996 flat angles P-C4'-P energy: -25.301 tors. eta vs tors. theta energy: -51.861 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.523 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -592.968602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.968602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.139960 (E_RNA) where: Base-Base interactions energy: -430.339 where: short stacking energy: -161.409 Base-Backbone interact. energy: -0.002 local terms energy: -162.798587 where: bonds (distance) C4'-P energy: -27.171 bonds (distance) P-C4' energy: -30.048 flat angles C4'-P-C4' energy: -30.234 flat angles P-C4'-P energy: -26.218 tors. eta vs tors. theta energy: -49.129 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: 3 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -587.974741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.974741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.235279 (E_RNA) where: Base-Base interactions energy: -425.115 where: short stacking energy: -161.801 Base-Backbone interact. energy: -0.289 local terms energy: -162.830723 where: bonds (distance) C4'-P energy: -24.797 bonds (distance) P-C4' energy: -30.941 flat angles C4'-P-C4' energy: -30.971 flat angles P-C4'-P energy: -27.007 tors. eta vs tors. theta energy: -49.114 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -582.502282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.502282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.721272 (E_RNA) where: Base-Base interactions energy: -426.356 where: short stacking energy: -159.850 Base-Backbone interact. energy: -0.008 local terms energy: -156.356683 where: bonds (distance) C4'-P energy: -25.836 bonds (distance) P-C4' energy: -30.636 flat angles C4'-P-C4' energy: -28.407 flat angles P-C4'-P energy: -21.769 tors. eta vs tors. theta energy: -49.709 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -568.126387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.126387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.317564 (E_RNA) where: Base-Base interactions energy: -413.293 where: short stacking energy: -150.284 Base-Backbone interact. energy: -0.047 local terms energy: -154.978348 where: bonds (distance) C4'-P energy: -29.911 bonds (distance) P-C4' energy: -22.380 flat angles C4'-P-C4' energy: -34.252 flat angles P-C4'-P energy: -19.905 tors. eta vs tors. theta energy: -48.531 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -565.280821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.280821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.714319 (E_RNA) where: Base-Base interactions energy: -411.642 where: short stacking energy: -155.136 Base-Backbone interact. energy: -0.010 local terms energy: -154.061751 where: bonds (distance) C4'-P energy: -25.378 bonds (distance) P-C4' energy: -28.015 flat angles C4'-P-C4' energy: -30.143 flat angles P-C4'-P energy: -21.526 tors. eta vs tors. theta energy: -49.000 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -554.072042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.072042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.268739 (E_RNA) where: Base-Base interactions energy: -418.802 where: short stacking energy: -161.550 Base-Backbone interact. energy: -0.239 local terms energy: -135.227665 where: bonds (distance) C4'-P energy: -19.237 bonds (distance) P-C4' energy: -20.202 flat angles C4'-P-C4' energy: -33.932 flat angles P-C4'-P energy: -16.823 tors. eta vs tors. theta energy: -45.033 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -555.182460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.182460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.586605 (E_RNA) where: Base-Base interactions energy: -407.724 where: short stacking energy: -157.980 Base-Backbone interact. energy: -0.577 local terms energy: -147.285581 where: bonds (distance) C4'-P energy: -19.166 bonds (distance) P-C4' energy: -23.958 flat angles C4'-P-C4' energy: -28.487 flat angles P-C4'-P energy: -26.846 tors. eta vs tors. theta energy: -48.829 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -512.857816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.857816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.599679 (E_RNA) where: Base-Base interactions energy: -382.051 where: short stacking energy: -138.471 Base-Backbone interact. energy: 2.681 local terms energy: -134.229434 where: bonds (distance) C4'-P energy: -19.420 bonds (distance) P-C4' energy: -23.492 flat angles C4'-P-C4' energy: -29.100 flat angles P-C4'-P energy: -23.834 tors. eta vs tors. theta energy: -38.383 Dist. restrs. and SS energy: 0.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -534.245468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.245468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.424213 (E_RNA) where: Base-Base interactions energy: -401.635 where: short stacking energy: -145.490 Base-Backbone interact. energy: -0.007 local terms energy: -133.297893 where: bonds (distance) C4'-P energy: -20.677 bonds (distance) P-C4' energy: -22.830 flat angles C4'-P-C4' energy: -25.798 flat angles P-C4'-P energy: -14.601 tors. eta vs tors. theta energy: -49.393 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.515 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -594.721028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.721028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.766144 (E_RNA) where: Base-Base interactions energy: -430.078 where: short stacking energy: -163.210 Base-Backbone interact. energy: -0.001 local terms energy: -164.686969 where: bonds (distance) C4'-P energy: -27.428 bonds (distance) P-C4' energy: -29.163 flat angles C4'-P-C4' energy: -32.576 flat angles P-C4'-P energy: -26.799 tors. eta vs tors. theta energy: -48.720 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -597.391329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.391329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.537985 (E_RNA) where: Base-Base interactions energy: -423.769 where: short stacking energy: -159.611 Base-Backbone interact. energy: -0.005 local terms energy: -173.764153 where: bonds (distance) C4'-P energy: -31.271 bonds (distance) P-C4' energy: -32.938 flat angles C4'-P-C4' energy: -35.616 flat angles P-C4'-P energy: -24.372 tors. eta vs tors. theta energy: -49.567 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -596.254119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.254119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.334522 (E_RNA) where: Base-Base interactions energy: -438.343 where: short stacking energy: -166.187 Base-Backbone interact. energy: -0.000 local terms energy: -157.991093 where: bonds (distance) C4'-P energy: -30.603 bonds (distance) P-C4' energy: -19.176 flat angles C4'-P-C4' energy: -32.578 flat angles P-C4'-P energy: -24.057 tors. eta vs tors. theta energy: -51.577 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -580.754801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.754801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.109542 (E_RNA) where: Base-Base interactions energy: -421.725 where: short stacking energy: -161.692 Base-Backbone interact. energy: -0.001 local terms energy: -160.763003 where: bonds (distance) C4'-P energy: -24.437 bonds (distance) P-C4' energy: -27.938 flat angles C4'-P-C4' energy: -32.780 flat angles P-C4'-P energy: -27.208 tors. eta vs tors. theta energy: -48.399 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.379 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -563.336539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.336539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.489056 (E_RNA) where: Base-Base interactions energy: -416.713 where: short stacking energy: -154.643 Base-Backbone interact. energy: -0.157 local terms energy: -146.619857 where: bonds (distance) C4'-P energy: -20.729 bonds (distance) P-C4' energy: -24.208 flat angles C4'-P-C4' energy: -32.198 flat angles P-C4'-P energy: -20.539 tors. eta vs tors. theta energy: -48.946 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -565.535779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.535779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.856574 (E_RNA) where: Base-Base interactions energy: -411.377 where: short stacking energy: -155.332 Base-Backbone interact. energy: -0.122 local terms energy: -154.356953 where: bonds (distance) C4'-P energy: -24.446 bonds (distance) P-C4' energy: -26.852 flat angles C4'-P-C4' energy: -30.111 flat angles P-C4'-P energy: -22.697 tors. eta vs tors. theta energy: -50.252 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -553.510477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.510477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.763491 (E_RNA) where: Base-Base interactions energy: -412.088 where: short stacking energy: -152.598 Base-Backbone interact. energy: -0.041 local terms energy: -141.634565 where: bonds (distance) C4'-P energy: -19.759 bonds (distance) P-C4' energy: -22.775 flat angles C4'-P-C4' energy: -27.886 flat angles P-C4'-P energy: -21.264 tors. eta vs tors. theta energy: -49.950 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -557.070209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.070209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.505320 (E_RNA) where: Base-Base interactions energy: -409.343 where: short stacking energy: -150.714 Base-Backbone interact. energy: -0.027 local terms energy: -148.135395 where: bonds (distance) C4'-P energy: -24.123 bonds (distance) P-C4' energy: -24.127 flat angles C4'-P-C4' energy: -31.744 flat angles P-C4'-P energy: -18.664 tors. eta vs tors. theta energy: -49.477 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: 9, replica: 9 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -501.336274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.336274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.949415 (E_RNA) where: Base-Base interactions energy: -380.404 where: short stacking energy: -139.688 Base-Backbone interact. energy: 3.453 local terms energy: -124.998371 where: bonds (distance) C4'-P energy: -19.716 bonds (distance) P-C4' energy: -22.343 flat angles C4'-P-C4' energy: -24.654 flat angles P-C4'-P energy: -20.066 tors. eta vs tors. theta energy: -38.219 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -528.327659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.327659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.768851 (E_RNA) where: Base-Base interactions energy: -400.629 where: short stacking energy: -149.566 Base-Backbone interact. energy: -0.009 local terms energy: -129.063336 where: bonds (distance) C4'-P energy: -18.269 bonds (distance) P-C4' energy: -19.564 flat angles C4'-P-C4' energy: -29.179 flat angles P-C4'-P energy: -14.913 tors. eta vs tors. theta energy: -47.139 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.933 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -598.976569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.976569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.143195 (E_RNA) where: Base-Base interactions energy: -434.292 where: short stacking energy: -163.482 Base-Backbone interact. energy: -0.003 local terms energy: -164.848533 where: bonds (distance) C4'-P energy: -29.103 bonds (distance) P-C4' energy: -29.996 flat angles C4'-P-C4' energy: -29.842 flat angles P-C4'-P energy: -25.825 tors. eta vs tors. theta energy: -50.082 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: 248 Temperature: 0.950000 Total energy: -597.990806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.990806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.162111 (E_RNA) where: Base-Base interactions energy: -428.371 where: short stacking energy: -165.207 Base-Backbone interact. energy: -0.066 local terms energy: -169.725884 where: bonds (distance) C4'-P energy: -27.190 bonds (distance) P-C4' energy: -33.912 flat angles C4'-P-C4' energy: -32.757 flat angles P-C4'-P energy: -23.934 tors. eta vs tors. theta energy: -51.933 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -586.542652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.542652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.819849 (E_RNA) where: Base-Base interactions energy: -427.050 where: short stacking energy: -166.411 Base-Backbone interact. energy: -0.006 local terms energy: -159.986546 where: bonds (distance) C4'-P energy: -22.584 bonds (distance) P-C4' energy: -28.919 flat angles C4'-P-C4' energy: -33.627 flat angles P-C4'-P energy: -26.878 tors. eta vs tors. theta energy: -47.978 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.223 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -576.484328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.484328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.813693 (E_RNA) where: Base-Base interactions energy: -422.481 where: short stacking energy: -162.345 Base-Backbone interact. energy: -0.122 local terms energy: -155.132326 where: bonds (distance) C4'-P energy: -32.471 bonds (distance) P-C4' energy: -21.711 flat angles C4'-P-C4' energy: -30.809 flat angles P-C4'-P energy: -22.522 tors. eta vs tors. theta energy: -47.619 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.922 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -570.620054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.620054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.144067 (E_RNA) where: Base-Base interactions energy: -418.000 where: short stacking energy: -159.433 Base-Backbone interact. energy: -0.001 local terms energy: -153.143086 where: bonds (distance) C4'-P energy: -23.025 bonds (distance) P-C4' energy: -26.128 flat angles C4'-P-C4' energy: -30.695 flat angles P-C4'-P energy: -23.306 tors. eta vs tors. theta energy: -49.989 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -575.155839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.155839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.770172 (E_RNA) where: Base-Base interactions energy: -417.169 where: short stacking energy: -159.382 Base-Backbone interact. energy: -0.122 local terms energy: -158.479330 where: bonds (distance) C4'-P energy: -27.284 bonds (distance) P-C4' energy: -26.696 flat angles C4'-P-C4' energy: -31.812 flat angles P-C4'-P energy: -23.352 tors. eta vs tors. theta energy: -49.336 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -557.154275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.154275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.810201 (E_RNA) where: Base-Base interactions energy: -404.950 where: short stacking energy: -153.179 Base-Backbone interact. energy: -0.002 local terms energy: -152.858388 where: bonds (distance) C4'-P energy: -26.727 bonds (distance) P-C4' energy: -32.076 flat angles C4'-P-C4' energy: -27.326 flat angles P-C4'-P energy: -17.824 tors. eta vs tors. theta energy: -48.906 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -557.759894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.759894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.051221 (E_RNA) where: Base-Base interactions energy: -414.500 where: short stacking energy: -156.054 Base-Backbone interact. energy: -0.001 local terms energy: -143.549716 where: bonds (distance) C4'-P energy: -21.846 bonds (distance) P-C4' energy: -19.259 flat angles C4'-P-C4' energy: -28.794 flat angles P-C4'-P energy: -24.996 tors. eta vs tors. theta energy: -48.655 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: 7 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -540.634897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.634897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.254933 (E_RNA) where: Base-Base interactions energy: -398.561 where: short stacking energy: -152.315 Base-Backbone interact. energy: -0.001 local terms energy: -142.692641 where: bonds (distance) C4'-P energy: -15.156 bonds (distance) P-C4' energy: -30.080 flat angles C4'-P-C4' energy: -31.222 flat angles P-C4'-P energy: -17.466 tors. eta vs tors. theta energy: -48.770 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: 10, replica: 9 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -465.276552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.276552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.302440 (E_RNA) where: Base-Base interactions energy: -341.783 where: short stacking energy: -122.257 Base-Backbone interact. energy: -0.915 local terms energy: -126.604190 where: bonds (distance) C4'-P energy: -17.194 bonds (distance) P-C4' energy: -27.760 flat angles C4'-P-C4' energy: -30.297 flat angles P-C4'-P energy: -12.582 tors. eta vs tors. theta energy: -38.773 Dist. restrs. and SS energy: 4.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -597.740093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.740093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.991721 (E_RNA) where: Base-Base interactions energy: -432.406 where: short stacking energy: -162.012 Base-Backbone interact. energy: -0.291 local terms energy: -165.294307 where: bonds (distance) C4'-P energy: -29.422 bonds (distance) P-C4' energy: -29.883 flat angles C4'-P-C4' energy: -31.319 flat angles P-C4'-P energy: -24.261 tors. eta vs tors. theta energy: -50.410 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -601.549708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.549708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.777838 (E_RNA) where: Base-Base interactions energy: -435.548 where: short stacking energy: -164.723 Base-Backbone interact. energy: -0.000 local terms energy: -166.229784 where: bonds (distance) C4'-P energy: -26.493 bonds (distance) P-C4' energy: -30.877 flat angles C4'-P-C4' energy: -35.720 flat angles P-C4'-P energy: -23.039 tors. eta vs tors. theta energy: -50.101 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: 3, replica: 4 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -577.948446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.948446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.101505 (E_RNA) where: Base-Base interactions energy: -423.988 where: short stacking energy: -163.084 Base-Backbone interact. energy: -0.004 local terms energy: -156.282950 where: bonds (distance) C4'-P energy: -24.681 bonds (distance) P-C4' energy: -26.277 flat angles C4'-P-C4' energy: -29.372 flat angles P-C4'-P energy: -25.677 tors. eta vs tors. theta energy: -50.277 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.173 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -577.958190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.958190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.206817 (E_RNA) where: Base-Base interactions energy: -424.670 where: short stacking energy: -161.894 Base-Backbone interact. energy: -0.003 local terms energy: -153.534215 where: bonds (distance) C4'-P energy: -22.416 bonds (distance) P-C4' energy: -24.128 flat angles C4'-P-C4' energy: -32.469 flat angles P-C4'-P energy: -22.612 tors. eta vs tors. theta energy: -51.910 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -572.627040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.627040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.366776 (E_RNA) where: Base-Base interactions energy: -415.496 where: short stacking energy: -157.725 Base-Backbone interact. energy: -0.000 local terms energy: -157.871010 where: bonds (distance) C4'-P energy: -25.030 bonds (distance) P-C4' energy: -27.288 flat angles C4'-P-C4' energy: -32.065 flat angles P-C4'-P energy: -22.929 tors. eta vs tors. theta energy: -50.559 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: 6, replica: 5 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -560.561958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.561958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.916177 (E_RNA) where: Base-Base interactions energy: -417.659 where: short stacking energy: -156.536 Base-Backbone interact. energy: -0.001 local terms energy: -143.482168 where: bonds (distance) C4'-P energy: -22.310 bonds (distance) P-C4' energy: -18.626 flat angles C4'-P-C4' energy: -31.781 flat angles P-C4'-P energy: -21.190 tors. eta vs tors. theta energy: -49.575 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.226 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -569.412730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.412730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.783247 (E_RNA) where: Base-Base interactions energy: -413.497 where: short stacking energy: -153.629 Base-Backbone interact. energy: -0.149 local terms energy: -156.137931 where: bonds (distance) C4'-P energy: -24.233 bonds (distance) P-C4' energy: -28.478 flat angles C4'-P-C4' energy: -32.635 flat angles P-C4'-P energy: -22.009 tors. eta vs tors. theta energy: -48.782 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -554.295788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.295788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.000907 (E_RNA) where: Base-Base interactions energy: -404.943 where: short stacking energy: -155.046 Base-Backbone interact. energy: -0.001 local terms energy: -150.056507 where: bonds (distance) C4'-P energy: -25.252 bonds (distance) P-C4' energy: -26.202 flat angles C4'-P-C4' energy: -28.776 flat angles P-C4'-P energy: -20.881 tors. eta vs tors. theta energy: -48.945 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -541.918351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.918351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.266232 (E_RNA) where: Base-Base interactions energy: -411.751 where: short stacking energy: -160.096 Base-Backbone interact. energy: -0.003 local terms energy: -130.511850 where: bonds (distance) C4'-P energy: -25.166 bonds (distance) P-C4' energy: -16.933 flat angles C4'-P-C4' energy: -28.587 flat angles P-C4'-P energy: -8.802 tors. eta vs tors. theta energy: -51.024 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -472.109232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.109232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.708057 (E_RNA) where: Base-Base interactions energy: -347.175 where: short stacking energy: -125.255 Base-Backbone interact. energy: 1.389 local terms energy: -127.922190 where: bonds (distance) C4'-P energy: -26.632 bonds (distance) P-C4' energy: -18.936 flat angles C4'-P-C4' energy: -23.578 flat angles P-C4'-P energy: -18.629 tors. eta vs tors. theta energy: -40.147 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: 1, replica: 8 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -605.020143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.020143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.152782 (E_RNA) where: Base-Base interactions energy: -433.363 where: short stacking energy: -167.948 Base-Backbone interact. energy: -0.001 local terms energy: -171.788461 where: bonds (distance) C4'-P energy: -31.015 bonds (distance) P-C4' energy: -28.779 flat angles C4'-P-C4' energy: -34.124 flat angles P-C4'-P energy: -26.960 tors. eta vs tors. theta energy: -50.909 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -596.628365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.628365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.743264 (E_RNA) where: Base-Base interactions energy: -428.179 where: short stacking energy: -162.561 Base-Backbone interact. energy: -0.001 local terms energy: -168.562929 where: bonds (distance) C4'-P energy: -27.321 bonds (distance) P-C4' energy: -32.795 flat angles C4'-P-C4' energy: -30.276 flat angles P-C4'-P energy: -26.307 tors. eta vs tors. theta energy: -51.864 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -584.010473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.010473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.105461 (E_RNA) where: Base-Base interactions energy: -424.049 where: short stacking energy: -160.870 Base-Backbone interact. energy: -0.290 local terms energy: -159.964404 where: bonds (distance) C4'-P energy: -32.064 bonds (distance) P-C4' energy: -23.880 flat angles C4'-P-C4' energy: -30.384 flat angles P-C4'-P energy: -25.134 tors. eta vs tors. theta energy: -48.502 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.198 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -582.367180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.367180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.556447 (E_RNA) where: Base-Base interactions energy: -417.822 where: short stacking energy: -156.916 Base-Backbone interact. energy: -0.002 local terms energy: -164.732520 where: bonds (distance) C4'-P energy: -24.681 bonds (distance) P-C4' energy: -28.746 flat angles C4'-P-C4' energy: -33.594 flat angles P-C4'-P energy: -26.533 tors. eta vs tors. theta energy: -51.179 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -581.159465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.159465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.251180 (E_RNA) where: Base-Base interactions energy: -432.186 where: short stacking energy: -162.899 Base-Backbone interact. energy: -0.002 local terms energy: -149.063192 where: bonds (distance) C4'-P energy: -21.299 bonds (distance) P-C4' energy: -22.336 flat angles C4'-P-C4' energy: -35.218 flat angles P-C4'-P energy: -19.639 tors. eta vs tors. theta energy: -50.571 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: 6, replica: 10 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -562.946837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.946837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.345059 (E_RNA) where: Base-Base interactions energy: -412.787 where: short stacking energy: -151.270 Base-Backbone interact. energy: -0.042 local terms energy: -150.515885 where: bonds (distance) C4'-P energy: -24.850 bonds (distance) P-C4' energy: -24.212 flat angles C4'-P-C4' energy: -25.121 flat angles P-C4'-P energy: -24.995 tors. eta vs tors. theta energy: -51.338 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: 1 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -566.593438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.593438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.690344 (E_RNA) where: Base-Base interactions energy: -411.357 where: short stacking energy: -151.571 Base-Backbone interact. energy: -0.001 local terms energy: -155.331801 where: bonds (distance) C4'-P energy: -29.726 bonds (distance) P-C4' energy: -28.191 flat angles C4'-P-C4' energy: -29.779 flat angles P-C4'-P energy: -19.400 tors. eta vs tors. theta energy: -48.235 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: 250 Temperature: 1.250000 Total energy: -538.345298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.345298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.620470 (E_RNA) where: Base-Base interactions energy: -392.992 where: short stacking energy: -146.143 Base-Backbone interact. energy: -0.006 local terms energy: -145.622387 where: bonds (distance) C4'-P energy: -23.701 bonds (distance) P-C4' energy: -28.148 flat angles C4'-P-C4' energy: -23.000 flat angles P-C4'-P energy: -23.909 tors. eta vs tors. theta energy: -46.864 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -536.671191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.671191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.993838 (E_RNA) where: Base-Base interactions energy: -389.946 where: short stacking energy: -145.263 Base-Backbone interact. energy: -0.004 local terms energy: -147.043750 where: bonds (distance) C4'-P energy: -21.306 bonds (distance) P-C4' energy: -21.700 flat angles C4'-P-C4' energy: -32.446 flat angles P-C4'-P energy: -24.427 tors. eta vs tors. theta energy: -47.164 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -472.453568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.453568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.934803 (E_RNA) where: Base-Base interactions energy: -353.705 where: short stacking energy: -125.566 Base-Backbone interact. energy: 0.369 local terms energy: -123.946618 where: bonds (distance) C4'-P energy: -25.134 bonds (distance) P-C4' energy: -21.038 flat angles C4'-P-C4' energy: -22.264 flat angles P-C4'-P energy: -22.035 tors. eta vs tors. theta energy: -33.475 Dist. restrs. and SS energy: 2.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.348 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -597.396716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.396716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.546914 (E_RNA) where: Base-Base interactions energy: -435.013 where: short stacking energy: -167.059 Base-Backbone interact. energy: -0.001 local terms energy: -163.137229 where: bonds (distance) C4'-P energy: -25.026 bonds (distance) P-C4' energy: -28.428 flat angles C4'-P-C4' energy: -33.898 flat angles P-C4'-P energy: -23.973 tors. eta vs tors. theta energy: -51.812 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.605 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -605.260598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.260598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.377073 (E_RNA) where: Base-Base interactions energy: -438.295 where: short stacking energy: -165.881 Base-Backbone interact. energy: -0.008 local terms energy: -167.073773 where: bonds (distance) C4'-P energy: -27.066 bonds (distance) P-C4' energy: -31.644 flat angles C4'-P-C4' energy: -32.944 flat angles P-C4'-P energy: -24.358 tors. eta vs tors. theta energy: -51.062 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -571.596678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.596678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.845591 (E_RNA) where: Base-Base interactions energy: -427.407 where: short stacking energy: -162.760 Base-Backbone interact. energy: -0.010 local terms energy: -144.857524 where: bonds (distance) C4'-P energy: -22.378 bonds (distance) P-C4' energy: -32.707 flat angles C4'-P-C4' energy: -23.120 flat angles P-C4'-P energy: -21.092 tors. eta vs tors. theta energy: -45.560 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.429 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -579.019450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.019450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.669982 (E_RNA) where: Base-Base interactions energy: -423.944 where: short stacking energy: -159.202 Base-Backbone interact. energy: -0.001 local terms energy: -155.724554 where: bonds (distance) C4'-P energy: -23.597 bonds (distance) P-C4' energy: -29.272 flat angles C4'-P-C4' energy: -28.837 flat angles P-C4'-P energy: -22.672 tors. eta vs tors. theta energy: -51.347 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: 4 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -572.220303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.220303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.506198 (E_RNA) where: Base-Base interactions energy: -414.855 where: short stacking energy: -150.866 Base-Backbone interact. energy: -0.001 local terms energy: -157.650428 where: bonds (distance) C4'-P energy: -29.277 bonds (distance) P-C4' energy: -23.754 flat angles C4'-P-C4' energy: -30.649 flat angles P-C4'-P energy: -23.362 tors. eta vs tors. theta energy: -50.608 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -567.270058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.270058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.366723 (E_RNA) where: Base-Base interactions energy: -408.839 where: short stacking energy: -153.401 Base-Backbone interact. energy: -0.001 local terms energy: -158.527094 where: bonds (distance) C4'-P energy: -25.600 bonds (distance) P-C4' energy: -27.171 flat angles C4'-P-C4' energy: -30.000 flat angles P-C4'-P energy: -27.608 tors. eta vs tors. theta energy: -48.149 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -531.616942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.616942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.963819 (E_RNA) where: Base-Base interactions energy: -401.992 where: short stacking energy: -148.692 Base-Backbone interact. energy: -0.002 local terms energy: -129.969499 where: bonds (distance) C4'-P energy: -17.228 bonds (distance) P-C4' energy: -25.510 flat angles C4'-P-C4' energy: -25.752 flat angles P-C4'-P energy: -14.354 tors. eta vs tors. theta energy: -47.125 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: 7 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -553.758590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.758590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.815185 (E_RNA) where: Base-Base interactions energy: -407.781 where: short stacking energy: -156.938 Base-Backbone interact. energy: -0.001 local terms energy: -146.032770 where: bonds (distance) C4'-P energy: -26.118 bonds (distance) P-C4' energy: -26.315 flat angles C4'-P-C4' energy: -29.526 flat angles P-C4'-P energy: -18.289 tors. eta vs tors. theta energy: -45.785 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -532.914007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.914007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.316812 (E_RNA) where: Base-Base interactions energy: -392.145 where: short stacking energy: -143.366 Base-Backbone interact. energy: -0.004 local terms energy: -141.168101 where: bonds (distance) C4'-P energy: -26.087 bonds (distance) P-C4' energy: -13.125 flat angles C4'-P-C4' energy: -31.471 flat angles P-C4'-P energy: -23.562 tors. eta vs tors. theta energy: -46.924 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: 9 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -461.049408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.049408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.332629 (E_RNA) where: Base-Base interactions energy: -348.143 where: short stacking energy: -127.936 Base-Backbone interact. energy: -0.054 local terms energy: -115.135665 where: bonds (distance) C4'-P energy: -15.829 bonds (distance) P-C4' energy: -27.420 flat angles C4'-P-C4' energy: -20.374 flat angles P-C4'-P energy: -10.124 tors. eta vs tors. theta energy: -41.389 Dist. restrs. and SS energy: 2.283 (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: 3 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -595.063165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.063165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.336017 (E_RNA) where: Base-Base interactions energy: -435.309 where: short stacking energy: -167.879 Base-Backbone interact. energy: -0.001 local terms energy: -160.947937 where: bonds (distance) C4'-P energy: -20.989 bonds (distance) P-C4' energy: -32.497 flat angles C4'-P-C4' energy: -31.811 flat angles P-C4'-P energy: -25.193 tors. eta vs tors. theta energy: -50.458 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.922 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -593.215445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.215445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.489901 (E_RNA) where: Base-Base interactions energy: -434.072 where: short stacking energy: -168.401 Base-Backbone interact. energy: -0.122 local terms energy: -159.324605 where: bonds (distance) C4'-P energy: -27.056 bonds (distance) P-C4' energy: -24.350 flat angles C4'-P-C4' energy: -33.675 flat angles P-C4'-P energy: -23.608 tors. eta vs tors. theta energy: -50.635 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.029 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -589.598814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.598814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.826936 (E_RNA) where: Base-Base interactions energy: -427.270 where: short stacking energy: -164.594 Base-Backbone interact. energy: -0.001 local terms energy: -162.556660 where: bonds (distance) C4'-P energy: -25.916 bonds (distance) P-C4' energy: -28.709 flat angles C4'-P-C4' energy: -34.331 flat angles P-C4'-P energy: -22.573 tors. eta vs tors. theta energy: -51.027 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -567.914207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.914207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.772639 (E_RNA) where: Base-Base interactions energy: -411.372 where: short stacking energy: -158.250 Base-Backbone interact. energy: -0.001 local terms energy: -157.400001 where: bonds (distance) C4'-P energy: -28.729 bonds (distance) P-C4' energy: -28.459 flat angles C4'-P-C4' energy: -32.558 flat angles P-C4'-P energy: -19.587 tors. eta vs tors. theta energy: -48.067 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: 10 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -575.481606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.481606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.855828 (E_RNA) where: Base-Base interactions energy: -416.719 where: short stacking energy: -160.656 Base-Backbone interact. energy: -0.338 local terms energy: -158.798460 where: bonds (distance) C4'-P energy: -30.913 bonds (distance) P-C4' energy: -23.129 flat angles C4'-P-C4' energy: -30.343 flat angles P-C4'-P energy: -24.244 tors. eta vs tors. theta energy: -50.170 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -563.652872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.652872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.159990 (E_RNA) where: Base-Base interactions energy: -418.323 where: short stacking energy: -159.328 Base-Backbone interact. energy: -0.002 local terms energy: -145.835278 where: bonds (distance) C4'-P energy: -21.123 bonds (distance) P-C4' energy: -24.672 flat angles C4'-P-C4' energy: -30.418 flat angles P-C4'-P energy: -24.303 tors. eta vs tors. theta energy: -45.319 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -543.011204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.011204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.335425 (E_RNA) where: Base-Base interactions energy: -397.073 where: short stacking energy: -145.301 Base-Backbone interact. energy: -0.004 local terms energy: -146.710466 where: bonds (distance) C4'-P energy: -23.966 bonds (distance) P-C4' energy: -24.642 flat angles C4'-P-C4' energy: -29.074 flat angles P-C4'-P energy: -19.720 tors. eta vs tors. theta energy: -49.308 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.452 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -539.598217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.598217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.014629 (E_RNA) where: Base-Base interactions energy: -399.504 where: short stacking energy: -146.222 Base-Backbone interact. energy: -0.003 local terms energy: -140.507857 where: bonds (distance) C4'-P energy: -21.710 bonds (distance) P-C4' energy: -25.806 flat angles C4'-P-C4' energy: -28.232 flat angles P-C4'-P energy: -16.825 tors. eta vs tors. theta energy: -47.934 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -541.308594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.308594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.566854 (E_RNA) where: Base-Base interactions energy: -397.149 where: short stacking energy: -151.188 Base-Backbone interact. energy: -0.001 local terms energy: -144.417139 where: bonds (distance) C4'-P energy: -25.737 bonds (distance) P-C4' energy: -16.506 flat angles C4'-P-C4' energy: -32.242 flat angles P-C4'-P energy: -17.996 tors. eta vs tors. theta energy: -51.936 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -530.274083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.274083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.614229 (E_RNA) where: Base-Base interactions energy: -390.375 where: short stacking energy: -142.787 Base-Backbone interact. energy: 0.059 local terms energy: -140.297965 where: bonds (distance) C4'-P energy: -23.547 bonds (distance) P-C4' energy: -17.405 flat angles C4'-P-C4' energy: -28.508 flat angles P-C4'-P energy: -22.336 tors. eta vs tors. theta energy: -48.502 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -597.723262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.723262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.097736 (E_RNA) where: Base-Base interactions energy: -428.963 where: short stacking energy: -159.716 Base-Backbone interact. energy: -0.001 local terms energy: -169.712862 where: bonds (distance) C4'-P energy: -24.076 bonds (distance) P-C4' energy: -31.600 flat angles C4'-P-C4' energy: -34.538 flat angles P-C4'-P energy: -27.715 tors. eta vs tors. theta energy: -51.784 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.579 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -588.436563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.436563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.839424 (E_RNA) where: Base-Base interactions energy: -423.961 where: short stacking energy: -158.606 Base-Backbone interact. energy: -0.001 local terms energy: -164.877275 where: bonds (distance) C4'-P energy: -25.320 bonds (distance) P-C4' energy: -29.219 flat angles C4'-P-C4' energy: -35.477 flat angles P-C4'-P energy: -26.410 tors. eta vs tors. theta energy: -48.452 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -585.689846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.689846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.841067 (E_RNA) where: Base-Base interactions energy: -420.287 where: short stacking energy: -159.006 Base-Backbone interact. energy: 0.350 local terms energy: -165.904602 where: bonds (distance) C4'-P energy: -25.541 bonds (distance) P-C4' energy: -31.406 flat angles C4'-P-C4' energy: -30.229 flat angles P-C4'-P energy: -26.887 tors. eta vs tors. theta energy: -51.842 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: 10 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -583.168721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.168721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.356846 (E_RNA) where: Base-Base interactions energy: -426.764 where: short stacking energy: -159.487 Base-Backbone interact. energy: -0.156 local terms energy: -156.436225 where: bonds (distance) C4'-P energy: -22.000 bonds (distance) P-C4' energy: -29.642 flat angles C4'-P-C4' energy: -32.428 flat angles P-C4'-P energy: -21.965 tors. eta vs tors. theta energy: -50.402 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -562.557072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.557072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.670911 (E_RNA) where: Base-Base interactions energy: -416.339 where: short stacking energy: -151.376 Base-Backbone interact. energy: -0.007 local terms energy: -146.324947 where: bonds (distance) C4'-P energy: -21.421 bonds (distance) P-C4' energy: -24.503 flat angles C4'-P-C4' energy: -28.606 flat angles P-C4'-P energy: -21.097 tors. eta vs tors. theta energy: -50.698 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -553.808195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.808195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.017237 (E_RNA) where: Base-Base interactions energy: -395.498 where: short stacking energy: -144.900 Base-Backbone interact. energy: 0.269 local terms energy: -158.788835 where: bonds (distance) C4'-P energy: -26.223 bonds (distance) P-C4' energy: -25.991 flat angles C4'-P-C4' energy: -32.990 flat angles P-C4'-P energy: -23.577 tors. eta vs tors. theta energy: -50.007 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: 253 Temperature: 1.200000 Total energy: -551.409137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.409137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.640956 (E_RNA) where: Base-Base interactions energy: -414.055 where: short stacking energy: -155.893 Base-Backbone interact. energy: -0.576 local terms energy: -137.010123 where: bonds (distance) C4'-P energy: -24.172 bonds (distance) P-C4' energy: -26.233 flat angles C4'-P-C4' energy: -23.701 flat angles P-C4'-P energy: -16.607 tors. eta vs tors. theta energy: -46.297 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -526.730140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.730140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.464605 (E_RNA) where: Base-Base interactions energy: -396.105 where: short stacking energy: -146.444 Base-Backbone interact. energy: -0.001 local terms energy: -131.358364 where: bonds (distance) C4'-P energy: -19.139 bonds (distance) P-C4' energy: -22.313 flat angles C4'-P-C4' energy: -24.617 flat angles P-C4'-P energy: -20.521 tors. eta vs tors. theta energy: -44.769 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: 253 Temperature: 1.300000 Total energy: -548.293715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.293715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.632799 (E_RNA) where: Base-Base interactions energy: -405.775 where: short stacking energy: -154.600 Base-Backbone interact. energy: -0.006 local terms energy: -142.851614 where: bonds (distance) C4'-P energy: -23.901 bonds (distance) P-C4' energy: -25.574 flat angles C4'-P-C4' energy: -24.343 flat angles P-C4'-P energy: -22.221 tors. eta vs tors. theta energy: -46.813 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: 9 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -543.211724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.211724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.624412 (E_RNA) where: Base-Base interactions energy: -398.016 where: short stacking energy: -151.060 Base-Backbone interact. energy: -0.000 local terms energy: -145.608247 where: bonds (distance) C4'-P energy: -28.463 bonds (distance) P-C4' energy: -27.141 flat angles C4'-P-C4' energy: -25.806 flat angles P-C4'-P energy: -18.094 tors. eta vs tors. theta energy: -46.105 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -602.885062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.885062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.318720 (E_RNA) where: Base-Base interactions energy: -432.497 where: short stacking energy: -169.413 Base-Backbone interact. energy: -0.000 local terms energy: -170.820872 where: bonds (distance) C4'-P energy: -29.724 bonds (distance) P-C4' energy: -31.938 flat angles C4'-P-C4' energy: -33.638 flat angles P-C4'-P energy: -24.991 tors. eta vs tors. theta energy: -50.531 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -591.624338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.624338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.017362 (E_RNA) where: Base-Base interactions energy: -422.410 where: short stacking energy: -161.454 Base-Backbone interact. energy: -0.001 local terms energy: -169.606290 where: bonds (distance) C4'-P energy: -30.511 bonds (distance) P-C4' energy: -31.276 flat angles C4'-P-C4' energy: -32.562 flat angles P-C4'-P energy: -23.604 tors. eta vs tors. theta energy: -51.654 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -593.484038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.484038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.604517 (E_RNA) where: Base-Base interactions energy: -436.520 where: short stacking energy: -165.651 Base-Backbone interact. energy: -0.000 local terms energy: -157.084088 where: bonds (distance) C4'-P energy: -26.246 bonds (distance) P-C4' energy: -20.190 flat angles C4'-P-C4' energy: -34.644 flat angles P-C4'-P energy: -25.804 tors. eta vs tors. theta energy: -50.201 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -575.212272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.212272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.509413 (E_RNA) where: Base-Base interactions energy: -419.079 where: short stacking energy: -159.267 Base-Backbone interact. energy: -0.012 local terms energy: -156.418231 where: bonds (distance) C4'-P energy: -29.738 bonds (distance) P-C4' energy: -29.804 flat angles C4'-P-C4' energy: -27.607 flat angles P-C4'-P energy: -19.254 tors. eta vs tors. theta energy: -50.015 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -562.726420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.726420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.910052 (E_RNA) where: Base-Base interactions energy: -396.683 where: short stacking energy: -149.794 Base-Backbone interact. energy: -0.002 local terms energy: -166.225406 where: bonds (distance) C4'-P energy: -33.024 bonds (distance) P-C4' energy: -28.088 flat angles C4'-P-C4' energy: -31.221 flat angles P-C4'-P energy: -24.688 tors. eta vs tors. theta energy: -49.205 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -561.322315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.322315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.676023 (E_RNA) where: Base-Base interactions energy: -417.176 where: short stacking energy: -158.891 Base-Backbone interact. energy: -0.027 local terms energy: -144.472514 where: bonds (distance) C4'-P energy: -27.510 bonds (distance) P-C4' energy: -19.536 flat angles C4'-P-C4' energy: -26.845 flat angles P-C4'-P energy: -21.741 tors. eta vs tors. theta energy: -48.840 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -533.042468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.042468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.731676 (E_RNA) where: Base-Base interactions energy: -402.583 where: short stacking energy: -152.563 Base-Backbone interact. energy: -0.007 local terms energy: -131.142069 where: bonds (distance) C4'-P energy: -20.839 bonds (distance) P-C4' energy: -15.925 flat angles C4'-P-C4' energy: -27.206 flat angles P-C4'-P energy: -21.601 tors. eta vs tors. theta energy: -45.571 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -543.306174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.306174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.680988 (E_RNA) where: Base-Base interactions energy: -399.906 where: short stacking energy: -156.675 Base-Backbone interact. energy: -0.001 local terms energy: -144.097479 where: bonds (distance) C4'-P energy: -21.460 bonds (distance) P-C4' energy: -21.797 flat angles C4'-P-C4' energy: -30.468 flat angles P-C4'-P energy: -22.548 tors. eta vs tors. theta energy: -47.825 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.323 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -553.817151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.817151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.814989 (E_RNA) where: Base-Base interactions energy: -405.340 where: short stacking energy: -155.886 Base-Backbone interact. energy: -0.000 local terms energy: -149.474776 where: bonds (distance) C4'-P energy: -26.446 bonds (distance) P-C4' energy: -20.715 flat angles C4'-P-C4' energy: -30.504 flat angles P-C4'-P energy: -21.555 tors. eta vs tors. theta energy: -50.254 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: 6 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -528.101429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.101429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.604893 (E_RNA) where: Base-Base interactions energy: -389.216 where: short stacking energy: -150.501 Base-Backbone interact. energy: -0.022 local terms energy: -139.366990 where: bonds (distance) C4'-P energy: -21.168 bonds (distance) P-C4' energy: -23.339 flat angles C4'-P-C4' energy: -28.477 flat angles P-C4'-P energy: -17.373 tors. eta vs tors. theta energy: -49.010 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: 1, replica: 5 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -605.500826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.500826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.643538 (E_RNA) where: Base-Base interactions energy: -435.717 where: short stacking energy: -164.999 Base-Backbone interact. energy: -0.000 local terms energy: -169.925821 where: bonds (distance) C4'-P energy: -29.679 bonds (distance) P-C4' energy: -32.465 flat angles C4'-P-C4' energy: -33.563 flat angles P-C4'-P energy: -23.538 tors. eta vs tors. theta energy: -50.680 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -592.421263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.421263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.583463 (E_RNA) where: Base-Base interactions energy: -418.654 where: short stacking energy: -157.933 Base-Backbone interact. energy: -0.000 local terms energy: -173.929528 where: bonds (distance) C4'-P energy: -30.105 bonds (distance) P-C4' energy: -29.850 flat angles C4'-P-C4' energy: -34.647 flat angles P-C4'-P energy: -27.002 tors. eta vs tors. theta energy: -52.326 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -587.830572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.830572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.040208 (E_RNA) where: Base-Base interactions energy: -422.780 where: short stacking energy: -160.861 Base-Backbone interact. energy: -0.002 local terms energy: -165.258117 where: bonds (distance) C4'-P energy: -28.491 bonds (distance) P-C4' energy: -28.614 flat angles C4'-P-C4' energy: -30.390 flat angles P-C4'-P energy: -25.565 tors. eta vs tors. theta energy: -52.197 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -570.906417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.906417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.190683 (E_RNA) where: Base-Base interactions energy: -422.793 where: short stacking energy: -159.470 Base-Backbone interact. energy: -0.008 local terms energy: -148.390113 where: bonds (distance) C4'-P energy: -25.062 bonds (distance) P-C4' energy: -25.252 flat angles C4'-P-C4' energy: -31.759 flat angles P-C4'-P energy: -20.311 tors. eta vs tors. theta energy: -46.007 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -569.007792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.007792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.398492 (E_RNA) where: Base-Base interactions energy: -419.139 where: short stacking energy: -159.205 Base-Backbone interact. energy: -0.042 local terms energy: -150.218216 where: bonds (distance) C4'-P energy: -18.642 bonds (distance) P-C4' energy: -32.020 flat angles C4'-P-C4' energy: -28.787 flat angles P-C4'-P energy: -21.911 tors. eta vs tors. theta energy: -48.858 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: 255 Temperature: 1.150000 Total energy: -565.609525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.609525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.659659 (E_RNA) where: Base-Base interactions energy: -413.810 where: short stacking energy: -153.903 Base-Backbone interact. energy: -0.044 local terms energy: -151.805573 where: bonds (distance) C4'-P energy: -24.436 bonds (distance) P-C4' energy: -24.831 flat angles C4'-P-C4' energy: -30.165 flat angles P-C4'-P energy: -24.184 tors. eta vs tors. theta energy: -48.189 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -536.019048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.019048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.391312 (E_RNA) where: Base-Base interactions energy: -402.032 where: short stacking energy: -152.569 Base-Backbone interact. energy: -0.004 local terms energy: -134.355405 where: bonds (distance) C4'-P energy: -19.949 bonds (distance) P-C4' energy: -22.595 flat angles C4'-P-C4' energy: -25.370 flat angles P-C4'-P energy: -20.771 tors. eta vs tors. theta energy: -45.671 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -557.702590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.702590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.201693 (E_RNA) where: Base-Base interactions energy: -403.271 where: short stacking energy: -156.724 Base-Backbone interact. energy: -0.176 local terms energy: -154.754223 where: bonds (distance) C4'-P energy: -25.651 bonds (distance) P-C4' energy: -23.426 flat angles C4'-P-C4' energy: -31.174 flat angles P-C4'-P energy: -22.958 tors. eta vs tors. theta energy: -51.545 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -542.503992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.503992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.757643 (E_RNA) where: Base-Base interactions energy: -392.887 where: short stacking energy: -153.105 Base-Backbone interact. energy: -0.633 local terms energy: -150.414229 where: bonds (distance) C4'-P energy: -20.901 bonds (distance) P-C4' energy: -23.933 flat angles C4'-P-C4' energy: -31.211 flat angles P-C4'-P energy: -25.008 tors. eta vs tors. theta energy: -49.361 Dist. restrs. and SS energy: 1.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.176 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -522.876903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.876903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.640977 (E_RNA) where: Base-Base interactions energy: -382.700 where: short stacking energy: -145.436 Base-Backbone interact. energy: -0.003 local terms energy: -140.937872 where: bonds (distance) C4'-P energy: -19.201 bonds (distance) P-C4' energy: -22.149 flat angles C4'-P-C4' energy: -27.855 flat angles P-C4'-P energy: -24.306 tors. eta vs tors. theta energy: -47.427 Dist. restrs. and SS energy: 0.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -592.841091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.841091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.943890 (E_RNA) where: Base-Base interactions energy: -436.732 where: short stacking energy: -167.350 Base-Backbone interact. energy: -0.001 local terms energy: -156.210842 where: bonds (distance) C4'-P energy: -26.996 bonds (distance) P-C4' energy: -25.004 flat angles C4'-P-C4' energy: -32.439 flat angles P-C4'-P energy: -25.312 tors. eta vs tors. theta energy: -46.460 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: 5 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -594.904540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.904540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.275284 (E_RNA) where: Base-Base interactions energy: -424.580 where: short stacking energy: -160.210 Base-Backbone interact. energy: -0.001 local terms energy: -170.693767 where: bonds (distance) C4'-P energy: -28.946 bonds (distance) P-C4' energy: -30.333 flat angles C4'-P-C4' energy: -33.587 flat angles P-C4'-P energy: -27.153 tors. eta vs tors. theta energy: -50.674 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -597.410098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.410098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.662415 (E_RNA) where: Base-Base interactions energy: -433.491 where: short stacking energy: -167.669 Base-Backbone interact. energy: -0.005 local terms energy: -164.166663 where: bonds (distance) C4'-P energy: -30.442 bonds (distance) P-C4' energy: -24.920 flat angles C4'-P-C4' energy: -33.818 flat angles P-C4'-P energy: -24.705 tors. eta vs tors. theta energy: -50.282 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -580.492212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.492212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.213591 (E_RNA) where: Base-Base interactions energy: -418.201 where: short stacking energy: -162.715 Base-Backbone interact. energy: -0.001 local terms energy: -163.012231 where: bonds (distance) C4'-P energy: -28.755 bonds (distance) P-C4' energy: -28.274 flat angles C4'-P-C4' energy: -33.316 flat angles P-C4'-P energy: -22.267 tors. eta vs tors. theta energy: -50.399 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -577.945742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.945742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.042155 (E_RNA) where: Base-Base interactions energy: -414.198 where: short stacking energy: -161.515 Base-Backbone interact. energy: -0.650 local terms energy: -164.194549 where: bonds (distance) C4'-P energy: -32.117 bonds (distance) P-C4' energy: -26.256 flat angles C4'-P-C4' energy: -35.095 flat angles P-C4'-P energy: -21.329 tors. eta vs tors. theta energy: -49.397 Dist. restrs. and SS energy: 1.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -567.692012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.692012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.028558 (E_RNA) where: Base-Base interactions energy: -421.351 where: short stacking energy: -156.140 Base-Backbone interact. energy: -0.608 local terms energy: -146.195209 where: bonds (distance) C4'-P energy: -22.063 bonds (distance) P-C4' energy: -24.817 flat angles C4'-P-C4' energy: -32.518 flat angles P-C4'-P energy: -17.939 tors. eta vs tors. theta energy: -48.858 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.126 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -559.057499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.057499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.610511 (E_RNA) where: Base-Base interactions energy: -396.417 where: short stacking energy: -152.588 Base-Backbone interact. energy: -0.021 local terms energy: -163.173052 where: bonds (distance) C4'-P energy: -29.328 bonds (distance) P-C4' energy: -31.814 flat angles C4'-P-C4' energy: -29.307 flat angles P-C4'-P energy: -25.125 tors. eta vs tors. theta energy: -47.599 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: 8, replica: 1 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -544.646207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.646207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.057218 (E_RNA) where: Base-Base interactions energy: -406.450 where: short stacking energy: -157.635 Base-Backbone interact. energy: -0.001 local terms energy: -138.605720 where: bonds (distance) C4'-P energy: -14.697 bonds (distance) P-C4' energy: -27.864 flat angles C4'-P-C4' energy: -25.923 flat angles P-C4'-P energy: -21.004 tors. eta vs tors. theta energy: -49.117 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -533.828478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.828478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.077504 (E_RNA) where: Base-Base interactions energy: -396.934 where: short stacking energy: -147.909 Base-Backbone interact. energy: -0.013 local terms energy: -137.130336 where: bonds (distance) C4'-P energy: -15.616 bonds (distance) P-C4' energy: -29.715 flat angles C4'-P-C4' energy: -22.135 flat angles P-C4'-P energy: -22.931 tors. eta vs tors. theta energy: -46.733 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -522.726790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.726790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.810799 (E_RNA) where: Base-Base interactions energy: -394.333 where: short stacking energy: -143.586 Base-Backbone interact. energy: -0.003 local terms energy: -128.474200 where: bonds (distance) C4'-P energy: -23.310 bonds (distance) P-C4' energy: -12.834 flat angles C4'-P-C4' energy: -24.147 flat angles P-C4'-P energy: -21.818 tors. eta vs tors. theta energy: -46.366 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -588.225597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.225597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.304226 (E_RNA) where: Base-Base interactions energy: -429.466 where: short stacking energy: -164.845 Base-Backbone interact. energy: -0.009 local terms energy: -159.910302 where: bonds (distance) C4'-P energy: -26.199 bonds (distance) P-C4' energy: -28.813 flat angles C4'-P-C4' energy: -32.529 flat angles P-C4'-P energy: -24.073 tors. eta vs tors. theta energy: -48.297 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.081 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -597.024649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.024649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.185750 (E_RNA) where: Base-Base interactions energy: -434.133 where: short stacking energy: -164.767 Base-Backbone interact. energy: -0.002 local terms energy: -163.051178 where: bonds (distance) C4'-P energy: -25.990 bonds (distance) P-C4' energy: -32.653 flat angles C4'-P-C4' energy: -32.787 flat angles P-C4'-P energy: -20.707 tors. eta vs tors. theta energy: -50.914 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -586.800976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.800976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.899322 (E_RNA) where: Base-Base interactions energy: -431.009 where: short stacking energy: -164.215 Base-Backbone interact. energy: -0.000 local terms energy: -155.890029 where: bonds (distance) C4'-P energy: -28.538 bonds (distance) P-C4' energy: -24.970 flat angles C4'-P-C4' energy: -32.105 flat angles P-C4'-P energy: -24.188 tors. eta vs tors. theta energy: -46.089 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -579.348837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.348837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.593072 (E_RNA) where: Base-Base interactions energy: -427.193 where: short stacking energy: -165.196 Base-Backbone interact. energy: -0.002 local terms energy: -152.398065 where: bonds (distance) C4'-P energy: -21.775 bonds (distance) P-C4' energy: -26.102 flat angles C4'-P-C4' energy: -30.570 flat angles P-C4'-P energy: -21.427 tors. eta vs tors. theta energy: -52.523 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -578.490812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.490812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.819752 (E_RNA) where: Base-Base interactions energy: -419.340 where: short stacking energy: -160.979 Base-Backbone interact. energy: -0.002 local terms energy: -159.478065 where: bonds (distance) C4'-P energy: -22.129 bonds (distance) P-C4' energy: -29.817 flat angles C4'-P-C4' energy: -32.512 flat angles P-C4'-P energy: -23.861 tors. eta vs tors. theta energy: -51.159 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -569.714637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.714637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.303781 (E_RNA) where: Base-Base interactions energy: -411.668 where: short stacking energy: -155.141 Base-Backbone interact. energy: -0.001 local terms energy: -158.634781 where: bonds (distance) C4'-P energy: -26.195 bonds (distance) P-C4' energy: -22.827 flat angles C4'-P-C4' energy: -31.733 flat angles P-C4'-P energy: -26.051 tors. eta vs tors. theta energy: -51.830 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -558.534541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.534541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.965631 (E_RNA) where: Base-Base interactions energy: -415.303 where: short stacking energy: -160.334 Base-Backbone interact. energy: -0.016 local terms energy: -143.646903 where: bonds (distance) C4'-P energy: -25.984 bonds (distance) P-C4' energy: -21.211 flat angles C4'-P-C4' energy: -23.375 flat angles P-C4'-P energy: -23.403 tors. eta vs tors. theta energy: -49.674 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -533.812779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.812779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.288289 (E_RNA) where: Base-Base interactions energy: -388.323 where: short stacking energy: -144.841 Base-Backbone interact. energy: -0.003 local terms energy: -145.962216 where: bonds (distance) C4'-P energy: -29.588 bonds (distance) P-C4' energy: -23.058 flat angles C4'-P-C4' energy: -28.096 flat angles P-C4'-P energy: -16.230 tors. eta vs tors. theta energy: -48.991 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -548.804197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.804197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.136867 (E_RNA) where: Base-Base interactions energy: -414.164 where: short stacking energy: -158.603 Base-Backbone interact. energy: -0.321 local terms energy: -134.651841 where: bonds (distance) C4'-P energy: -22.087 bonds (distance) P-C4' energy: -13.711 flat angles C4'-P-C4' energy: -26.904 flat angles P-C4'-P energy: -22.482 tors. eta vs tors. theta energy: -49.467 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -512.523125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.523125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.848450 (E_RNA) where: Base-Base interactions energy: -393.283 where: short stacking energy: -147.047 Base-Backbone interact. energy: 2.533 local terms energy: -122.098715 where: bonds (distance) C4'-P energy: -22.425 bonds (distance) P-C4' energy: -10.894 flat angles C4'-P-C4' energy: -26.084 flat angles P-C4'-P energy: -16.596 tors. eta vs tors. theta energy: -46.099 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -598.502068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.502068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.540149 (E_RNA) where: Base-Base interactions energy: -435.190 where: short stacking energy: -167.208 Base-Backbone interact. energy: -0.001 local terms energy: -163.784219 where: bonds (distance) C4'-P energy: -21.783 bonds (distance) P-C4' energy: -31.882 flat angles C4'-P-C4' energy: -34.268 flat angles P-C4'-P energy: -26.438 tors. eta vs tors. theta energy: -49.413 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.435 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -583.275656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.275656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.881544 (E_RNA) where: Base-Base interactions energy: -428.764 where: short stacking energy: -167.109 Base-Backbone interact. energy: -0.001 local terms energy: -155.738057 where: bonds (distance) C4'-P energy: -29.799 bonds (distance) P-C4' energy: -22.531 flat angles C4'-P-C4' energy: -30.122 flat angles P-C4'-P energy: -25.028 tors. eta vs tors. theta energy: -48.258 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.621 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -588.624553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.624553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.783133 (E_RNA) where: Base-Base interactions energy: -423.410 where: short stacking energy: -163.280 Base-Backbone interact. energy: -0.001 local terms energy: -165.371997 where: bonds (distance) C4'-P energy: -30.776 bonds (distance) P-C4' energy: -29.929 flat angles C4'-P-C4' energy: -31.167 flat angles P-C4'-P energy: -24.230 tors. eta vs tors. theta energy: -49.269 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -584.985253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.985253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.402297 (E_RNA) where: Base-Base interactions energy: -424.002 where: short stacking energy: -161.027 Base-Backbone interact. energy: -0.216 local terms energy: -161.184337 where: bonds (distance) C4'-P energy: -24.244 bonds (distance) P-C4' energy: -25.485 flat angles C4'-P-C4' energy: -33.617 flat angles P-C4'-P energy: -26.492 tors. eta vs tors. theta energy: -51.347 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -579.272785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.272785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.441784 (E_RNA) where: Base-Base interactions energy: -426.831 where: short stacking energy: -161.168 Base-Backbone interact. energy: -0.001 local terms energy: -152.610310 where: bonds (distance) C4'-P energy: -24.250 bonds (distance) P-C4' energy: -26.142 flat angles C4'-P-C4' energy: -31.258 flat angles P-C4'-P energy: -21.924 tors. eta vs tors. theta energy: -49.036 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -570.253529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.253529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.734172 (E_RNA) where: Base-Base interactions energy: -420.190 where: short stacking energy: -159.742 Base-Backbone interact. energy: -0.134 local terms energy: -150.410720 where: bonds (distance) C4'-P energy: -24.669 bonds (distance) P-C4' energy: -24.394 flat angles C4'-P-C4' energy: -28.094 flat angles P-C4'-P energy: -24.476 tors. eta vs tors. theta energy: -48.778 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: 4 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -552.365207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.365207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.654468 (E_RNA) where: Base-Base interactions energy: -404.264 where: short stacking energy: -144.646 Base-Backbone interact. energy: -0.002 local terms energy: -148.766993 where: bonds (distance) C4'-P energy: -20.696 bonds (distance) P-C4' energy: -27.219 flat angles C4'-P-C4' energy: -30.281 flat angles P-C4'-P energy: -21.187 tors. eta vs tors. theta energy: -49.384 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.378 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -541.348970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.348970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.559009 (E_RNA) where: Base-Base interactions energy: -389.074 where: short stacking energy: -141.577 Base-Backbone interact. energy: -0.007 local terms energy: -152.477865 where: bonds (distance) C4'-P energy: -22.033 bonds (distance) P-C4' energy: -32.545 flat angles C4'-P-C4' energy: -30.297 flat angles P-C4'-P energy: -21.645 tors. eta vs tors. theta energy: -45.957 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -545.599115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.599115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.986210 (E_RNA) where: Base-Base interactions energy: -403.093 where: short stacking energy: -153.270 Base-Backbone interact. energy: -0.002 local terms energy: -142.890818 where: bonds (distance) C4'-P energy: -17.673 bonds (distance) P-C4' energy: -26.323 flat angles C4'-P-C4' energy: -29.978 flat angles P-C4'-P energy: -21.778 tors. eta vs tors. theta energy: -47.138 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -521.791685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.791685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.405290 (E_RNA) where: Base-Base interactions energy: -392.585 where: short stacking energy: -145.956 Base-Backbone interact. energy: -0.005 local terms energy: -130.072579 where: bonds (distance) C4'-P energy: -21.739 bonds (distance) P-C4' energy: -21.030 flat angles C4'-P-C4' energy: -23.098 flat angles P-C4'-P energy: -20.692 tors. eta vs tors. theta energy: -43.514 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.257 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -609.235165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.235165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.579130 (E_RNA) where: Base-Base interactions energy: -441.087 where: short stacking energy: -169.198 Base-Backbone interact. energy: -0.001 local terms energy: -168.491215 where: bonds (distance) C4'-P energy: -30.333 bonds (distance) P-C4' energy: -29.594 flat angles C4'-P-C4' energy: -33.050 flat angles P-C4'-P energy: -26.414 tors. eta vs tors. theta energy: -49.101 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -593.783892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.783892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.973629 (E_RNA) where: Base-Base interactions energy: -430.487 where: short stacking energy: -161.785 Base-Backbone interact. energy: -0.002 local terms energy: -163.484353 where: bonds (distance) C4'-P energy: -32.174 bonds (distance) P-C4' energy: -22.901 flat angles C4'-P-C4' energy: -34.418 flat angles P-C4'-P energy: -23.377 tors. eta vs tors. theta energy: -50.613 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -584.342824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.342824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.493838 (E_RNA) where: Base-Base interactions energy: -421.347 where: short stacking energy: -158.515 Base-Backbone interact. energy: -0.002 local terms energy: -163.144636 where: bonds (distance) C4'-P energy: -29.499 bonds (distance) P-C4' energy: -28.871 flat angles C4'-P-C4' energy: -34.174 flat angles P-C4'-P energy: -21.562 tors. eta vs tors. theta energy: -49.038 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: 9 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -580.052849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.052849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.256954 (E_RNA) where: Base-Base interactions energy: -423.994 where: short stacking energy: -163.270 Base-Backbone interact. energy: -0.007 local terms energy: -156.256015 where: bonds (distance) C4'-P energy: -29.829 bonds (distance) P-C4' energy: -22.247 flat angles C4'-P-C4' energy: -32.178 flat angles P-C4'-P energy: -22.136 tors. eta vs tors. theta energy: -49.867 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: 5 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -575.703816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.703816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.800737 (E_RNA) where: Base-Base interactions energy: -430.800 where: short stacking energy: -165.714 Base-Backbone interact. energy: -0.001 local terms energy: -145.000121 where: bonds (distance) C4'-P energy: -19.207 bonds (distance) P-C4' energy: -24.844 flat angles C4'-P-C4' energy: -31.608 flat angles P-C4'-P energy: -20.928 tors. eta vs tors. theta energy: -48.413 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: 6, replica: 4 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -572.471853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.471853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.552354 (E_RNA) where: Base-Base interactions energy: -418.829 where: short stacking energy: -156.694 Base-Backbone interact. energy: 0.137 local terms energy: -153.860452 where: bonds (distance) C4'-P energy: -26.535 bonds (distance) P-C4' energy: -25.977 flat angles C4'-P-C4' energy: -31.245 flat angles P-C4'-P energy: -20.459 tors. eta vs tors. theta energy: -49.645 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -562.201703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.201703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.564386 (E_RNA) where: Base-Base interactions energy: -405.575 where: short stacking energy: -149.652 Base-Backbone interact. energy: -0.002 local terms energy: -156.988294 where: bonds (distance) C4'-P energy: -23.299 bonds (distance) P-C4' energy: -27.850 flat angles C4'-P-C4' energy: -32.116 flat angles P-C4'-P energy: -22.025 tors. eta vs tors. theta energy: -51.698 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: 8, replica: 1 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -561.961707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.961707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.226805 (E_RNA) where: Base-Base interactions energy: -411.676 where: short stacking energy: -155.376 Base-Backbone interact. energy: -0.010 local terms energy: -150.540699 where: bonds (distance) C4'-P energy: -16.837 bonds (distance) P-C4' energy: -27.793 flat angles C4'-P-C4' energy: -31.950 flat angles P-C4'-P energy: -25.430 tors. eta vs tors. theta energy: -48.531 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -519.670791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.670791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.021815 (E_RNA) where: Base-Base interactions energy: -391.884 where: short stacking energy: -143.249 Base-Backbone interact. energy: -0.012 local terms energy: -128.125065 where: bonds (distance) C4'-P energy: -22.897 bonds (distance) P-C4' energy: -26.135 flat angles C4'-P-C4' energy: -17.331 flat angles P-C4'-P energy: -14.468 tors. eta vs tors. theta energy: -47.294 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -525.988843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.988843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.293296 (E_RNA) where: Base-Base interactions energy: -394.262 where: short stacking energy: -145.215 Base-Backbone interact. energy: 0.009 local terms energy: -132.039686 where: bonds (distance) C4'-P energy: -17.360 bonds (distance) P-C4' energy: -23.993 flat angles C4'-P-C4' energy: -27.598 flat angles P-C4'-P energy: -17.021 tors. eta vs tors. theta energy: -46.069 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: 1, replica: 3 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -591.390783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.390783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.400081 (E_RNA) where: Base-Base interactions energy: -428.197 where: short stacking energy: -165.647 Base-Backbone interact. energy: -0.241 local terms energy: -162.962164 where: bonds (distance) C4'-P energy: -27.444 bonds (distance) P-C4' energy: -28.726 flat angles C4'-P-C4' energy: -33.558 flat angles P-C4'-P energy: -24.873 tors. eta vs tors. theta energy: -48.361 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -591.949922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.949922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.188524 (E_RNA) where: Base-Base interactions energy: -423.219 where: short stacking energy: -156.487 Base-Backbone interact. energy: -0.004 local terms energy: -168.965834 where: bonds (distance) C4'-P energy: -25.873 bonds (distance) P-C4' energy: -31.575 flat angles C4'-P-C4' energy: -30.594 flat angles P-C4'-P energy: -29.247 tors. eta vs tors. theta energy: -51.676 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -590.810918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.810918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.021552 (E_RNA) where: Base-Base interactions energy: -431.759 where: short stacking energy: -163.257 Base-Backbone interact. energy: -0.000 local terms energy: -159.261654 where: bonds (distance) C4'-P energy: -23.589 bonds (distance) P-C4' energy: -26.408 flat angles C4'-P-C4' energy: -32.273 flat angles P-C4'-P energy: -26.330 tors. eta vs tors. theta energy: -50.661 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -579.797006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.797006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.098759 (E_RNA) where: Base-Base interactions energy: -422.133 where: short stacking energy: -165.037 Base-Backbone interact. energy: -0.001 local terms energy: -157.964256 where: bonds (distance) C4'-P energy: -23.393 bonds (distance) P-C4' energy: -30.594 flat angles C4'-P-C4' energy: -30.500 flat angles P-C4'-P energy: -22.788 tors. eta vs tors. theta energy: -50.688 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -572.533280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.533280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.814525 (E_RNA) where: Base-Base interactions energy: -413.731 where: short stacking energy: -153.479 Base-Backbone interact. energy: -0.003 local terms energy: -159.079831 where: bonds (distance) C4'-P energy: -22.162 bonds (distance) P-C4' energy: -30.550 flat angles C4'-P-C4' energy: -30.913 flat angles P-C4'-P energy: -24.962 tors. eta vs tors. theta energy: -50.493 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -556.870835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.870835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.125732 (E_RNA) where: Base-Base interactions energy: -413.274 where: short stacking energy: -156.444 Base-Backbone interact. energy: -0.001 local terms energy: -143.850333 where: bonds (distance) C4'-P energy: -27.159 bonds (distance) P-C4' energy: -17.421 flat angles C4'-P-C4' energy: -28.034 flat angles P-C4'-P energy: -23.878 tors. eta vs tors. theta energy: -47.358 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: 2 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -555.465668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.465668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.990415 (E_RNA) where: Base-Base interactions energy: -402.871 where: short stacking energy: -150.823 Base-Backbone interact. energy: -0.166 local terms energy: -152.953991 where: bonds (distance) C4'-P energy: -23.341 bonds (distance) P-C4' energy: -27.863 flat angles C4'-P-C4' energy: -30.151 flat angles P-C4'-P energy: -19.260 tors. eta vs tors. theta energy: -52.339 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -556.219443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.219443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.027803 (E_RNA) where: Base-Base interactions energy: -412.356 where: short stacking energy: -158.964 Base-Backbone interact. energy: -0.001 local terms energy: -144.670979 where: bonds (distance) C4'-P energy: -24.450 bonds (distance) P-C4' energy: -20.555 flat angles C4'-P-C4' energy: -27.689 flat angles P-C4'-P energy: -22.680 tors. eta vs tors. theta energy: -49.297 Dist. restrs. and SS energy: 0.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -523.509009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.509009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.203877 (E_RNA) where: Base-Base interactions energy: -382.573 where: short stacking energy: -144.792 Base-Backbone interact. energy: -0.349 local terms energy: -142.230141 where: bonds (distance) C4'-P energy: -24.157 bonds (distance) P-C4' energy: -20.585 flat angles C4'-P-C4' energy: -27.791 flat angles P-C4'-P energy: -23.807 tors. eta vs tors. theta energy: -45.890 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.948 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -489.029452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.029452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.729940 (E_RNA) where: Base-Base interactions energy: -376.984 where: short stacking energy: -139.543 Base-Backbone interact. energy: -0.162 local terms energy: -112.584153 where: bonds (distance) C4'-P energy: -7.275 bonds (distance) P-C4' energy: -15.831 flat angles C4'-P-C4' energy: -27.375 flat angles P-C4'-P energy: -18.195 tors. eta vs tors. theta energy: -43.908 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: 3 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -595.523650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.523650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.143927 (E_RNA) where: Base-Base interactions energy: -429.055 where: short stacking energy: -165.841 Base-Backbone interact. energy: -0.001 local terms energy: -167.439701 where: bonds (distance) C4'-P energy: -28.726 bonds (distance) P-C4' energy: -30.736 flat angles C4'-P-C4' energy: -31.183 flat angles P-C4'-P energy: -26.472 tors. eta vs tors. theta energy: -50.323 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.351 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -591.570782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.570782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.674821 (E_RNA) where: Base-Base interactions energy: -435.292 where: short stacking energy: -165.220 Base-Backbone interact. energy: 1.895 local terms energy: -158.277959 where: bonds (distance) C4'-P energy: -24.871 bonds (distance) P-C4' energy: -28.571 flat angles C4'-P-C4' energy: -29.024 flat angles P-C4'-P energy: -25.641 tors. eta vs tors. theta energy: -50.170 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -589.005402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.005402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.276220 (E_RNA) where: Base-Base interactions energy: -427.344 where: short stacking energy: -165.842 Base-Backbone interact. energy: -0.003 local terms energy: -161.929656 where: bonds (distance) C4'-P energy: -27.242 bonds (distance) P-C4' energy: -25.455 flat angles C4'-P-C4' energy: -34.818 flat angles P-C4'-P energy: -25.304 tors. eta vs tors. theta energy: -49.109 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: 4, replica: 8 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -579.209807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.209807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.439193 (E_RNA) where: Base-Base interactions energy: -425.758 where: short stacking energy: -157.412 Base-Backbone interact. energy: -0.046 local terms energy: -154.800128 where: bonds (distance) C4'-P energy: -26.599 bonds (distance) P-C4' energy: -23.054 flat angles C4'-P-C4' energy: -31.674 flat angles P-C4'-P energy: -22.036 tors. eta vs tors. theta energy: -51.437 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.165 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -572.424489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.424489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.654202 (E_RNA) where: Base-Base interactions energy: -421.093 where: short stacking energy: -161.257 Base-Backbone interact. energy: -0.006 local terms energy: -151.554465 where: bonds (distance) C4'-P energy: -26.901 bonds (distance) P-C4' energy: -25.581 flat angles C4'-P-C4' energy: -30.616 flat angles P-C4'-P energy: -19.623 tors. eta vs tors. theta energy: -48.832 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -554.888813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.888813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.123487 (E_RNA) where: Base-Base interactions energy: -405.177 where: short stacking energy: -156.787 Base-Backbone interact. energy: -0.014 local terms energy: -149.933358 where: bonds (distance) C4'-P energy: -25.415 bonds (distance) P-C4' energy: -21.456 flat angles C4'-P-C4' energy: -31.949 flat angles P-C4'-P energy: -21.091 tors. eta vs tors. theta energy: -50.023 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: 5 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -558.720634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.720634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.833853 (E_RNA) where: Base-Base interactions energy: -416.189 where: short stacking energy: -154.739 Base-Backbone interact. energy: 0.086 local terms energy: -142.731015 where: bonds (distance) C4'-P energy: -19.718 bonds (distance) P-C4' energy: -25.677 flat angles C4'-P-C4' energy: -27.706 flat angles P-C4'-P energy: -22.145 tors. eta vs tors. theta energy: -47.485 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -545.460786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.460786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.707098 (E_RNA) where: Base-Base interactions energy: -404.153 where: short stacking energy: -149.406 Base-Backbone interact. energy: 0.042 local terms energy: -141.596799 where: bonds (distance) C4'-P energy: -25.884 bonds (distance) P-C4' energy: -29.391 flat angles C4'-P-C4' energy: -25.721 flat angles P-C4'-P energy: -13.517 tors. eta vs tors. theta energy: -47.083 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -546.011701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.011701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.222555 (E_RNA) where: Base-Base interactions energy: -394.384 where: short stacking energy: -153.625 Base-Backbone interact. energy: -0.001 local terms energy: -151.838139 where: bonds (distance) C4'-P energy: -24.988 bonds (distance) P-C4' energy: -29.762 flat angles C4'-P-C4' energy: -27.494 flat angles P-C4'-P energy: -19.414 tors. eta vs tors. theta energy: -50.180 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: 6 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -493.120075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.120075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.292093 (E_RNA) where: Base-Base interactions energy: -362.854 where: short stacking energy: -131.495 Base-Backbone interact. energy: -0.010 local terms energy: -131.428597 where: bonds (distance) C4'-P energy: -20.869 bonds (distance) P-C4' energy: -24.691 flat angles C4'-P-C4' energy: -28.415 flat angles P-C4'-P energy: -15.978 tors. eta vs tors. theta energy: -41.475 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: 1, replica: 3 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -588.109524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.109524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.324896 (E_RNA) where: Base-Base interactions energy: -426.851 where: short stacking energy: -163.502 Base-Backbone interact. energy: -0.001 local terms energy: -161.473393 where: bonds (distance) C4'-P energy: -24.422 bonds (distance) P-C4' energy: -32.074 flat angles C4'-P-C4' energy: -33.088 flat angles P-C4'-P energy: -22.989 tors. eta vs tors. theta energy: -48.901 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -592.883523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.883523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.991420 (E_RNA) where: Base-Base interactions energy: -440.197 where: short stacking energy: -169.935 Base-Backbone interact. energy: -0.000 local terms energy: -152.794194 where: bonds (distance) C4'-P energy: -25.062 bonds (distance) P-C4' energy: -22.125 flat angles C4'-P-C4' energy: -30.961 flat angles P-C4'-P energy: -25.697 tors. eta vs tors. theta energy: -48.949 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -580.355954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.355954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.754664 (E_RNA) where: Base-Base interactions energy: -416.046 where: short stacking energy: -160.277 Base-Backbone interact. energy: -0.239 local terms energy: -165.467710 where: bonds (distance) C4'-P energy: -24.143 bonds (distance) P-C4' energy: -27.536 flat angles C4'-P-C4' energy: -34.598 flat angles P-C4'-P energy: -27.002 tors. eta vs tors. theta energy: -52.188 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.998 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -580.709110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.709110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.920863 (E_RNA) where: Base-Base interactions energy: -428.642 where: short stacking energy: -162.971 Base-Backbone interact. energy: -0.001 local terms energy: -152.277468 where: bonds (distance) C4'-P energy: -24.223 bonds (distance) P-C4' energy: -26.995 flat angles C4'-P-C4' energy: -27.925 flat angles P-C4'-P energy: -21.863 tors. eta vs tors. theta energy: -51.271 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -580.296611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.296611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.381356 (E_RNA) where: Base-Base interactions energy: -428.256 where: short stacking energy: -166.227 Base-Backbone interact. energy: -0.002 local terms energy: -152.123404 where: bonds (distance) C4'-P energy: -20.590 bonds (distance) P-C4' energy: -27.140 flat angles C4'-P-C4' energy: -31.092 flat angles P-C4'-P energy: -22.248 tors. eta vs tors. theta energy: -51.053 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: 6, replica: 4 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -568.949457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.949457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.242007 (E_RNA) where: Base-Base interactions energy: -413.944 where: short stacking energy: -156.621 Base-Backbone interact. energy: -0.003 local terms energy: -155.294883 where: bonds (distance) C4'-P energy: -28.071 bonds (distance) P-C4' energy: -21.928 flat angles C4'-P-C4' energy: -29.893 flat angles P-C4'-P energy: -23.997 tors. eta vs tors. theta energy: -51.406 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: 5 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -558.208756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.208756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.563561 (E_RNA) where: Base-Base interactions energy: -407.091 where: short stacking energy: -151.688 Base-Backbone interact. energy: -0.280 local terms energy: -151.193345 where: bonds (distance) C4'-P energy: -17.823 bonds (distance) P-C4' energy: -29.984 flat angles C4'-P-C4' energy: -33.257 flat angles P-C4'-P energy: -22.840 tors. eta vs tors. theta energy: -47.290 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -557.172447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.172447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.286038 (E_RNA) where: Base-Base interactions energy: -405.842 where: short stacking energy: -151.824 Base-Backbone interact. energy: 0.884 local terms energy: -152.413047 where: bonds (distance) C4'-P energy: -25.115 bonds (distance) P-C4' energy: -28.299 flat angles C4'-P-C4' energy: -26.721 flat angles P-C4'-P energy: -25.496 tors. eta vs tors. theta energy: -46.782 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.085 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -545.338433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.338433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.566671 (E_RNA) where: Base-Base interactions energy: -405.777 where: short stacking energy: -149.131 Base-Backbone interact. energy: -0.000 local terms energy: -139.788922 where: bonds (distance) C4'-P energy: -21.226 bonds (distance) P-C4' energy: -27.093 flat angles C4'-P-C4' energy: -26.238 flat angles P-C4'-P energy: -17.283 tors. eta vs tors. theta energy: -47.949 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: 6 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -484.834822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.834822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.863051 (E_RNA) where: Base-Base interactions energy: -355.482 where: short stacking energy: -129.400 Base-Backbone interact. energy: -0.016 local terms energy: -130.364460 where: bonds (distance) C4'-P energy: -15.582 bonds (distance) P-C4' energy: -25.031 flat angles C4'-P-C4' energy: -27.447 flat angles P-C4'-P energy: -18.547 tors. eta vs tors. theta energy: -43.758 Dist. restrs. and SS energy: 1.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -588.898706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.898706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.084297 (E_RNA) where: Base-Base interactions energy: -429.188 where: short stacking energy: -158.174 Base-Backbone interact. energy: -0.001 local terms energy: -160.691975 where: bonds (distance) C4'-P energy: -22.956 bonds (distance) P-C4' energy: -30.667 flat angles C4'-P-C4' energy: -32.666 flat angles P-C4'-P energy: -25.207 tors. eta vs tors. theta energy: -49.196 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.797 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -589.525263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.525263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.554308 (E_RNA) where: Base-Base interactions energy: -431.937 where: short stacking energy: -164.506 Base-Backbone interact. energy: -0.001 local terms energy: -157.616215 where: bonds (distance) C4'-P energy: -22.662 bonds (distance) P-C4' energy: -28.553 flat angles C4'-P-C4' energy: -31.397 flat angles P-C4'-P energy: -25.550 tors. eta vs tors. theta energy: -49.453 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -586.063497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.063497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.111294 (E_RNA) where: Base-Base interactions energy: -428.447 where: short stacking energy: -164.869 Base-Backbone interact. energy: -0.001 local terms energy: -158.215216 where: bonds (distance) C4'-P energy: -26.760 bonds (distance) P-C4' energy: -22.450 flat angles C4'-P-C4' energy: -30.292 flat angles P-C4'-P energy: -28.099 tors. eta vs tors. theta energy: -50.614 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.552 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -574.652439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.652439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.980491 (E_RNA) where: Base-Base interactions energy: -418.009 where: short stacking energy: -158.370 Base-Backbone interact. energy: -0.240 local terms energy: -156.731700 where: bonds (distance) C4'-P energy: -25.166 bonds (distance) P-C4' energy: -31.823 flat angles C4'-P-C4' energy: -29.676 flat angles P-C4'-P energy: -20.738 tors. eta vs tors. theta energy: -49.328 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -586.477433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.477433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.744432 (E_RNA) where: Base-Base interactions energy: -424.187 where: short stacking energy: -164.369 Base-Backbone interact. energy: -0.003 local terms energy: -162.554649 where: bonds (distance) C4'-P energy: -32.210 bonds (distance) P-C4' energy: -26.973 flat angles C4'-P-C4' energy: -31.893 flat angles P-C4'-P energy: -22.048 tors. eta vs tors. theta energy: -49.431 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -571.741998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.741998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.537931 (E_RNA) where: Base-Base interactions energy: -413.400 where: short stacking energy: -155.367 Base-Backbone interact. energy: -0.004 local terms energy: -159.133408 where: bonds (distance) C4'-P energy: -26.533 bonds (distance) P-C4' energy: -27.413 flat angles C4'-P-C4' energy: -32.016 flat angles P-C4'-P energy: -24.213 tors. eta vs tors. theta energy: -48.957 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: 7, replica: 4 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -560.461120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.461120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.628791 (E_RNA) where: Base-Base interactions energy: -411.496 where: short stacking energy: -155.845 Base-Backbone interact. energy: -0.001 local terms energy: -149.131937 where: bonds (distance) C4'-P energy: -27.216 bonds (distance) P-C4' energy: -19.705 flat angles C4'-P-C4' energy: -32.660 flat angles P-C4'-P energy: -20.530 tors. eta vs tors. theta energy: -49.022 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -559.105311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.105311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.392186 (E_RNA) where: Base-Base interactions energy: -405.808 where: short stacking energy: -154.649 Base-Backbone interact. energy: -0.005 local terms energy: -153.579128 where: bonds (distance) C4'-P energy: -23.990 bonds (distance) P-C4' energy: -29.633 flat angles C4'-P-C4' energy: -29.730 flat angles P-C4'-P energy: -22.922 tors. eta vs tors. theta energy: -47.304 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -531.626142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.626142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.451225 (E_RNA) where: Base-Base interactions energy: -414.488 where: short stacking energy: -158.023 Base-Backbone interact. energy: -0.046 local terms energy: -118.095075 where: bonds (distance) C4'-P energy: -19.861 bonds (distance) P-C4' energy: -7.346 flat angles C4'-P-C4' energy: -21.954 flat angles P-C4'-P energy: -21.363 tors. eta vs tors. theta energy: -47.571 Dist. restrs. and SS energy: 0.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.178 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -503.475091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.475091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.233614 (E_RNA) where: Base-Base interactions energy: -363.138 where: short stacking energy: -138.898 Base-Backbone interact. energy: -0.011 local terms energy: -141.084751 where: bonds (distance) C4'-P energy: -22.366 bonds (distance) P-C4' energy: -29.003 flat angles C4'-P-C4' energy: -29.442 flat angles P-C4'-P energy: -16.724 tors. eta vs tors. theta energy: -43.550 Dist. restrs. and SS energy: 0.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -591.137105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.137105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.340217 (E_RNA) where: Base-Base interactions energy: -424.762 where: short stacking energy: -162.709 Base-Backbone interact. energy: -0.000 local terms energy: -166.577751 where: bonds (distance) C4'-P energy: -26.977 bonds (distance) P-C4' energy: -32.248 flat angles C4'-P-C4' energy: -31.520 flat angles P-C4'-P energy: -25.665 tors. eta vs tors. theta energy: -50.167 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -584.284876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.284876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.887759 (E_RNA) where: Base-Base interactions energy: -429.341 where: short stacking energy: -163.709 Base-Backbone interact. energy: -0.001 local terms energy: -155.546100 where: bonds (distance) C4'-P energy: -25.009 bonds (distance) P-C4' energy: -24.072 flat angles C4'-P-C4' energy: -34.385 flat angles P-C4'-P energy: -22.712 tors. eta vs tors. theta energy: -49.369 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -590.990549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.990549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.193913 (E_RNA) where: Base-Base interactions energy: -431.656 where: short stacking energy: -163.783 Base-Backbone interact. energy: -0.001 local terms energy: -162.532816 where: bonds (distance) C4'-P energy: -27.112 bonds (distance) P-C4' energy: -31.446 flat angles C4'-P-C4' energy: -30.306 flat angles P-C4'-P energy: -23.666 tors. eta vs tors. theta energy: -50.002 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.996 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -587.075764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.075764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.324998 (E_RNA) where: Base-Base interactions energy: -427.739 where: short stacking energy: -160.502 Base-Backbone interact. energy: 0.632 local terms energy: -160.217997 where: bonds (distance) C4'-P energy: -26.421 bonds (distance) P-C4' energy: -23.563 flat angles C4'-P-C4' energy: -35.924 flat angles P-C4'-P energy: -25.371 tors. eta vs tors. theta energy: -48.939 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -573.785856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.785856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.211460 (E_RNA) where: Base-Base interactions energy: -414.539 where: short stacking energy: -159.155 Base-Backbone interact. energy: -0.001 local terms energy: -159.672039 where: bonds (distance) C4'-P energy: -25.623 bonds (distance) P-C4' energy: -22.127 flat angles C4'-P-C4' energy: -33.100 flat angles P-C4'-P energy: -28.073 tors. eta vs tors. theta energy: -50.749 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: 6, replica: 10 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -567.387690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.387690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.674924 (E_RNA) where: Base-Base interactions energy: -408.570 where: short stacking energy: -154.094 Base-Backbone interact. energy: -0.003 local terms energy: -159.101389 where: bonds (distance) C4'-P energy: -23.596 bonds (distance) P-C4' energy: -24.561 flat angles C4'-P-C4' energy: -33.027 flat angles P-C4'-P energy: -27.767 tors. eta vs tors. theta energy: -50.151 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -556.523618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.523618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.685449 (E_RNA) where: Base-Base interactions energy: -416.018 where: short stacking energy: -158.447 Base-Backbone interact. energy: -0.005 local terms energy: -140.662381 where: bonds (distance) C4'-P energy: -14.104 bonds (distance) P-C4' energy: -25.565 flat angles C4'-P-C4' energy: -28.181 flat angles P-C4'-P energy: -23.443 tors. eta vs tors. theta energy: -49.369 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -543.012326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.012326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.418225 (E_RNA) where: Base-Base interactions energy: -397.915 where: short stacking energy: -145.630 Base-Backbone interact. energy: -0.001 local terms energy: -145.502331 where: bonds (distance) C4'-P energy: -19.204 bonds (distance) P-C4' energy: -30.339 flat angles C4'-P-C4' energy: -26.810 flat angles P-C4'-P energy: -21.796 tors. eta vs tors. theta energy: -47.353 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -539.164019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.164019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.612531 (E_RNA) where: Base-Base interactions energy: -405.130 where: short stacking energy: -147.912 Base-Backbone interact. energy: -0.009 local terms energy: -134.690170 where: bonds (distance) C4'-P energy: -21.026 bonds (distance) P-C4' energy: -21.002 flat angles C4'-P-C4' energy: -28.376 flat angles P-C4'-P energy: -17.784 tors. eta vs tors. theta energy: -46.503 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.217 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -518.604304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.604304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.225733 (E_RNA) where: Base-Base interactions energy: -383.944 where: short stacking energy: -137.810 Base-Backbone interact. energy: -0.015 local terms energy: -135.266590 where: bonds (distance) C4'-P energy: -21.016 bonds (distance) P-C4' energy: -27.626 flat angles C4'-P-C4' energy: -25.875 flat angles P-C4'-P energy: -16.326 tors. eta vs tors. theta energy: -44.424 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: 9 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -595.958291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.958291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.048146 (E_RNA) where: Base-Base interactions energy: -429.464 where: short stacking energy: -162.052 Base-Backbone interact. energy: -0.002 local terms energy: -166.582389 where: bonds (distance) C4'-P energy: -32.279 bonds (distance) P-C4' energy: -26.314 flat angles C4'-P-C4' energy: -31.293 flat angles P-C4'-P energy: -26.683 tors. eta vs tors. theta energy: -50.013 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -585.204875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.204875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.531740 (E_RNA) where: Base-Base interactions energy: -428.810 where: short stacking energy: -164.554 Base-Backbone interact. energy: -0.000 local terms energy: -159.778517 where: bonds (distance) C4'-P energy: -25.681 bonds (distance) P-C4' energy: -27.316 flat angles C4'-P-C4' energy: -31.208 flat angles P-C4'-P energy: -25.530 tors. eta vs tors. theta energy: -50.044 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.057 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -583.206982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.206982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.357028 (E_RNA) where: Base-Base interactions energy: -428.012 where: short stacking energy: -158.574 Base-Backbone interact. energy: -0.000 local terms energy: -155.344238 where: bonds (distance) C4'-P energy: -27.631 bonds (distance) P-C4' energy: -27.937 flat angles C4'-P-C4' energy: -31.875 flat angles P-C4'-P energy: -19.723 tors. eta vs tors. theta energy: -48.179 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: 5 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -589.749986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.749986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.016099 (E_RNA) where: Base-Base interactions energy: -432.493 where: short stacking energy: -167.520 Base-Backbone interact. energy: -0.126 local terms energy: -157.396867 where: bonds (distance) C4'-P energy: -25.586 bonds (distance) P-C4' energy: -29.466 flat angles C4'-P-C4' energy: -31.948 flat angles P-C4'-P energy: -21.411 tors. eta vs tors. theta energy: -48.987 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -576.027622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.027622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.180776 (E_RNA) where: Base-Base interactions energy: -419.063 where: short stacking energy: -160.422 Base-Backbone interact. energy: -0.001 local terms energy: -157.117262 where: bonds (distance) C4'-P energy: -25.506 bonds (distance) P-C4' energy: -27.422 flat angles C4'-P-C4' energy: -30.125 flat angles P-C4'-P energy: -21.405 tors. eta vs tors. theta energy: -52.659 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -563.064746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.064746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.703909 (E_RNA) where: Base-Base interactions energy: -406.128 where: short stacking energy: -150.392 Base-Backbone interact. energy: -0.001 local terms energy: -157.575459 where: bonds (distance) C4'-P energy: -25.493 bonds (distance) P-C4' energy: -30.568 flat angles C4'-P-C4' energy: -30.161 flat angles P-C4'-P energy: -21.872 tors. eta vs tors. theta energy: -49.481 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -566.128803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.128803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.530589 (E_RNA) where: Base-Base interactions energy: -413.705 where: short stacking energy: -160.380 Base-Backbone interact. energy: -0.019 local terms energy: -152.806126 where: bonds (distance) C4'-P energy: -25.527 bonds (distance) P-C4' energy: -27.515 flat angles C4'-P-C4' energy: -30.647 flat angles P-C4'-P energy: -20.401 tors. eta vs tors. theta energy: -48.716 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: 8, replica: 7 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -552.364032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.364032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.836128 (E_RNA) where: Base-Base interactions energy: -397.675 where: short stacking energy: -144.896 Base-Backbone interact. energy: -0.003 local terms energy: -156.981335 where: bonds (distance) C4'-P energy: -27.909 bonds (distance) P-C4' energy: -23.957 flat angles C4'-P-C4' energy: -33.946 flat angles P-C4'-P energy: -23.325 tors. eta vs tors. theta energy: -47.845 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.823 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -535.576661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.576661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.010724 (E_RNA) where: Base-Base interactions energy: -407.584 where: short stacking energy: -153.932 Base-Backbone interact. energy: -0.291 local terms energy: -128.135154 where: bonds (distance) C4'-P energy: -16.902 bonds (distance) P-C4' energy: -16.488 flat angles C4'-P-C4' energy: -30.492 flat angles P-C4'-P energy: -16.457 tors. eta vs tors. theta energy: -47.796 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -482.975563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.975563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.292529 (E_RNA) where: Base-Base interactions energy: -375.353 where: short stacking energy: -135.032 Base-Backbone interact. energy: 0.383 local terms energy: -108.322513 where: bonds (distance) C4'-P energy: -19.322 bonds (distance) P-C4' energy: -23.715 flat angles C4'-P-C4' energy: -14.201 flat angles P-C4'-P energy: -15.578 tors. eta vs tors. theta energy: -35.507 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -598.981871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.981871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.151136 (E_RNA) where: Base-Base interactions energy: -431.387 where: short stacking energy: -161.891 Base-Backbone interact. energy: -0.172 local terms energy: -168.378301 where: bonds (distance) C4'-P energy: -32.217 bonds (distance) P-C4' energy: -30.324 flat angles C4'-P-C4' energy: -33.385 flat angles P-C4'-P energy: -21.724 tors. eta vs tors. theta energy: -50.728 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.786 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -579.951638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.951638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.389176 (E_RNA) where: Base-Base interactions energy: -427.615 where: short stacking energy: -167.099 Base-Backbone interact. energy: -0.001 local terms energy: -152.773621 where: bonds (distance) C4'-P energy: -28.317 bonds (distance) P-C4' energy: -26.748 flat angles C4'-P-C4' energy: -29.878 flat angles P-C4'-P energy: -20.100 tors. eta vs tors. theta energy: -47.730 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -585.022216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.022216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.571295 (E_RNA) where: Base-Base interactions energy: -424.989 where: short stacking energy: -160.769 Base-Backbone interact. energy: -0.002 local terms energy: -160.580403 where: bonds (distance) C4'-P energy: -25.963 bonds (distance) P-C4' energy: -25.630 flat angles C4'-P-C4' energy: -31.426 flat angles P-C4'-P energy: -27.511 tors. eta vs tors. theta energy: -50.050 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -577.402890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.402890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.777808 (E_RNA) where: Base-Base interactions energy: -425.952 where: short stacking energy: -162.017 Base-Backbone interact. energy: -0.003 local terms energy: -151.822863 where: bonds (distance) C4'-P energy: -26.798 bonds (distance) P-C4' energy: -28.923 flat angles C4'-P-C4' energy: -27.796 flat angles P-C4'-P energy: -20.903 tors. eta vs tors. theta energy: -47.402 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -591.000078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.000078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.164602 (E_RNA) where: Base-Base interactions energy: -425.920 where: short stacking energy: -163.929 Base-Backbone interact. energy: -0.002 local terms energy: -165.242570 where: bonds (distance) C4'-P energy: -25.681 bonds (distance) P-C4' energy: -30.121 flat angles C4'-P-C4' energy: -33.263 flat angles P-C4'-P energy: -24.212 tors. eta vs tors. theta energy: -51.966 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -576.155137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.155137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.357225 (E_RNA) where: Base-Base interactions energy: -427.200 where: short stacking energy: -164.232 Base-Backbone interact. energy: -0.002 local terms energy: -149.154911 where: bonds (distance) C4'-P energy: -24.098 bonds (distance) P-C4' energy: -21.147 flat angles C4'-P-C4' energy: -31.754 flat angles P-C4'-P energy: -22.831 tors. eta vs tors. theta energy: -49.325 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: 10 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -569.101208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.101208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.322994 (E_RNA) where: Base-Base interactions energy: -412.578 where: short stacking energy: -164.709 Base-Backbone interact. energy: -0.001 local terms energy: -156.743503 where: bonds (distance) C4'-P energy: -25.528 bonds (distance) P-C4' energy: -21.871 flat angles C4'-P-C4' energy: -32.118 flat angles P-C4'-P energy: -26.452 tors. eta vs tors. theta energy: -50.775 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -552.198576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.198576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.560045 (E_RNA) where: Base-Base interactions energy: -414.638 where: short stacking energy: -159.353 Base-Backbone interact. energy: -0.001 local terms energy: -137.920821 where: bonds (distance) C4'-P energy: -17.921 bonds (distance) P-C4' energy: -23.305 flat angles C4'-P-C4' energy: -26.359 flat angles P-C4'-P energy: -21.189 tors. eta vs tors. theta energy: -49.146 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -506.900155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.900155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.424532 (E_RNA) where: Base-Base interactions energy: -374.121 where: short stacking energy: -139.911 Base-Backbone interact. energy: -0.168 local terms energy: -135.135993 where: bonds (distance) C4'-P energy: -23.945 bonds (distance) P-C4' energy: -23.176 flat angles C4'-P-C4' energy: -27.290 flat angles P-C4'-P energy: -18.042 tors. eta vs tors. theta energy: -42.684 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: 10, replica: 1 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -520.302115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.302115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.617472 (E_RNA) where: Base-Base interactions energy: -397.317 where: short stacking energy: -148.035 Base-Backbone interact. energy: 3.073 local terms energy: -126.373495 where: bonds (distance) C4'-P energy: -21.450 bonds (distance) P-C4' energy: -16.311 flat angles C4'-P-C4' energy: -24.731 flat angles P-C4'-P energy: -21.917 tors. eta vs tors. theta energy: -41.965 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: 8 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -594.574503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.574503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.693650 (E_RNA) where: Base-Base interactions energy: -434.842 where: short stacking energy: -162.488 Base-Backbone interact. energy: -0.000 local terms energy: -160.209463 where: bonds (distance) C4'-P energy: -25.544 bonds (distance) P-C4' energy: -25.359 flat angles C4'-P-C4' energy: -33.080 flat angles P-C4'-P energy: -24.823 tors. eta vs tors. theta energy: -51.404 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.358 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -584.573867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.573867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.926019 (E_RNA) where: Base-Base interactions energy: -426.958 where: short stacking energy: -160.862 Base-Backbone interact. energy: -0.001 local terms energy: -157.967669 where: bonds (distance) C4'-P energy: -23.855 bonds (distance) P-C4' energy: -31.047 flat angles C4'-P-C4' energy: -30.120 flat angles P-C4'-P energy: -25.645 tors. eta vs tors. theta energy: -47.300 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -586.568915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.568915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.763345 (E_RNA) where: Base-Base interactions energy: -424.892 where: short stacking energy: -158.584 Base-Backbone interact. energy: -0.001 local terms energy: -161.871046 where: bonds (distance) C4'-P energy: -26.022 bonds (distance) P-C4' energy: -29.056 flat angles C4'-P-C4' energy: -33.194 flat angles P-C4'-P energy: -22.979 tors. eta vs tors. theta energy: -50.620 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -591.960460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.960460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.446505 (E_RNA) where: Base-Base interactions energy: -427.737 where: short stacking energy: -162.734 Base-Backbone interact. energy: -0.588 local terms energy: -164.122006 where: bonds (distance) C4'-P energy: -24.421 bonds (distance) P-C4' energy: -31.242 flat angles C4'-P-C4' energy: -35.111 flat angles P-C4'-P energy: -22.693 tors. eta vs tors. theta energy: -50.654 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -586.558185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.558185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.727168 (E_RNA) where: Base-Base interactions energy: -429.082 where: short stacking energy: -162.113 Base-Backbone interact. energy: -0.005 local terms energy: -157.639715 where: bonds (distance) C4'-P energy: -28.135 bonds (distance) P-C4' energy: -26.292 flat angles C4'-P-C4' energy: -30.582 flat angles P-C4'-P energy: -23.004 tors. eta vs tors. theta energy: -49.628 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -582.010769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.010769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.226118 (E_RNA) where: Base-Base interactions energy: -427.037 where: short stacking energy: -161.820 Base-Backbone interact. energy: -0.001 local terms energy: -155.188452 where: bonds (distance) C4'-P energy: -23.559 bonds (distance) P-C4' energy: -23.561 flat angles C4'-P-C4' energy: -35.938 flat angles P-C4'-P energy: -22.287 tors. eta vs tors. theta energy: -49.844 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: 2 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -547.473757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.473757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.739136 (E_RNA) where: Base-Base interactions energy: -409.421 where: short stacking energy: -154.109 Base-Backbone interact. energy: -0.042 local terms energy: -138.276222 where: bonds (distance) C4'-P energy: -18.534 bonds (distance) P-C4' energy: -23.508 flat angles C4'-P-C4' energy: -28.178 flat angles P-C4'-P energy: -19.626 tors. eta vs tors. theta energy: -48.429 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: 267 Temperature: 1.250000 Total energy: -548.026699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.026699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.494909 (E_RNA) where: Base-Base interactions energy: -408.678 where: short stacking energy: -154.601 Base-Backbone interact. energy: -0.084 local terms energy: -139.733600 where: bonds (distance) C4'-P energy: -16.921 bonds (distance) P-C4' energy: -22.760 flat angles C4'-P-C4' energy: -30.341 flat angles P-C4'-P energy: -21.752 tors. eta vs tors. theta energy: -47.960 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -489.215028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.215028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.172044 (E_RNA) where: Base-Base interactions energy: -366.111 where: short stacking energy: -139.477 Base-Backbone interact. energy: -0.009 local terms energy: -125.232811 where: bonds (distance) C4'-P energy: -26.140 bonds (distance) P-C4' energy: -16.883 flat angles C4'-P-C4' energy: -23.430 flat angles P-C4'-P energy: -16.236 tors. eta vs tors. theta energy: -42.544 Dist. restrs. and SS energy: 0.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.181 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -551.670076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.670076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.985379 (E_RNA) where: Base-Base interactions energy: -411.692 where: short stacking energy: -162.184 Base-Backbone interact. energy: -0.006 local terms energy: -140.287540 where: bonds (distance) C4'-P energy: -23.519 bonds (distance) P-C4' energy: -25.536 flat angles C4'-P-C4' energy: -25.491 flat angles P-C4'-P energy: -15.934 tors. eta vs tors. theta energy: -49.807 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: 9 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -602.064194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.064194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.104948 (E_RNA) where: Base-Base interactions energy: -435.204 where: short stacking energy: -163.018 Base-Backbone interact. energy: -0.212 local terms energy: -166.688470 where: bonds (distance) C4'-P energy: -22.267 bonds (distance) P-C4' energy: -31.607 flat angles C4'-P-C4' energy: -33.788 flat angles P-C4'-P energy: -27.385 tors. eta vs tors. theta energy: -51.642 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -586.034495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.034495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.289250 (E_RNA) where: Base-Base interactions energy: -426.090 where: short stacking energy: -165.955 Base-Backbone interact. energy: -0.001 local terms energy: -161.092494 where: bonds (distance) C4'-P energy: -26.442 bonds (distance) P-C4' energy: -29.422 flat angles C4'-P-C4' energy: -31.508 flat angles P-C4'-P energy: -23.509 tors. eta vs tors. theta energy: -50.211 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.894 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -590.290258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.290258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.413198 (E_RNA) where: Base-Base interactions energy: -426.031 where: short stacking energy: -164.447 Base-Backbone interact. energy: -0.005 local terms energy: -164.376944 where: bonds (distance) C4'-P energy: -27.654 bonds (distance) P-C4' energy: -33.374 flat angles C4'-P-C4' energy: -33.537 flat angles P-C4'-P energy: -21.139 tors. eta vs tors. theta energy: -48.673 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -572.551696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.551696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.743823 (E_RNA) where: Base-Base interactions energy: -415.735 where: short stacking energy: -153.752 Base-Backbone interact. energy: -0.122 local terms energy: -156.886792 where: bonds (distance) C4'-P energy: -20.874 bonds (distance) P-C4' energy: -29.633 flat angles C4'-P-C4' energy: -32.294 flat angles P-C4'-P energy: -22.513 tors. eta vs tors. theta energy: -51.574 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -566.182773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.182773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.288976 (E_RNA) where: Base-Base interactions energy: -417.974 where: short stacking energy: -155.978 Base-Backbone interact. energy: -0.002 local terms energy: -148.313500 where: bonds (distance) C4'-P energy: -24.447 bonds (distance) P-C4' energy: -22.349 flat angles C4'-P-C4' energy: -30.094 flat angles P-C4'-P energy: -23.776 tors. eta vs tors. theta energy: -47.647 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: 3 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -556.084573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.084573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.406897 (E_RNA) where: Base-Base interactions energy: -405.594 where: short stacking energy: -151.678 Base-Backbone interact. energy: -0.004 local terms energy: -151.167538 where: bonds (distance) C4'-P energy: -23.950 bonds (distance) P-C4' energy: -25.517 flat angles C4'-P-C4' energy: -27.407 flat angles P-C4'-P energy: -26.398 tors. eta vs tors. theta energy: -47.895 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.358 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -553.080630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.080630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.861675 (E_RNA) where: Base-Base interactions energy: -406.693 where: short stacking energy: -154.211 Base-Backbone interact. energy: -0.085 local terms energy: -147.083492 where: bonds (distance) C4'-P energy: -21.285 bonds (distance) P-C4' energy: -23.755 flat angles C4'-P-C4' energy: -29.260 flat angles P-C4'-P energy: -27.561 tors. eta vs tors. theta energy: -45.222 Dist. restrs. and SS energy: 0.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -560.265011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.265011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.643607 (E_RNA) where: Base-Base interactions energy: -415.152 where: short stacking energy: -158.933 Base-Backbone interact. energy: -0.000 local terms energy: -145.491283 where: bonds (distance) C4'-P energy: -24.000 bonds (distance) P-C4' energy: -22.821 flat angles C4'-P-C4' energy: -31.471 flat angles P-C4'-P energy: -19.510 tors. eta vs tors. theta energy: -47.690 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -548.746998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.746998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.269570 (E_RNA) where: Base-Base interactions energy: -403.056 where: short stacking energy: -147.166 Base-Backbone interact. energy: -0.003 local terms energy: -146.210023 where: bonds (distance) C4'-P energy: -28.195 bonds (distance) P-C4' energy: -18.656 flat angles C4'-P-C4' energy: -28.933 flat angles P-C4'-P energy: -20.998 tors. eta vs tors. theta energy: -49.427 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: 6 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -478.204567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.204567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.525360 (E_RNA) where: Base-Base interactions energy: -356.244 where: short stacking energy: -142.642 Base-Backbone interact. energy: -0.040 local terms energy: -125.241270 where: bonds (distance) C4'-P energy: -16.344 bonds (distance) P-C4' energy: -27.344 flat angles C4'-P-C4' energy: -26.882 flat angles P-C4'-P energy: -15.809 tors. eta vs tors. theta energy: -38.862 Dist. restrs. and SS energy: 3.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -601.269504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.269504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.586224 (E_RNA) where: Base-Base interactions energy: -432.194 where: short stacking energy: -165.405 Base-Backbone interact. energy: -0.002 local terms energy: -169.390564 where: bonds (distance) C4'-P energy: -31.285 bonds (distance) P-C4' energy: -30.693 flat angles C4'-P-C4' energy: -33.764 flat angles P-C4'-P energy: -21.340 tors. eta vs tors. theta energy: -52.308 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -595.421571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.421571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.710243 (E_RNA) where: Base-Base interactions energy: -430.746 where: short stacking energy: -162.849 Base-Backbone interact. energy: -0.001 local terms energy: -164.963210 where: bonds (distance) C4'-P energy: -27.861 bonds (distance) P-C4' energy: -32.138 flat angles C4'-P-C4' energy: -32.832 flat angles P-C4'-P energy: -21.526 tors. eta vs tors. theta energy: -50.606 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: 3, replica: 4 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -597.069306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.069306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.334198 (E_RNA) where: Base-Base interactions energy: -434.550 where: short stacking energy: -165.163 Base-Backbone interact. energy: -0.239 local terms energy: -162.545600 where: bonds (distance) C4'-P energy: -31.050 bonds (distance) P-C4' energy: -27.677 flat angles C4'-P-C4' energy: -31.221 flat angles P-C4'-P energy: -22.200 tors. eta vs tors. theta energy: -50.397 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -571.842476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.842476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.147448 (E_RNA) where: Base-Base interactions energy: -424.374 where: short stacking energy: -161.348 Base-Backbone interact. energy: -0.000 local terms energy: -147.773266 where: bonds (distance) C4'-P energy: -26.786 bonds (distance) P-C4' energy: -13.146 flat angles C4'-P-C4' energy: -32.688 flat angles P-C4'-P energy: -23.778 tors. eta vs tors. theta energy: -51.376 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -578.457861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.457861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.727987 (E_RNA) where: Base-Base interactions energy: -421.470 where: short stacking energy: -157.327 Base-Backbone interact. energy: -0.001 local terms energy: -157.256853 where: bonds (distance) C4'-P energy: -21.647 bonds (distance) P-C4' energy: -29.677 flat angles C4'-P-C4' energy: -34.310 flat angles P-C4'-P energy: -21.650 tors. eta vs tors. theta energy: -49.974 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: 6, replica: 7 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -570.413845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.413845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.462917 (E_RNA) where: Base-Base interactions energy: -414.623 where: short stacking energy: -151.347 Base-Backbone interact. energy: -0.002 local terms energy: -155.837424 where: bonds (distance) C4'-P energy: -29.915 bonds (distance) P-C4' energy: -28.178 flat angles C4'-P-C4' energy: -28.867 flat angles P-C4'-P energy: -20.733 tors. eta vs tors. theta energy: -48.145 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -558.628187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.628187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.771513 (E_RNA) where: Base-Base interactions energy: -413.086 where: short stacking energy: -162.079 Base-Backbone interact. energy: -0.001 local terms energy: -147.013392 where: bonds (distance) C4'-P energy: -21.052 bonds (distance) P-C4' energy: -25.095 flat angles C4'-P-C4' energy: -30.566 flat angles P-C4'-P energy: -20.830 tors. eta vs tors. theta energy: -49.470 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.329 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -569.425876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.425876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.625695 (E_RNA) where: Base-Base interactions energy: -419.129 where: short stacking energy: -156.198 Base-Backbone interact. energy: -0.002 local terms energy: -150.494173 where: bonds (distance) C4'-P energy: -26.035 bonds (distance) P-C4' energy: -29.315 flat angles C4'-P-C4' energy: -22.375 flat angles P-C4'-P energy: -23.845 tors. eta vs tors. theta energy: -48.924 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -529.286994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.286994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.180269 (E_RNA) where: Base-Base interactions energy: -393.342 where: short stacking energy: -150.110 Base-Backbone interact. energy: -0.004 local terms energy: -136.834104 where: bonds (distance) C4'-P energy: -15.095 bonds (distance) P-C4' energy: -18.330 flat angles C4'-P-C4' energy: -30.479 flat angles P-C4'-P energy: -25.225 tors. eta vs tors. theta energy: -47.705 Dist. restrs. and SS energy: 0.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -475.929432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.929432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.322486 (E_RNA) where: Base-Base interactions energy: -355.206 where: short stacking energy: -122.220 Base-Backbone interact. energy: -0.052 local terms energy: -121.064221 where: bonds (distance) C4'-P energy: -22.959 bonds (distance) P-C4' energy: -21.118 flat angles C4'-P-C4' energy: -22.889 flat angles P-C4'-P energy: -17.411 tors. eta vs tors. theta energy: -36.688 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -592.625274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.625274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.816033 (E_RNA) where: Base-Base interactions energy: -433.843 where: short stacking energy: -166.319 Base-Backbone interact. energy: -0.002 local terms energy: -158.970603 where: bonds (distance) C4'-P energy: -27.273 bonds (distance) P-C4' energy: -30.282 flat angles C4'-P-C4' energy: -27.328 flat angles P-C4'-P energy: -27.339 tors. eta vs tors. theta energy: -46.749 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -592.926741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.926741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.109347 (E_RNA) where: Base-Base interactions energy: -433.501 where: short stacking energy: -164.216 Base-Backbone interact. energy: -0.000 local terms energy: -159.608100 where: bonds (distance) C4'-P energy: -26.782 bonds (distance) P-C4' energy: -28.902 flat angles C4'-P-C4' energy: -31.985 flat angles P-C4'-P energy: -23.366 tors. eta vs tors. theta energy: -48.572 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -581.931738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.931738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.965619 (E_RNA) where: Base-Base interactions energy: -425.747 where: short stacking energy: -162.587 Base-Backbone interact. energy: 0.235 local terms energy: -156.453727 where: bonds (distance) C4'-P energy: -28.213 bonds (distance) P-C4' energy: -27.009 flat angles C4'-P-C4' energy: -30.190 flat angles P-C4'-P energy: -20.778 tors. eta vs tors. theta energy: -50.264 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -590.226206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.226206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.439199 (E_RNA) where: Base-Base interactions energy: -425.626 where: short stacking energy: -161.200 Base-Backbone interact. energy: -0.013 local terms energy: -164.800207 where: bonds (distance) C4'-P energy: -27.668 bonds (distance) P-C4' energy: -25.826 flat angles C4'-P-C4' energy: -36.007 flat angles P-C4'-P energy: -24.849 tors. eta vs tors. theta energy: -50.450 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: 7 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -577.541261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.541261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.804494 (E_RNA) where: Base-Base interactions energy: -420.027 where: short stacking energy: -162.175 Base-Backbone interact. energy: -0.001 local terms energy: -157.776939 where: bonds (distance) C4'-P energy: -21.890 bonds (distance) P-C4' energy: -27.862 flat angles C4'-P-C4' energy: -35.073 flat angles P-C4'-P energy: -24.134 tors. eta vs tors. theta energy: -48.818 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: 270 Temperature: 1.150000 Total energy: -564.164188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.164188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.294618 (E_RNA) where: Base-Base interactions energy: -410.923 where: short stacking energy: -158.032 Base-Backbone interact. energy: -0.001 local terms energy: -153.370045 where: bonds (distance) C4'-P energy: -23.298 bonds (distance) P-C4' energy: -23.643 flat angles C4'-P-C4' energy: -30.917 flat angles P-C4'-P energy: -25.354 tors. eta vs tors. theta energy: -50.158 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -547.333880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.333880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.609257 (E_RNA) where: Base-Base interactions energy: -408.460 where: short stacking energy: -151.638 Base-Backbone interact. energy: -0.001 local terms energy: -140.621740 where: bonds (distance) C4'-P energy: -18.000 bonds (distance) P-C4' energy: -28.384 flat angles C4'-P-C4' energy: -25.379 flat angles P-C4'-P energy: -21.479 tors. eta vs tors. theta energy: -47.379 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.474 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -557.966480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.966480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.558375 (E_RNA) where: Base-Base interactions energy: -402.564 where: short stacking energy: -154.568 Base-Backbone interact. energy: -0.002 local terms energy: -155.992851 where: bonds (distance) C4'-P energy: -25.589 bonds (distance) P-C4' energy: -28.538 flat angles C4'-P-C4' energy: -30.922 flat angles P-C4'-P energy: -21.573 tors. eta vs tors. theta energy: -49.371 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: 9, replica: 2 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -522.744713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.744713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.007151 (E_RNA) where: Base-Base interactions energy: -401.983 where: short stacking energy: -149.544 Base-Backbone interact. energy: -0.006 local terms energy: -121.399407 where: bonds (distance) C4'-P energy: -14.123 bonds (distance) P-C4' energy: -26.828 flat angles C4'-P-C4' energy: -24.404 flat angles P-C4'-P energy: -16.059 tors. eta vs tors. theta energy: -39.985 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.382 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -480.786856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.786856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.422937 (E_RNA) where: Base-Base interactions energy: -367.090 where: short stacking energy: -137.333 Base-Backbone interact. energy: -0.007 local terms energy: -114.775263 where: bonds (distance) C4'-P energy: -16.783 bonds (distance) P-C4' energy: -20.771 flat angles C4'-P-C4' energy: -23.360 flat angles P-C4'-P energy: -17.183 tors. eta vs tors. theta energy: -36.679 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.449 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -591.318952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.318952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.554012 (E_RNA) where: Base-Base interactions energy: -427.058 where: short stacking energy: -162.889 Base-Backbone interact. energy: -0.002 local terms energy: -164.493909 where: bonds (distance) C4'-P energy: -29.339 bonds (distance) P-C4' energy: -30.918 flat angles C4'-P-C4' energy: -29.911 flat angles P-C4'-P energy: -23.582 tors. eta vs tors. theta energy: -50.744 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: 10 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -599.252277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.252277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.348601 (E_RNA) where: Base-Base interactions energy: -432.749 where: short stacking energy: -161.715 Base-Backbone interact. energy: -0.041 local terms energy: -166.558250 where: bonds (distance) C4'-P energy: -28.542 bonds (distance) P-C4' energy: -33.410 flat angles C4'-P-C4' energy: -29.454 flat angles P-C4'-P energy: -24.423 tors. eta vs tors. theta energy: -50.730 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -586.239535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.239535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.290042 (E_RNA) where: Base-Base interactions energy: -422.021 where: short stacking energy: -165.277 Base-Backbone interact. energy: -0.041 local terms energy: -164.227791 where: bonds (distance) C4'-P energy: -27.660 bonds (distance) P-C4' energy: -28.502 flat angles C4'-P-C4' energy: -34.581 flat angles P-C4'-P energy: -24.349 tors. eta vs tors. theta energy: -49.136 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -597.709352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.709352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.089074 (E_RNA) where: Base-Base interactions energy: -429.877 where: short stacking energy: -165.199 Base-Backbone interact. energy: -0.588 local terms energy: -167.624405 where: bonds (distance) C4'-P energy: -30.975 bonds (distance) P-C4' energy: -24.625 flat angles C4'-P-C4' energy: -32.839 flat angles P-C4'-P energy: -27.561 tors. eta vs tors. theta energy: -51.625 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: 5, replica: 4 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -576.753571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.753571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.856556 (E_RNA) where: Base-Base interactions energy: -421.077 where: short stacking energy: -156.686 Base-Backbone interact. energy: -0.001 local terms energy: -155.778199 where: bonds (distance) C4'-P energy: -23.011 bonds (distance) P-C4' energy: -27.988 flat angles C4'-P-C4' energy: -33.522 flat angles P-C4'-P energy: -22.109 tors. eta vs tors. theta energy: -49.149 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -551.557417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.557417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.650057 (E_RNA) where: Base-Base interactions energy: -406.898 where: short stacking energy: -153.887 Base-Backbone interact. energy: -0.010 local terms energy: -146.647313 where: bonds (distance) C4'-P energy: -18.079 bonds (distance) P-C4' energy: -27.568 flat angles C4'-P-C4' energy: -30.857 flat angles P-C4'-P energy: -20.878 tors. eta vs tors. theta energy: -49.265 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.905 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -565.106984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.106984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.418141 (E_RNA) where: Base-Base interactions energy: -411.041 where: short stacking energy: -153.657 Base-Backbone interact. energy: -0.005 local terms energy: -154.372317 where: bonds (distance) C4'-P energy: -24.587 bonds (distance) P-C4' energy: -29.057 flat angles C4'-P-C4' energy: -27.668 flat angles P-C4'-P energy: -24.190 tors. eta vs tors. theta energy: -48.870 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -550.274185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.274185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.515863 (E_RNA) where: Base-Base interactions energy: -404.110 where: short stacking energy: -154.501 Base-Backbone interact. energy: -0.036 local terms energy: -146.369792 where: bonds (distance) C4'-P energy: -26.073 bonds (distance) P-C4' energy: -19.030 flat angles C4'-P-C4' energy: -30.550 flat angles P-C4'-P energy: -20.489 tors. eta vs tors. theta energy: -50.228 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -516.824162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.824162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.292587 (E_RNA) where: Base-Base interactions energy: -386.114 where: short stacking energy: -142.995 Base-Backbone interact. energy: -0.239 local terms energy: -130.939861 where: bonds (distance) C4'-P energy: -25.041 bonds (distance) P-C4' energy: -15.608 flat angles C4'-P-C4' energy: -26.147 flat angles P-C4'-P energy: -19.164 tors. eta vs tors. theta energy: -44.980 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -470.173963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.173963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.016426 (E_RNA) where: Base-Base interactions energy: -351.248 where: short stacking energy: -125.985 Base-Backbone interact. energy: -0.269 local terms energy: -120.500176 where: bonds (distance) C4'-P energy: -17.656 bonds (distance) P-C4' energy: -26.062 flat angles C4'-P-C4' energy: -23.797 flat angles P-C4'-P energy: -18.095 tors. eta vs tors. theta energy: -34.891 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: 1, replica: 10 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -592.242038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.242038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.687122 (E_RNA) where: Base-Base interactions energy: -426.996 where: short stacking energy: -162.840 Base-Backbone interact. energy: -0.008 local terms energy: -165.682739 where: bonds (distance) C4'-P energy: -29.189 bonds (distance) P-C4' energy: -26.249 flat angles C4'-P-C4' energy: -34.344 flat angles P-C4'-P energy: -25.418 tors. eta vs tors. theta energy: -50.484 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -588.407403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.407403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.607000 (E_RNA) where: Base-Base interactions energy: -428.681 where: short stacking energy: -159.554 Base-Backbone interact. energy: -0.002 local terms energy: -159.923507 where: bonds (distance) C4'-P energy: -28.128 bonds (distance) P-C4' energy: -29.908 flat angles C4'-P-C4' energy: -30.544 flat angles P-C4'-P energy: -19.954 tors. eta vs tors. theta energy: -51.390 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -589.874562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.874562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.328539 (E_RNA) where: Base-Base interactions energy: -422.845 where: short stacking energy: -160.811 Base-Backbone interact. energy: -0.003 local terms energy: -167.480458 where: bonds (distance) C4'-P energy: -30.356 bonds (distance) P-C4' energy: -29.715 flat angles C4'-P-C4' energy: -34.466 flat angles P-C4'-P energy: -22.582 tors. eta vs tors. theta energy: -50.361 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -578.351280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.351280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.899690 (E_RNA) where: Base-Base interactions energy: -419.778 where: short stacking energy: -157.291 Base-Backbone interact. energy: -0.290 local terms energy: -158.832241 where: bonds (distance) C4'-P energy: -24.777 bonds (distance) P-C4' energy: -24.291 flat angles C4'-P-C4' energy: -37.178 flat angles P-C4'-P energy: -23.840 tors. eta vs tors. theta energy: -48.746 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -568.673299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.673299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.283587 (E_RNA) where: Base-Base interactions energy: -418.558 where: short stacking energy: -159.209 Base-Backbone interact. energy: -0.126 local terms energy: -150.599865 where: bonds (distance) C4'-P energy: -22.715 bonds (distance) P-C4' energy: -27.560 flat angles C4'-P-C4' energy: -31.954 flat angles P-C4'-P energy: -16.259 tors. eta vs tors. theta energy: -52.112 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -558.645949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.645949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.063896 (E_RNA) where: Base-Base interactions energy: -407.827 where: short stacking energy: -153.430 Base-Backbone interact. energy: -0.588 local terms energy: -150.649383 where: bonds (distance) C4'-P energy: -24.442 bonds (distance) P-C4' energy: -24.029 flat angles C4'-P-C4' energy: -29.836 flat angles P-C4'-P energy: -20.830 tors. eta vs tors. theta energy: -51.512 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -553.728655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.728655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.312611 (E_RNA) where: Base-Base interactions energy: -404.027 where: short stacking energy: -146.907 Base-Backbone interact. energy: -0.002 local terms energy: -150.283325 where: bonds (distance) C4'-P energy: -24.608 bonds (distance) P-C4' energy: -29.155 flat angles C4'-P-C4' energy: -29.930 flat angles P-C4'-P energy: -18.780 tors. eta vs tors. theta energy: -47.811 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -544.671918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.671918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.234558 (E_RNA) where: Base-Base interactions energy: -409.119 where: short stacking energy: -151.836 Base-Backbone interact. energy: -0.058 local terms energy: -136.057025 where: bonds (distance) C4'-P energy: -19.878 bonds (distance) P-C4' energy: -29.859 flat angles C4'-P-C4' energy: -25.072 flat angles P-C4'-P energy: -14.005 tors. eta vs tors. theta energy: -47.243 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -474.692221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.692221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.705155 (E_RNA) where: Base-Base interactions energy: -339.447 where: short stacking energy: -118.962 Base-Backbone interact. energy: 0.525 local terms energy: -138.782719 where: bonds (distance) C4'-P energy: -22.915 bonds (distance) P-C4' energy: -28.395 flat angles C4'-P-C4' energy: -28.511 flat angles P-C4'-P energy: -19.000 tors. eta vs tors. theta energy: -39.961 Dist. restrs. and SS energy: 3.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -526.586750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.586750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.875334 (E_RNA) where: Base-Base interactions energy: -387.568 where: short stacking energy: -141.085 Base-Backbone interact. energy: -0.003 local terms energy: -139.622376 where: bonds (distance) C4'-P energy: -21.710 bonds (distance) P-C4' energy: -26.476 flat angles C4'-P-C4' energy: -26.822 flat angles P-C4'-P energy: -17.443 tors. eta vs tors. theta energy: -47.171 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.319 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -598.559922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.559922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.573563 (E_RNA) where: Base-Base interactions energy: -431.588 where: short stacking energy: -164.576 Base-Backbone interact. energy: -0.000 local terms energy: -166.984892 where: bonds (distance) C4'-P energy: -29.070 bonds (distance) P-C4' energy: -29.854 flat angles C4'-P-C4' energy: -31.441 flat angles P-C4'-P energy: -27.139 tors. eta vs tors. theta energy: -49.481 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -585.962679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.962679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.373175 (E_RNA) where: Base-Base interactions energy: -424.955 where: short stacking energy: -158.773 Base-Backbone interact. energy: -0.002 local terms energy: -161.838855 where: bonds (distance) C4'-P energy: -29.616 bonds (distance) P-C4' energy: -26.820 flat angles C4'-P-C4' energy: -29.092 flat angles P-C4'-P energy: -24.784 tors. eta vs tors. theta energy: -51.527 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.423 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -585.038559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.038559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.154348 (E_RNA) where: Base-Base interactions energy: -417.882 where: short stacking energy: -157.016 Base-Backbone interact. energy: -0.631 local terms energy: -166.641417 where: bonds (distance) C4'-P energy: -30.063 bonds (distance) P-C4' energy: -30.624 flat angles C4'-P-C4' energy: -30.176 flat angles P-C4'-P energy: -24.590 tors. eta vs tors. theta energy: -51.189 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -579.412796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.412796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.854299 (E_RNA) where: Base-Base interactions energy: -421.898 where: short stacking energy: -162.414 Base-Backbone interact. energy: -0.002 local terms energy: -157.953966 where: bonds (distance) C4'-P energy: -22.952 bonds (distance) P-C4' energy: -28.064 flat angles C4'-P-C4' energy: -33.407 flat angles P-C4'-P energy: -24.596 tors. eta vs tors. theta energy: -48.935 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: 5, replica: 4 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -568.772086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.772086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.238025 (E_RNA) where: Base-Base interactions energy: -419.856 where: short stacking energy: -158.356 Base-Backbone interact. energy: -0.004 local terms energy: -149.377461 where: bonds (distance) C4'-P energy: -24.680 bonds (distance) P-C4' energy: -31.106 flat angles C4'-P-C4' energy: -28.906 flat angles P-C4'-P energy: -15.584 tors. eta vs tors. theta energy: -49.101 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: 1 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -568.973885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.973885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.408636 (E_RNA) where: Base-Base interactions energy: -420.356 where: short stacking energy: -163.531 Base-Backbone interact. energy: -0.002 local terms energy: -149.050444 where: bonds (distance) C4'-P energy: -22.057 bonds (distance) P-C4' energy: -24.513 flat angles C4'-P-C4' energy: -31.030 flat angles P-C4'-P energy: -24.404 tors. eta vs tors. theta energy: -47.047 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -553.656406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.656406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.843902 (E_RNA) where: Base-Base interactions energy: -409.844 where: short stacking energy: -158.638 Base-Backbone interact. energy: -0.013 local terms energy: -143.986608 where: bonds (distance) C4'-P energy: -22.080 bonds (distance) P-C4' energy: -24.319 flat angles C4'-P-C4' energy: -25.947 flat angles P-C4'-P energy: -22.951 tors. eta vs tors. theta energy: -48.689 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: 273 Temperature: 1.250000 Total energy: -551.054089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.054089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.555372 (E_RNA) where: Base-Base interactions energy: -399.330 where: short stacking energy: -149.388 Base-Backbone interact. energy: -0.243 local terms energy: -151.981967 where: bonds (distance) C4'-P energy: -31.944 bonds (distance) P-C4' energy: -26.205 flat angles C4'-P-C4' energy: -27.399 flat angles P-C4'-P energy: -20.917 tors. eta vs tors. theta energy: -45.518 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: 9, replica: 6 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -484.331643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.331643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.030604 (E_RNA) where: Base-Base interactions energy: -364.461 where: short stacking energy: -139.940 Base-Backbone interact. energy: -0.108 local terms energy: -126.461400 where: bonds (distance) C4'-P energy: -26.927 bonds (distance) P-C4' energy: -21.180 flat angles C4'-P-C4' energy: -26.617 flat angles P-C4'-P energy: -19.210 tors. eta vs tors. theta energy: -32.528 Dist. restrs. and SS energy: 6.699 (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: 2 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -522.394161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.394161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.195628 (E_RNA) where: Base-Base interactions energy: -383.337 where: short stacking energy: -142.484 Base-Backbone interact. energy: -0.026 local terms energy: -139.832791 where: bonds (distance) C4'-P energy: -27.111 bonds (distance) P-C4' energy: -26.995 flat angles C4'-P-C4' energy: -23.450 flat angles P-C4'-P energy: -19.682 tors. eta vs tors. theta energy: -42.594 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: 1, replica: 10 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -599.504209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.504209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.699236 (E_RNA) where: Base-Base interactions energy: -435.632 where: short stacking energy: -169.645 Base-Backbone interact. energy: -0.001 local terms energy: -164.067019 where: bonds (distance) C4'-P energy: -26.521 bonds (distance) P-C4' energy: -26.469 flat angles C4'-P-C4' energy: -32.821 flat angles P-C4'-P energy: -26.347 tors. eta vs tors. theta energy: -51.910 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -578.891472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.891472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.292458 (E_RNA) where: Base-Base interactions energy: -431.731 where: short stacking energy: -165.315 Base-Backbone interact. energy: -0.032 local terms energy: -147.529236 where: bonds (distance) C4'-P energy: -18.460 bonds (distance) P-C4' energy: -25.496 flat angles C4'-P-C4' energy: -30.352 flat angles P-C4'-P energy: -21.621 tors. eta vs tors. theta energy: -51.600 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -597.049989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.049989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.179771 (E_RNA) where: Base-Base interactions energy: -431.030 where: short stacking energy: -164.438 Base-Backbone interact. energy: -0.001 local terms energy: -166.149553 where: bonds (distance) C4'-P energy: -30.723 bonds (distance) P-C4' energy: -26.111 flat angles C4'-P-C4' energy: -32.700 flat angles P-C4'-P energy: -25.946 tors. eta vs tors. theta energy: -50.669 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -584.732219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.732219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.178849 (E_RNA) where: Base-Base interactions energy: -423.447 where: short stacking energy: -161.606 Base-Backbone interact. energy: -0.001 local terms energy: -161.730573 where: bonds (distance) C4'-P energy: -20.714 bonds (distance) P-C4' energy: -26.101 flat angles C4'-P-C4' energy: -34.208 flat angles P-C4'-P energy: -28.437 tors. eta vs tors. theta energy: -52.272 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -577.845210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.845210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.165482 (E_RNA) where: Base-Base interactions energy: -425.210 where: short stacking energy: -162.219 Base-Backbone interact. energy: -0.001 local terms energy: -152.954099 where: bonds (distance) C4'-P energy: -19.355 bonds (distance) P-C4' energy: -30.287 flat angles C4'-P-C4' energy: -31.639 flat angles P-C4'-P energy: -23.774 tors. eta vs tors. theta energy: -47.899 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: 4 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -579.955041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.955041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.265703 (E_RNA) where: Base-Base interactions energy: -421.496 where: short stacking energy: -162.993 Base-Backbone interact. energy: -0.007 local terms energy: -158.762469 where: bonds (distance) C4'-P energy: -26.899 bonds (distance) P-C4' energy: -23.501 flat angles C4'-P-C4' energy: -31.877 flat angles P-C4'-P energy: -25.046 tors. eta vs tors. theta energy: -51.439 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: 3 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -554.937370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.937370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.226787 (E_RNA) where: Base-Base interactions energy: -411.310 where: short stacking energy: -154.333 Base-Backbone interact. energy: -0.001 local terms energy: -144.142496 where: bonds (distance) C4'-P energy: -22.645 bonds (distance) P-C4' energy: -24.484 flat angles C4'-P-C4' energy: -26.943 flat angles P-C4'-P energy: -22.996 tors. eta vs tors. theta energy: -47.074 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.227 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -543.588380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.588380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.138961 (E_RNA) where: Base-Base interactions energy: -401.036 where: short stacking energy: -150.519 Base-Backbone interact. energy: -0.012 local terms energy: -143.091303 where: bonds (distance) C4'-P energy: -23.174 bonds (distance) P-C4' energy: -20.819 flat angles C4'-P-C4' energy: -30.200 flat angles P-C4'-P energy: -19.847 tors. eta vs tors. theta energy: -49.050 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -531.988956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.988956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.270127 (E_RNA) where: Base-Base interactions energy: -396.580 where: short stacking energy: -148.932 Base-Backbone interact. energy: -0.256 local terms energy: -135.434588 where: bonds (distance) C4'-P energy: -26.292 bonds (distance) P-C4' energy: -18.660 flat angles C4'-P-C4' energy: -22.188 flat angles P-C4'-P energy: -21.995 tors. eta vs tors. theta energy: -46.299 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: 6 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -472.178307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.178307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.738758 (E_RNA) where: Base-Base interactions energy: -348.229 where: short stacking energy: -138.532 Base-Backbone interact. energy: -0.081 local terms energy: -127.428402 where: bonds (distance) C4'-P energy: -22.706 bonds (distance) P-C4' energy: -16.710 flat angles C4'-P-C4' energy: -26.338 flat angles P-C4'-P energy: -20.937 tors. eta vs tors. theta energy: -40.737 Dist. restrs. and SS energy: 3.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -593.726101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.726101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.761474 (E_RNA) where: Base-Base interactions energy: -432.140 where: short stacking energy: -163.812 Base-Backbone interact. energy: -0.197 local terms energy: -161.424687 where: bonds (distance) C4'-P energy: -29.890 bonds (distance) P-C4' energy: -23.510 flat angles C4'-P-C4' energy: -33.848 flat angles P-C4'-P energy: -26.576 tors. eta vs tors. theta energy: -47.601 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: 8 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -583.668502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.668502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.933407 (E_RNA) where: Base-Base interactions energy: -421.917 where: short stacking energy: -164.763 Base-Backbone interact. energy: -0.577 local terms energy: -161.439498 where: bonds (distance) C4'-P energy: -25.146 bonds (distance) P-C4' energy: -32.180 flat angles C4'-P-C4' energy: -30.118 flat angles P-C4'-P energy: -24.025 tors. eta vs tors. theta energy: -49.971 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: 3, replica: 7 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -592.563767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.563767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.654921 (E_RNA) where: Base-Base interactions energy: -430.278 where: short stacking energy: -166.365 Base-Backbone interact. energy: -0.003 local terms energy: -162.374025 where: bonds (distance) C4'-P energy: -27.174 bonds (distance) P-C4' energy: -29.075 flat angles C4'-P-C4' energy: -32.100 flat angles P-C4'-P energy: -22.088 tors. eta vs tors. theta energy: -51.937 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -578.713400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.713400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.084138 (E_RNA) where: Base-Base interactions energy: -419.038 where: short stacking energy: -156.514 Base-Backbone interact. energy: -0.001 local terms energy: -160.045607 where: bonds (distance) C4'-P energy: -29.158 bonds (distance) P-C4' energy: -30.405 flat angles C4'-P-C4' energy: -31.209 flat angles P-C4'-P energy: -19.953 tors. eta vs tors. theta energy: -49.321 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: 5, replica: 1 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -576.869435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.869435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.301141 (E_RNA) where: Base-Base interactions energy: -419.152 where: short stacking energy: -161.207 Base-Backbone interact. energy: -0.241 local terms energy: -157.908587 where: bonds (distance) C4'-P energy: -21.546 bonds (distance) P-C4' energy: -30.223 flat angles C4'-P-C4' energy: -32.066 flat angles P-C4'-P energy: -24.200 tors. eta vs tors. theta energy: -49.874 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: 6, replica: 4 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -566.070416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.070416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.426662 (E_RNA) where: Base-Base interactions energy: -416.600 where: short stacking energy: -156.306 Base-Backbone interact. energy: -0.130 local terms energy: -149.697172 where: bonds (distance) C4'-P energy: -25.048 bonds (distance) P-C4' energy: -24.540 flat angles C4'-P-C4' energy: -29.561 flat angles P-C4'-P energy: -20.152 tors. eta vs tors. theta energy: -50.396 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -562.616200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.616200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.765149 (E_RNA) where: Base-Base interactions energy: -420.257 where: short stacking energy: -161.268 Base-Backbone interact. energy: -0.000 local terms energy: -142.507541 where: bonds (distance) C4'-P energy: -17.788 bonds (distance) P-C4' energy: -24.793 flat angles C4'-P-C4' energy: -26.664 flat angles P-C4'-P energy: -24.360 tors. eta vs tors. theta energy: -48.903 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: 2 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -535.530833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.530833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.986067 (E_RNA) where: Base-Base interactions energy: -389.867 where: short stacking energy: -146.274 Base-Backbone interact. energy: -0.469 local terms energy: -145.649940 where: bonds (distance) C4'-P energy: -24.489 bonds (distance) P-C4' energy: -24.365 flat angles C4'-P-C4' energy: -28.251 flat angles P-C4'-P energy: -20.810 tors. eta vs tors. theta energy: -47.736 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -543.410374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.410374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.637841 (E_RNA) where: Base-Base interactions energy: -401.470 where: short stacking energy: -149.852 Base-Backbone interact. energy: -0.165 local terms energy: -142.002445 where: bonds (distance) C4'-P energy: -27.130 bonds (distance) P-C4' energy: -25.862 flat angles C4'-P-C4' energy: -19.439 flat angles P-C4'-P energy: -20.927 tors. eta vs tors. theta energy: -48.645 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: 10, replica: 6 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -477.875466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.875466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.080492 (E_RNA) where: Base-Base interactions energy: -350.435 where: short stacking energy: -130.946 Base-Backbone interact. energy: -0.975 local terms energy: -133.671238 where: bonds (distance) C4'-P energy: -25.275 bonds (distance) P-C4' energy: -21.302 flat angles C4'-P-C4' energy: -29.271 flat angles P-C4'-P energy: -20.570 tors. eta vs tors. theta energy: -37.253 Dist. restrs. and SS energy: 7.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -596.880161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.880161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.914063 (E_RNA) where: Base-Base interactions energy: -428.656 where: short stacking energy: -157.309 Base-Backbone interact. energy: -0.004 local terms energy: -168.254037 where: bonds (distance) C4'-P energy: -29.559 bonds (distance) P-C4' energy: -30.803 flat angles C4'-P-C4' energy: -32.914 flat angles P-C4'-P energy: -24.429 tors. eta vs tors. theta energy: -50.548 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -591.936067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.936067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.203242 (E_RNA) where: Base-Base interactions energy: -426.889 where: short stacking energy: -163.896 Base-Backbone interact. energy: -0.000 local terms energy: -165.314282 where: bonds (distance) C4'-P energy: -26.983 bonds (distance) P-C4' energy: -32.583 flat angles C4'-P-C4' energy: -29.940 flat angles P-C4'-P energy: -24.514 tors. eta vs tors. theta energy: -51.294 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -592.819252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.819252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.977487 (E_RNA) where: Base-Base interactions energy: -427.441 where: short stacking energy: -164.448 Base-Backbone interact. energy: -0.003 local terms energy: -165.533511 where: bonds (distance) C4'-P energy: -31.386 bonds (distance) P-C4' energy: -24.006 flat angles C4'-P-C4' energy: -34.532 flat angles P-C4'-P energy: -25.589 tors. eta vs tors. theta energy: -50.021 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -592.666116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.666116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.816536 (E_RNA) where: Base-Base interactions energy: -427.248 where: short stacking energy: -164.337 Base-Backbone interact. energy: -0.002 local terms energy: -165.566695 where: bonds (distance) C4'-P energy: -31.265 bonds (distance) P-C4' energy: -25.879 flat angles C4'-P-C4' energy: -31.280 flat angles P-C4'-P energy: -26.140 tors. eta vs tors. theta energy: -51.004 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: 4 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -575.589490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.589490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.925919 (E_RNA) where: Base-Base interactions energy: -415.865 where: short stacking energy: -155.061 Base-Backbone interact. energy: -0.000 local terms energy: -160.061111 where: bonds (distance) C4'-P energy: -24.975 bonds (distance) P-C4' energy: -28.761 flat angles C4'-P-C4' energy: -32.045 flat angles P-C4'-P energy: -23.797 tors. eta vs tors. theta energy: -50.484 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -570.994267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.994267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.119834 (E_RNA) where: Base-Base interactions energy: -413.884 where: short stacking energy: -159.768 Base-Backbone interact. energy: -0.003 local terms energy: -157.232705 where: bonds (distance) C4'-P energy: -28.539 bonds (distance) P-C4' energy: -29.320 flat angles C4'-P-C4' energy: -30.775 flat angles P-C4'-P energy: -19.402 tors. eta vs tors. theta energy: -49.197 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -565.314354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.314354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.603342 (E_RNA) where: Base-Base interactions energy: -411.561 where: short stacking energy: -157.182 Base-Backbone interact. energy: -0.001 local terms energy: -154.041871 where: bonds (distance) C4'-P energy: -23.505 bonds (distance) P-C4' energy: -30.958 flat angles C4'-P-C4' energy: -31.031 flat angles P-C4'-P energy: -20.592 tors. eta vs tors. theta energy: -47.956 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -552.350464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.350464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.890437 (E_RNA) where: Base-Base interactions energy: -398.730 where: short stacking energy: -152.419 Base-Backbone interact. energy: -0.004 local terms energy: -154.156363 where: bonds (distance) C4'-P energy: -29.022 bonds (distance) P-C4' energy: -22.921 flat angles C4'-P-C4' energy: -29.343 flat angles P-C4'-P energy: -23.168 tors. eta vs tors. theta energy: -49.702 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: 5 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -536.797055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.797055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.245470 (E_RNA) where: Base-Base interactions energy: -400.727 where: short stacking energy: -151.632 Base-Backbone interact. energy: -0.312 local terms energy: -136.206605 where: bonds (distance) C4'-P energy: -24.063 bonds (distance) P-C4' energy: -20.036 flat angles C4'-P-C4' energy: -27.268 flat angles P-C4'-P energy: -16.455 tors. eta vs tors. theta energy: -48.384 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -472.687783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.687783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.275802 (E_RNA) where: Base-Base interactions energy: -352.122 where: short stacking energy: -128.954 Base-Backbone interact. energy: -0.111 local terms energy: -123.043362 where: bonds (distance) C4'-P energy: -24.906 bonds (distance) P-C4' energy: -22.105 flat angles C4'-P-C4' energy: -23.826 flat angles P-C4'-P energy: -15.399 tors. eta vs tors. theta energy: -36.808 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: 1, replica: 8 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -592.262849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.262849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.813884 (E_RNA) where: Base-Base interactions energy: -424.104 where: short stacking energy: -164.093 Base-Backbone interact. energy: -0.319 local terms energy: -168.390787 where: bonds (distance) C4'-P energy: -28.766 bonds (distance) P-C4' energy: -30.050 flat angles C4'-P-C4' energy: -32.864 flat angles P-C4'-P energy: -25.950 tors. eta vs tors. theta energy: -50.761 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: 2, replica: 9 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -591.929597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.929597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.197285 (E_RNA) where: Base-Base interactions energy: -426.437 where: short stacking energy: -163.068 Base-Backbone interact. energy: -0.007 local terms energy: -165.753359 where: bonds (distance) C4'-P energy: -27.406 bonds (distance) P-C4' energy: -32.344 flat angles C4'-P-C4' energy: -31.069 flat angles P-C4'-P energy: -24.245 tors. eta vs tors. theta energy: -50.689 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -570.706552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.706552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.990827 (E_RNA) where: Base-Base interactions energy: -416.096 where: short stacking energy: -157.519 Base-Backbone interact. energy: -0.001 local terms energy: -154.894009 where: bonds (distance) C4'-P energy: -26.640 bonds (distance) P-C4' energy: -20.929 flat angles C4'-P-C4' energy: -32.089 flat angles P-C4'-P energy: -25.534 tors. eta vs tors. theta energy: -49.702 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -577.392746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.392746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.575529 (E_RNA) where: Base-Base interactions energy: -419.495 where: short stacking energy: -158.837 Base-Backbone interact. energy: -0.281 local terms energy: -157.799849 where: bonds (distance) C4'-P energy: -20.626 bonds (distance) P-C4' energy: -29.864 flat angles C4'-P-C4' energy: -31.345 flat angles P-C4'-P energy: -24.995 tors. eta vs tors. theta energy: -50.971 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -570.738514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.738514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.931374 (E_RNA) where: Base-Base interactions energy: -423.404 where: short stacking energy: -159.530 Base-Backbone interact. energy: -0.001 local terms energy: -147.526727 where: bonds (distance) C4'-P energy: -22.715 bonds (distance) P-C4' energy: -28.289 flat angles C4'-P-C4' energy: -26.096 flat angles P-C4'-P energy: -23.786 tors. eta vs tors. theta energy: -46.641 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -572.146043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.146043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.237358 (E_RNA) where: Base-Base interactions energy: -417.930 where: short stacking energy: -158.537 Base-Backbone interact. energy: -0.007 local terms energy: -154.300235 where: bonds (distance) C4'-P energy: -23.069 bonds (distance) P-C4' energy: -24.695 flat angles C4'-P-C4' energy: -31.913 flat angles P-C4'-P energy: -23.987 tors. eta vs tors. theta energy: -50.636 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: 1 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -558.125797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.125797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.265397 (E_RNA) where: Base-Base interactions energy: -408.500 where: short stacking energy: -150.406 Base-Backbone interact. energy: -0.001 local terms energy: -149.764128 where: bonds (distance) C4'-P energy: -28.519 bonds (distance) P-C4' energy: -30.437 flat angles C4'-P-C4' energy: -23.326 flat angles P-C4'-P energy: -21.284 tors. eta vs tors. theta energy: -46.198 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -557.733964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.733964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.828433 (E_RNA) where: Base-Base interactions energy: -405.285 where: short stacking energy: -149.842 Base-Backbone interact. energy: -0.001 local terms energy: -152.542082 where: bonds (distance) C4'-P energy: -18.812 bonds (distance) P-C4' energy: -29.939 flat angles C4'-P-C4' energy: -31.224 flat angles P-C4'-P energy: -24.936 tors. eta vs tors. theta energy: -47.631 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -539.614527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.614527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.946558 (E_RNA) where: Base-Base interactions energy: -394.522 where: short stacking energy: -154.714 Base-Backbone interact. energy: -0.006 local terms energy: -145.419025 where: bonds (distance) C4'-P energy: -22.322 bonds (distance) P-C4' energy: -21.298 flat angles C4'-P-C4' energy: -30.651 flat angles P-C4'-P energy: -21.611 tors. eta vs tors. theta energy: -49.536 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -449.342577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.342577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.902998 (E_RNA) where: Base-Base interactions energy: -332.623 where: short stacking energy: -125.661 Base-Backbone interact. energy: -0.089 local terms energy: -126.191208 where: bonds (distance) C4'-P energy: -20.596 bonds (distance) P-C4' energy: -20.153 flat angles C4'-P-C4' energy: -30.855 flat angles P-C4'-P energy: -16.450 tors. eta vs tors. theta energy: -38.137 Dist. restrs. and SS energy: 9.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -602.284082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.284082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.415358 (E_RNA) where: Base-Base interactions energy: -429.118 where: short stacking energy: -167.444 Base-Backbone interact. energy: -0.238 local terms energy: -173.058532 where: bonds (distance) C4'-P energy: -33.575 bonds (distance) P-C4' energy: -27.722 flat angles C4'-P-C4' energy: -34.426 flat angles P-C4'-P energy: -28.931 tors. eta vs tors. theta energy: -48.405 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -583.527149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.527149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.664395 (E_RNA) where: Base-Base interactions energy: -418.767 where: short stacking energy: -159.766 Base-Backbone interact. energy: -0.001 local terms energy: -165.881818 where: bonds (distance) C4'-P energy: -27.795 bonds (distance) P-C4' energy: -30.747 flat angles C4'-P-C4' energy: -32.637 flat angles P-C4'-P energy: -24.761 tors. eta vs tors. theta energy: -49.941 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.986 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -582.739823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.739823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.295725 (E_RNA) where: Base-Base interactions energy: -420.590 where: short stacking energy: -161.350 Base-Backbone interact. energy: -0.006 local terms energy: -162.699432 where: bonds (distance) C4'-P energy: -28.512 bonds (distance) P-C4' energy: -28.741 flat angles C4'-P-C4' energy: -33.052 flat angles P-C4'-P energy: -21.854 tors. eta vs tors. theta energy: -50.541 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -570.089674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.089674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.410748 (E_RNA) where: Base-Base interactions energy: -411.903 where: short stacking energy: -160.154 Base-Backbone interact. energy: -0.004 local terms energy: -158.504150 where: bonds (distance) C4'-P energy: -30.255 bonds (distance) P-C4' energy: -22.981 flat angles C4'-P-C4' energy: -30.515 flat angles P-C4'-P energy: -25.201 tors. eta vs tors. theta energy: -49.552 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -576.516207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.516207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.816868 (E_RNA) where: Base-Base interactions energy: -412.979 where: short stacking energy: -156.854 Base-Backbone interact. energy: -0.001 local terms energy: -163.836566 where: bonds (distance) C4'-P energy: -31.493 bonds (distance) P-C4' energy: -29.459 flat angles C4'-P-C4' energy: -29.803 flat angles P-C4'-P energy: -22.796 tors. eta vs tors. theta energy: -50.286 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -565.813642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.813642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.728883 (E_RNA) where: Base-Base interactions energy: -407.513 where: short stacking energy: -153.648 Base-Backbone interact. energy: -0.003 local terms energy: -159.212464 where: bonds (distance) C4'-P energy: -22.398 bonds (distance) P-C4' energy: -28.374 flat angles C4'-P-C4' energy: -35.283 flat angles P-C4'-P energy: -23.917 tors. eta vs tors. theta energy: -49.241 Dist. restrs. and SS energy: 0.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -549.478810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.478810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.764050 (E_RNA) where: Base-Base interactions energy: -402.560 where: short stacking energy: -146.728 Base-Backbone interact. energy: -0.005 local terms energy: -147.198221 where: bonds (distance) C4'-P energy: -16.788 bonds (distance) P-C4' energy: -22.529 flat angles C4'-P-C4' energy: -34.386 flat angles P-C4'-P energy: -21.684 tors. eta vs tors. theta energy: -51.811 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: 2 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -545.066117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.066117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.184263 (E_RNA) where: Base-Base interactions energy: -402.725 where: short stacking energy: -152.429 Base-Backbone interact. energy: -0.002 local terms energy: -142.457508 where: bonds (distance) C4'-P energy: -24.742 bonds (distance) P-C4' energy: -27.057 flat angles C4'-P-C4' energy: -26.189 flat angles P-C4'-P energy: -17.911 tors. eta vs tors. theta energy: -46.559 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -546.545065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.545065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.818449 (E_RNA) where: Base-Base interactions energy: -405.116 where: short stacking energy: -151.844 Base-Backbone interact. energy: -0.001 local terms energy: -141.701734 where: bonds (distance) C4'-P energy: -24.404 bonds (distance) P-C4' energy: -24.879 flat angles C4'-P-C4' energy: -24.175 flat angles P-C4'-P energy: -19.978 tors. eta vs tors. theta energy: -48.266 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -447.378296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.378296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.613227 (E_RNA) where: Base-Base interactions energy: -333.949 where: short stacking energy: -126.534 Base-Backbone interact. energy: -0.514 local terms energy: -118.607495 where: bonds (distance) C4'-P energy: -22.698 bonds (distance) P-C4' energy: -16.225 flat angles C4'-P-C4' energy: -29.397 flat angles P-C4'-P energy: -11.616 tors. eta vs tors. theta energy: -38.672 Dist. restrs. and SS energy: 4.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.458 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -597.704848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.704848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.893486 (E_RNA) where: Base-Base interactions energy: -440.260 where: short stacking energy: -169.193 Base-Backbone interact. energy: -0.002 local terms energy: -157.630699 where: bonds (distance) C4'-P energy: -27.058 bonds (distance) P-C4' energy: -23.633 flat angles C4'-P-C4' energy: -28.994 flat angles P-C4'-P energy: -26.766 tors. eta vs tors. theta energy: -51.180 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -587.567658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.567658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.775668 (E_RNA) where: Base-Base interactions energy: -431.377 where: short stacking energy: -163.599 Base-Backbone interact. energy: -0.004 local terms energy: -156.394194 where: bonds (distance) C4'-P energy: -26.219 bonds (distance) P-C4' energy: -32.633 flat angles C4'-P-C4' energy: -25.115 flat angles P-C4'-P energy: -22.532 tors. eta vs tors. theta energy: -49.894 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -588.343547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.343547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.072930 (E_RNA) where: Base-Base interactions energy: -423.601 where: short stacking energy: -157.207 Base-Backbone interact. energy: -0.590 local terms energy: -166.811802 where: bonds (distance) C4'-P energy: -28.571 bonds (distance) P-C4' energy: -28.280 flat angles C4'-P-C4' energy: -33.941 flat angles P-C4'-P energy: -25.322 tors. eta vs tors. theta energy: -50.698 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.930 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -575.547208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.547208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.022965 (E_RNA) where: Base-Base interactions energy: -428.922 where: short stacking energy: -164.955 Base-Backbone interact. energy: -0.016 local terms energy: -147.085043 where: bonds (distance) C4'-P energy: -19.587 bonds (distance) P-C4' energy: -26.814 flat angles C4'-P-C4' energy: -29.433 flat angles P-C4'-P energy: -19.744 tors. eta vs tors. theta energy: -51.507 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: 10 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -557.923599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.923599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.121610 (E_RNA) where: Base-Base interactions energy: -413.783 where: short stacking energy: -156.375 Base-Backbone interact. energy: -0.003 local terms energy: -144.335640 where: bonds (distance) C4'-P energy: -17.661 bonds (distance) P-C4' energy: -27.088 flat angles C4'-P-C4' energy: -32.200 flat angles P-C4'-P energy: -23.071 tors. eta vs tors. theta energy: -44.316 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -579.080090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.080090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.676313 (E_RNA) where: Base-Base interactions energy: -413.087 where: short stacking energy: -160.202 Base-Backbone interact. energy: -0.003 local terms energy: -166.587246 where: bonds (distance) C4'-P energy: -30.614 bonds (distance) P-C4' energy: -22.587 flat angles C4'-P-C4' energy: -33.031 flat angles P-C4'-P energy: -28.061 tors. eta vs tors. theta energy: -52.294 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: 3 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -553.074032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.074032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.556021 (E_RNA) where: Base-Base interactions energy: -409.952 where: short stacking energy: -154.193 Base-Backbone interact. energy: -0.000 local terms energy: -143.603331 where: bonds (distance) C4'-P energy: -14.859 bonds (distance) P-C4' energy: -28.880 flat angles C4'-P-C4' energy: -26.825 flat angles P-C4'-P energy: -24.024 tors. eta vs tors. theta energy: -49.015 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -562.592036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.592036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.889538 (E_RNA) where: Base-Base interactions energy: -409.826 where: short stacking energy: -156.257 Base-Backbone interact. energy: -0.008 local terms energy: -153.056198 where: bonds (distance) C4'-P energy: -23.672 bonds (distance) P-C4' energy: -19.208 flat angles C4'-P-C4' energy: -34.402 flat angles P-C4'-P energy: -25.893 tors. eta vs tors. theta energy: -49.881 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -540.782292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.782292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.936732 (E_RNA) where: Base-Base interactions energy: -382.863 where: short stacking energy: -138.267 Base-Backbone interact. energy: -0.003 local terms energy: -158.070985 where: bonds (distance) C4'-P energy: -27.857 bonds (distance) P-C4' energy: -26.073 flat angles C4'-P-C4' energy: -32.454 flat angles P-C4'-P energy: -22.006 tors. eta vs tors. theta energy: -49.680 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -447.669014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.669014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.512178 (E_RNA) where: Base-Base interactions energy: -325.118 where: short stacking energy: -128.674 Base-Backbone interact. energy: -0.027 local terms energy: -129.845185 where: bonds (distance) C4'-P energy: -24.175 bonds (distance) P-C4' energy: -29.227 flat angles C4'-P-C4' energy: -28.637 flat angles P-C4'-P energy: -9.786 tors. eta vs tors. theta energy: -38.019 Dist. restrs. and SS energy: 5.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.478 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -604.548853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.548853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.900366 (E_RNA) where: Base-Base interactions energy: -436.159 where: short stacking energy: -168.618 Base-Backbone interact. energy: -0.004 local terms energy: -168.741217 where: bonds (distance) C4'-P energy: -28.594 bonds (distance) P-C4' energy: -28.721 flat angles C4'-P-C4' energy: -34.915 flat angles P-C4'-P energy: -24.990 tors. eta vs tors. theta energy: -51.521 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.003 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -600.632591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.632591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.699718 (E_RNA) where: Base-Base interactions energy: -429.151 where: short stacking energy: -159.980 Base-Backbone interact. energy: -0.000 local terms energy: -171.548468 where: bonds (distance) C4'-P energy: -30.056 bonds (distance) P-C4' energy: -32.815 flat angles C4'-P-C4' energy: -34.233 flat angles P-C4'-P energy: -24.461 tors. eta vs tors. theta energy: -49.984 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -583.727181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.727181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.811275 (E_RNA) where: Base-Base interactions energy: -420.695 where: short stacking energy: -158.029 Base-Backbone interact. energy: -0.243 local terms energy: -163.043819 where: bonds (distance) C4'-P energy: -23.366 bonds (distance) P-C4' energy: -35.810 flat angles C4'-P-C4' energy: -30.255 flat angles P-C4'-P energy: -21.602 tors. eta vs tors. theta energy: -52.011 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.171 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -577.428837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.428837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.753587 (E_RNA) where: Base-Base interactions energy: -415.008 where: short stacking energy: -157.534 Base-Backbone interact. energy: -0.053 local terms energy: -162.691934 where: bonds (distance) C4'-P energy: -28.885 bonds (distance) P-C4' energy: -31.183 flat angles C4'-P-C4' energy: -32.695 flat angles P-C4'-P energy: -17.953 tors. eta vs tors. theta energy: -51.975 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -555.948613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.948613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.357485 (E_RNA) where: Base-Base interactions energy: -408.118 where: short stacking energy: -154.131 Base-Backbone interact. energy: -0.071 local terms energy: -148.167611 where: bonds (distance) C4'-P energy: -21.313 bonds (distance) P-C4' energy: -22.998 flat angles C4'-P-C4' energy: -30.933 flat angles P-C4'-P energy: -25.327 tors. eta vs tors. theta energy: -47.597 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -540.577973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.577973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.830793 (E_RNA) where: Base-Base interactions energy: -405.990 where: short stacking energy: -149.160 Base-Backbone interact. energy: -0.004 local terms energy: -134.836756 where: bonds (distance) C4'-P energy: -19.823 bonds (distance) P-C4' energy: -25.502 flat angles C4'-P-C4' energy: -24.852 flat angles P-C4'-P energy: -20.711 tors. eta vs tors. theta energy: -43.949 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -551.691488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.691488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.733172 (E_RNA) where: Base-Base interactions energy: -406.667 where: short stacking energy: -160.270 Base-Backbone interact. energy: -0.007 local terms energy: -145.059880 where: bonds (distance) C4'-P energy: -21.876 bonds (distance) P-C4' energy: -23.595 flat angles C4'-P-C4' energy: -32.652 flat angles P-C4'-P energy: -20.863 tors. eta vs tors. theta energy: -46.074 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -542.767592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.767592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.950841 (E_RNA) where: Base-Base interactions energy: -399.995 where: short stacking energy: -148.213 Base-Backbone interact. energy: -0.011 local terms energy: -142.944273 where: bonds (distance) C4'-P energy: -22.029 bonds (distance) P-C4' energy: -26.721 flat angles C4'-P-C4' energy: -23.747 flat angles P-C4'-P energy: -23.062 tors. eta vs tors. theta energy: -47.386 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -542.556407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.556407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.125074 (E_RNA) where: Base-Base interactions energy: -388.613 where: short stacking energy: -148.552 Base-Backbone interact. energy: -0.001 local terms energy: -154.511334 where: bonds (distance) C4'-P energy: -22.987 bonds (distance) P-C4' energy: -30.294 flat angles C4'-P-C4' energy: -29.856 flat angles P-C4'-P energy: -21.516 tors. eta vs tors. theta energy: -49.859 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -447.455436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.455436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.257997 (E_RNA) where: Base-Base interactions energy: -331.185 where: short stacking energy: -125.268 Base-Backbone interact. energy: -0.889 local terms energy: -123.004428 where: bonds (distance) C4'-P energy: -21.639 bonds (distance) P-C4' energy: -28.117 flat angles C4'-P-C4' energy: -23.507 flat angles P-C4'-P energy: -13.575 tors. eta vs tors. theta energy: -36.166 Dist. restrs. and SS energy: 5.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.821 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -589.747325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.747325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.983199 (E_RNA) where: Base-Base interactions energy: -422.817 where: short stacking energy: -159.799 Base-Backbone interact. energy: 0.562 local terms energy: -168.059858 where: bonds (distance) C4'-P energy: -33.012 bonds (distance) P-C4' energy: -28.338 flat angles C4'-P-C4' energy: -29.784 flat angles P-C4'-P energy: -26.893 tors. eta vs tors. theta energy: -50.033 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.331 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -588.269371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.269371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.547895 (E_RNA) where: Base-Base interactions energy: -422.714 where: short stacking energy: -164.311 Base-Backbone interact. energy: -0.001 local terms energy: -165.832422 where: bonds (distance) C4'-P energy: -28.422 bonds (distance) P-C4' energy: -28.727 flat angles C4'-P-C4' energy: -31.413 flat angles P-C4'-P energy: -25.731 tors. eta vs tors. theta energy: -51.538 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -580.847918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.847918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.425363 (E_RNA) where: Base-Base interactions energy: -421.773 where: short stacking energy: -161.975 Base-Backbone interact. energy: -0.002 local terms energy: -159.650130 where: bonds (distance) C4'-P energy: -26.504 bonds (distance) P-C4' energy: -28.702 flat angles C4'-P-C4' energy: -32.991 flat angles P-C4'-P energy: -23.834 tors. eta vs tors. theta energy: -47.619 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -566.976378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.976378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.190603 (E_RNA) where: Base-Base interactions energy: -416.235 where: short stacking energy: -159.654 Base-Backbone interact. energy: -0.042 local terms energy: -150.912948 where: bonds (distance) C4'-P energy: -19.925 bonds (distance) P-C4' energy: -31.129 flat angles C4'-P-C4' energy: -28.492 flat angles P-C4'-P energy: -24.827 tors. eta vs tors. theta energy: -46.540 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -561.510853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.510853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.613746 (E_RNA) where: Base-Base interactions energy: -418.041 where: short stacking energy: -156.557 Base-Backbone interact. energy: 1.011 local terms energy: -144.583364 where: bonds (distance) C4'-P energy: -24.351 bonds (distance) P-C4' energy: -19.772 flat angles C4'-P-C4' energy: -31.234 flat angles P-C4'-P energy: -19.327 tors. eta vs tors. theta energy: -49.899 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -565.952048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.952048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.265376 (E_RNA) where: Base-Base interactions energy: -421.383 where: short stacking energy: -162.696 Base-Backbone interact. energy: -0.003 local terms energy: -144.879094 where: bonds (distance) C4'-P energy: -19.507 bonds (distance) P-C4' energy: -22.901 flat angles C4'-P-C4' energy: -30.120 flat angles P-C4'-P energy: -22.971 tors. eta vs tors. theta energy: -49.379 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: 281 Temperature: 1.200000 Total energy: -548.094894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.094894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.643952 (E_RNA) where: Base-Base interactions energy: -393.648 where: short stacking energy: -144.478 Base-Backbone interact. energy: -0.195 local terms energy: -154.800728 where: bonds (distance) C4'-P energy: -30.094 bonds (distance) P-C4' energy: -24.636 flat angles C4'-P-C4' energy: -29.714 flat angles P-C4'-P energy: -24.320 tors. eta vs tors. theta energy: -46.037 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -551.020263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.020263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.991884 (E_RNA) where: Base-Base interactions energy: -411.649 where: short stacking energy: -160.208 Base-Backbone interact. energy: -0.011 local terms energy: -140.516171 where: bonds (distance) C4'-P energy: -23.954 bonds (distance) P-C4' energy: -14.495 flat angles C4'-P-C4' energy: -30.785 flat angles P-C4'-P energy: -24.235 tors. eta vs tors. theta energy: -47.048 Dist. restrs. and SS energy: 0.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.185 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -543.184686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.184686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.725174 (E_RNA) where: Base-Base interactions energy: -400.610 where: short stacking energy: -149.987 Base-Backbone interact. energy: -0.305 local terms energy: -143.254039 where: bonds (distance) C4'-P energy: -25.527 bonds (distance) P-C4' energy: -20.097 flat angles C4'-P-C4' energy: -30.758 flat angles P-C4'-P energy: -18.159 tors. eta vs tors. theta energy: -48.713 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.444 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -424.178006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.178006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.142647 (E_RNA) where: Base-Base interactions energy: -317.073 where: short stacking energy: -110.986 Base-Backbone interact. energy: 0.028 local terms energy: -116.224063 where: bonds (distance) C4'-P energy: -14.114 bonds (distance) P-C4' energy: -23.780 flat angles C4'-P-C4' energy: -24.000 flat angles P-C4'-P energy: -22.406 tors. eta vs tors. theta energy: -31.926 Dist. restrs. and SS energy: 6.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.127 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -602.471554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.471554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.756940 (E_RNA) where: Base-Base interactions energy: -430.816 where: short stacking energy: -167.400 Base-Backbone interact. energy: -0.002 local terms energy: -172.096234 where: bonds (distance) C4'-P energy: -29.558 bonds (distance) P-C4' energy: -29.229 flat angles C4'-P-C4' energy: -33.714 flat angles P-C4'-P energy: -26.170 tors. eta vs tors. theta energy: -53.424 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.157 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -593.726564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.726564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.751392 (E_RNA) where: Base-Base interactions energy: -428.381 where: short stacking energy: -157.915 Base-Backbone interact. energy: -0.002 local terms energy: -165.801108 where: bonds (distance) C4'-P energy: -22.873 bonds (distance) P-C4' energy: -32.992 flat angles C4'-P-C4' energy: -33.623 flat angles P-C4'-P energy: -24.477 tors. eta vs tors. theta energy: -51.835 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.432 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -581.554306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.554306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.865942 (E_RNA) where: Base-Base interactions energy: -421.476 where: short stacking energy: -157.382 Base-Backbone interact. energy: -0.005 local terms energy: -160.385086 where: bonds (distance) C4'-P energy: -30.225 bonds (distance) P-C4' energy: -22.848 flat angles C4'-P-C4' energy: -32.651 flat angles P-C4'-P energy: -22.236 tors. eta vs tors. theta energy: -52.426 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -574.372333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.372333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.686590 (E_RNA) where: Base-Base interactions energy: -411.295 where: short stacking energy: -151.830 Base-Backbone interact. energy: -0.000 local terms energy: -163.391554 where: bonds (distance) C4'-P energy: -27.568 bonds (distance) P-C4' energy: -27.465 flat angles C4'-P-C4' energy: -33.656 flat angles P-C4'-P energy: -26.346 tors. eta vs tors. theta energy: -48.356 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -561.591879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.591879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.068857 (E_RNA) where: Base-Base interactions energy: -419.704 where: short stacking energy: -160.062 Base-Backbone interact. energy: -0.006 local terms energy: -142.359277 where: bonds (distance) C4'-P energy: -20.547 bonds (distance) P-C4' energy: -22.383 flat angles C4'-P-C4' energy: -31.558 flat angles P-C4'-P energy: -21.275 tors. eta vs tors. theta energy: -46.597 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -553.189186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.189186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.426580 (E_RNA) where: Base-Base interactions energy: -405.760 where: short stacking energy: -154.284 Base-Backbone interact. energy: -0.009 local terms energy: -147.656649 where: bonds (distance) C4'-P energy: -22.974 bonds (distance) P-C4' energy: -25.008 flat angles C4'-P-C4' energy: -27.980 flat angles P-C4'-P energy: -22.928 tors. eta vs tors. theta energy: -48.766 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -556.286548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.286548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.626686 (E_RNA) where: Base-Base interactions energy: -416.290 where: short stacking energy: -158.588 Base-Backbone interact. energy: -0.043 local terms energy: -140.293731 where: bonds (distance) C4'-P energy: -27.015 bonds (distance) P-C4' energy: -20.121 flat angles C4'-P-C4' energy: -23.549 flat angles P-C4'-P energy: -20.988 tors. eta vs tors. theta energy: -48.621 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: 8, replica: 10 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -537.732764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.732764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.056869 (E_RNA) where: Base-Base interactions energy: -400.446 where: short stacking energy: -148.280 Base-Backbone interact. energy: -0.005 local terms energy: -137.605732 where: bonds (distance) C4'-P energy: -18.991 bonds (distance) P-C4' energy: -25.844 flat angles C4'-P-C4' energy: -25.116 flat angles P-C4'-P energy: -23.216 tors. eta vs tors. theta energy: -44.437 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: 3 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -540.728162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.728162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.201929 (E_RNA) where: Base-Base interactions energy: -407.360 where: short stacking energy: -151.437 Base-Backbone interact. energy: 4.260 local terms energy: -138.101634 where: bonds (distance) C4'-P energy: -16.221 bonds (distance) P-C4' energy: -25.752 flat angles C4'-P-C4' energy: -30.910 flat angles P-C4'-P energy: -14.981 tors. eta vs tors. theta energy: -50.238 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -431.964016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.964016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.259360 (E_RNA) where: Base-Base interactions energy: -303.802 where: short stacking energy: -115.312 Base-Backbone interact. energy: -0.059 local terms energy: -134.186883 where: bonds (distance) C4'-P energy: -26.677 bonds (distance) P-C4' energy: -21.928 flat angles C4'-P-C4' energy: -28.212 flat angles P-C4'-P energy: -19.264 tors. eta vs tors. theta energy: -38.106 Dist. restrs. and SS energy: 5.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.789 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -599.240713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.240713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.630740 (E_RNA) where: Base-Base interactions energy: -427.071 where: short stacking energy: -164.834 Base-Backbone interact. energy: -0.001 local terms energy: -172.558288 where: bonds (distance) C4'-P energy: -27.903 bonds (distance) P-C4' energy: -32.663 flat angles C4'-P-C4' energy: -34.799 flat angles P-C4'-P energy: -28.374 tors. eta vs tors. theta energy: -48.820 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -588.332786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.332786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.736004 (E_RNA) where: Base-Base interactions energy: -429.404 where: short stacking energy: -162.638 Base-Backbone interact. energy: 1.233 local terms energy: -161.028753 where: bonds (distance) C4'-P energy: -28.383 bonds (distance) P-C4' energy: -25.938 flat angles C4'-P-C4' energy: -35.343 flat angles P-C4'-P energy: -23.345 tors. eta vs tors. theta energy: -48.019 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.464 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -582.701992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.701992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.919643 (E_RNA) where: Base-Base interactions energy: -428.215 where: short stacking energy: -160.675 Base-Backbone interact. energy: -0.001 local terms energy: -154.704071 where: bonds (distance) C4'-P energy: -27.207 bonds (distance) P-C4' energy: -28.006 flat angles C4'-P-C4' energy: -25.983 flat angles P-C4'-P energy: -24.056 tors. eta vs tors. theta energy: -49.452 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -571.099334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.099334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.335983 (E_RNA) where: Base-Base interactions energy: -412.784 where: short stacking energy: -153.536 Base-Backbone interact. energy: -0.122 local terms energy: -158.429316 where: bonds (distance) C4'-P energy: -22.667 bonds (distance) P-C4' energy: -29.993 flat angles C4'-P-C4' energy: -30.199 flat angles P-C4'-P energy: -26.890 tors. eta vs tors. theta energy: -48.679 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -568.466822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.466822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.672807 (E_RNA) where: Base-Base interactions energy: -410.578 where: short stacking energy: -153.842 Base-Backbone interact. energy: -0.001 local terms energy: -158.093507 where: bonds (distance) C4'-P energy: -28.131 bonds (distance) P-C4' energy: -30.233 flat angles C4'-P-C4' energy: -31.491 flat angles P-C4'-P energy: -17.893 tors. eta vs tors. theta energy: -50.345 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: 5 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -571.540020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.540020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.854260 (E_RNA) where: Base-Base interactions energy: -410.710 where: short stacking energy: -150.351 Base-Backbone interact. energy: -0.000 local terms energy: -161.143639 where: bonds (distance) C4'-P energy: -23.834 bonds (distance) P-C4' energy: -32.058 flat angles C4'-P-C4' energy: -31.604 flat angles P-C4'-P energy: -25.311 tors. eta vs tors. theta energy: -48.336 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -549.403991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.403991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.798326 (E_RNA) where: Base-Base interactions energy: -399.077 where: short stacking energy: -150.179 Base-Backbone interact. energy: -0.360 local terms energy: -150.361792 where: bonds (distance) C4'-P energy: -25.395 bonds (distance) P-C4' energy: -23.472 flat angles C4'-P-C4' energy: -29.293 flat angles P-C4'-P energy: -23.500 tors. eta vs tors. theta energy: -48.703 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -552.339358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.339358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.479697 (E_RNA) where: Base-Base interactions energy: -418.903 where: short stacking energy: -156.494 Base-Backbone interact. energy: -0.002 local terms energy: -133.574679 where: bonds (distance) C4'-P energy: -20.530 bonds (distance) P-C4' energy: -24.348 flat angles C4'-P-C4' energy: -23.421 flat angles P-C4'-P energy: -18.618 tors. eta vs tors. theta energy: -46.659 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -527.434278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.434278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.227729 (E_RNA) where: Base-Base interactions energy: -389.145 where: short stacking energy: -143.930 Base-Backbone interact. energy: -0.001 local terms energy: -139.082148 where: bonds (distance) C4'-P energy: -24.222 bonds (distance) P-C4' energy: -22.523 flat angles C4'-P-C4' energy: -27.829 flat angles P-C4'-P energy: -17.586 tors. eta vs tors. theta energy: -46.922 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: 6 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -479.445028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.445028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.211339 (E_RNA) where: Base-Base interactions energy: -361.190 where: short stacking energy: -136.199 Base-Backbone interact. energy: 2.396 local terms energy: -126.597356 where: bonds (distance) C4'-P energy: -19.727 bonds (distance) P-C4' energy: -27.733 flat angles C4'-P-C4' energy: -20.080 flat angles P-C4'-P energy: -21.432 tors. eta vs tors. theta energy: -37.626 Dist. restrs. and SS energy: 2.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.179 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -594.881869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.881869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.019184 (E_RNA) where: Base-Base interactions energy: -432.845 where: short stacking energy: -159.450 Base-Backbone interact. energy: -0.051 local terms energy: -162.123061 where: bonds (distance) C4'-P energy: -21.966 bonds (distance) P-C4' energy: -27.486 flat angles C4'-P-C4' energy: -34.375 flat angles P-C4'-P energy: -25.643 tors. eta vs tors. theta energy: -52.653 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -596.763797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.763797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.077646 (E_RNA) where: Base-Base interactions energy: -425.154 where: short stacking energy: -163.274 Base-Backbone interact. energy: -0.010 local terms energy: -171.913385 where: bonds (distance) C4'-P energy: -31.479 bonds (distance) P-C4' energy: -29.975 flat angles C4'-P-C4' energy: -34.798 flat angles P-C4'-P energy: -25.401 tors. eta vs tors. theta energy: -50.260 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: 4 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -578.076233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.076233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.431068 (E_RNA) where: Base-Base interactions energy: -427.916 where: short stacking energy: -164.303 Base-Backbone interact. energy: -0.000 local terms energy: -150.514406 where: bonds (distance) C4'-P energy: -21.404 bonds (distance) P-C4' energy: -25.889 flat angles C4'-P-C4' energy: -33.280 flat angles P-C4'-P energy: -20.136 tors. eta vs tors. theta energy: -49.806 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -582.717369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.717369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.175190 (E_RNA) where: Base-Base interactions energy: -424.894 where: short stacking energy: -162.646 Base-Backbone interact. energy: -0.000 local terms energy: -158.698112 where: bonds (distance) C4'-P energy: -23.766 bonds (distance) P-C4' energy: -31.059 flat angles C4'-P-C4' energy: -29.112 flat angles P-C4'-P energy: -26.786 tors. eta vs tors. theta energy: -47.976 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.418 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -567.329013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.329013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.795072 (E_RNA) where: Base-Base interactions energy: -419.707 where: short stacking energy: -161.121 Base-Backbone interact. energy: -0.001 local terms energy: -148.415386 where: bonds (distance) C4'-P energy: -25.824 bonds (distance) P-C4' energy: -22.482 flat angles C4'-P-C4' energy: -29.301 flat angles P-C4'-P energy: -21.196 tors. eta vs tors. theta energy: -49.612 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.328 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -554.079611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.079611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.748951 (E_RNA) where: Base-Base interactions energy: -402.115 where: short stacking energy: -150.127 Base-Backbone interact. energy: -0.002 local terms energy: -152.632123 where: bonds (distance) C4'-P energy: -22.672 bonds (distance) P-C4' energy: -25.503 flat angles C4'-P-C4' energy: -31.149 flat angles P-C4'-P energy: -23.004 tors. eta vs tors. theta energy: -50.305 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -554.325592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.325592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.491985 (E_RNA) where: Base-Base interactions energy: -397.739 where: short stacking energy: -151.951 Base-Backbone interact. energy: -0.003 local terms energy: -156.749509 where: bonds (distance) C4'-P energy: -24.019 bonds (distance) P-C4' energy: -27.932 flat angles C4'-P-C4' energy: -27.441 flat angles P-C4'-P energy: -27.296 tors. eta vs tors. theta energy: -50.062 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -540.336397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.336397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.798887 (E_RNA) where: Base-Base interactions energy: -405.794 where: short stacking energy: -152.399 Base-Backbone interact. energy: -0.009 local terms energy: -135.629181 where: bonds (distance) C4'-P energy: -15.307 bonds (distance) P-C4' energy: -21.532 flat angles C4'-P-C4' energy: -29.506 flat angles P-C4'-P energy: -21.665 tors. eta vs tors. theta energy: -47.618 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.633 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -535.985488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.985488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.240263 (E_RNA) where: Base-Base interactions energy: -402.667 where: short stacking energy: -151.275 Base-Backbone interact. energy: -0.057 local terms energy: -133.516250 where: bonds (distance) C4'-P energy: -18.030 bonds (distance) P-C4' energy: -20.378 flat angles C4'-P-C4' energy: -24.811 flat angles P-C4'-P energy: -22.420 tors. eta vs tors. theta energy: -47.878 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: 6 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -436.191756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.191756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.819392 (E_RNA) where: Base-Base interactions energy: -319.738 where: short stacking energy: -117.275 Base-Backbone interact. energy: 2.014 local terms energy: -122.745750 where: bonds (distance) C4'-P energy: -21.353 bonds (distance) P-C4' energy: -23.253 flat angles C4'-P-C4' energy: -25.541 flat angles P-C4'-P energy: -17.471 tors. eta vs tors. theta energy: -35.128 Dist. restrs. and SS energy: 3.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.650 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -597.090881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.090881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.299980 (E_RNA) where: Base-Base interactions energy: -430.966 where: short stacking energy: -163.665 Base-Backbone interact. energy: -0.002 local terms energy: -166.331683 where: bonds (distance) C4'-P energy: -28.715 bonds (distance) P-C4' energy: -28.564 flat angles C4'-P-C4' energy: -34.149 flat angles P-C4'-P energy: -23.977 tors. eta vs tors. theta energy: -50.926 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -596.428093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.428093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.503600 (E_RNA) where: Base-Base interactions energy: -432.377 where: short stacking energy: -163.409 Base-Backbone interact. energy: -0.004 local terms energy: -164.122589 where: bonds (distance) C4'-P energy: -26.402 bonds (distance) P-C4' energy: -30.479 flat angles C4'-P-C4' energy: -34.247 flat angles P-C4'-P energy: -20.659 tors. eta vs tors. theta energy: -52.336 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -594.147079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.147079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.425289 (E_RNA) where: Base-Base interactions energy: -429.185 where: short stacking energy: -162.755 Base-Backbone interact. energy: -0.001 local terms energy: -165.239852 where: bonds (distance) C4'-P energy: -27.401 bonds (distance) P-C4' energy: -30.618 flat angles C4'-P-C4' energy: -29.217 flat angles P-C4'-P energy: -28.424 tors. eta vs tors. theta energy: -49.580 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: 1 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -586.289766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.289766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.404186 (E_RNA) where: Base-Base interactions energy: -425.219 where: short stacking energy: -160.334 Base-Backbone interact. energy: -0.001 local terms energy: -161.184124 where: bonds (distance) C4'-P energy: -23.477 bonds (distance) P-C4' energy: -31.580 flat angles C4'-P-C4' energy: -30.776 flat angles P-C4'-P energy: -25.756 tors. eta vs tors. theta energy: -49.596 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -572.377917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.377917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.818790 (E_RNA) where: Base-Base interactions energy: -410.481 where: short stacking energy: -150.602 Base-Backbone interact. energy: -0.003 local terms energy: -162.335193 where: bonds (distance) C4'-P energy: -25.585 bonds (distance) P-C4' energy: -27.881 flat angles C4'-P-C4' energy: -30.825 flat angles P-C4'-P energy: -26.923 tors. eta vs tors. theta energy: -51.120 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -564.298051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.298051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.643019 (E_RNA) where: Base-Base interactions energy: -410.854 where: short stacking energy: -157.911 Base-Backbone interact. energy: -0.157 local terms energy: -153.632302 where: bonds (distance) C4'-P energy: -25.412 bonds (distance) P-C4' energy: -24.010 flat angles C4'-P-C4' energy: -29.725 flat angles P-C4'-P energy: -25.072 tors. eta vs tors. theta energy: -49.413 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -550.157678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.157678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.450877 (E_RNA) where: Base-Base interactions energy: -406.882 where: short stacking energy: -148.083 Base-Backbone interact. energy: -0.041 local terms energy: -143.527236 where: bonds (distance) C4'-P energy: -19.306 bonds (distance) P-C4' energy: -26.346 flat angles C4'-P-C4' energy: -29.301 flat angles P-C4'-P energy: -20.695 tors. eta vs tors. theta energy: -47.879 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -540.383625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.383625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.709792 (E_RNA) where: Base-Base interactions energy: -399.638 where: short stacking energy: -147.166 Base-Backbone interact. energy: -0.069 local terms energy: -141.002772 where: bonds (distance) C4'-P energy: -21.276 bonds (distance) P-C4' energy: -21.530 flat angles C4'-P-C4' energy: -26.937 flat angles P-C4'-P energy: -21.917 tors. eta vs tors. theta energy: -49.343 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: 285 Temperature: 1.300000 Total energy: -537.853887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.853887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.566656 (E_RNA) where: Base-Base interactions energy: -391.805 where: short stacking energy: -153.036 Base-Backbone interact. energy: -0.295 local terms energy: -147.012727 where: bonds (distance) C4'-P energy: -22.251 bonds (distance) P-C4' energy: -29.980 flat angles C4'-P-C4' energy: -30.769 flat angles P-C4'-P energy: -18.067 tors. eta vs tors. theta energy: -45.945 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.546 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -417.994469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.994469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.544099 (E_RNA) where: Base-Base interactions energy: -302.614 where: short stacking energy: -116.957 Base-Backbone interact. energy: -0.177 local terms energy: -123.752726 where: bonds (distance) C4'-P energy: -27.271 bonds (distance) P-C4' energy: -24.474 flat angles C4'-P-C4' energy: -25.086 flat angles P-C4'-P energy: -11.949 tors. eta vs tors. theta energy: -34.973 Dist. restrs. and SS energy: 8.550 (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: 9 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -597.369890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.369890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.423288 (E_RNA) where: Base-Base interactions energy: -432.751 where: short stacking energy: -167.174 Base-Backbone interact. energy: -0.001 local terms energy: -164.671425 where: bonds (distance) C4'-P energy: -24.120 bonds (distance) P-C4' energy: -27.678 flat angles C4'-P-C4' energy: -35.489 flat angles P-C4'-P energy: -24.181 tors. eta vs tors. theta energy: -53.203 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -591.624513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.624513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.831340 (E_RNA) where: Base-Base interactions energy: -425.850 where: short stacking energy: -161.394 Base-Backbone interact. energy: -0.291 local terms energy: -165.690688 where: bonds (distance) C4'-P energy: -27.709 bonds (distance) P-C4' energy: -29.189 flat angles C4'-P-C4' energy: -32.014 flat angles P-C4'-P energy: -26.681 tors. eta vs tors. theta energy: -50.098 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -580.670398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.670398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.819140 (E_RNA) where: Base-Base interactions energy: -429.251 where: short stacking energy: -162.859 Base-Backbone interact. energy: -0.001 local terms energy: -151.566829 where: bonds (distance) C4'-P energy: -21.149 bonds (distance) P-C4' energy: -30.531 flat angles C4'-P-C4' energy: -29.356 flat angles P-C4'-P energy: -22.053 tors. eta vs tors. theta energy: -48.478 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -571.119534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.119534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.254733 (E_RNA) where: Base-Base interactions energy: -427.217 where: short stacking energy: -160.043 Base-Backbone interact. energy: -0.001 local terms energy: -144.037254 where: bonds (distance) C4'-P energy: -22.692 bonds (distance) P-C4' energy: -19.950 flat angles C4'-P-C4' energy: -30.286 flat angles P-C4'-P energy: -23.121 tors. eta vs tors. theta energy: -47.988 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -576.219955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.219955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.974697 (E_RNA) where: Base-Base interactions energy: -420.645 where: short stacking energy: -159.879 Base-Backbone interact. energy: -0.001 local terms energy: -156.328462 where: bonds (distance) C4'-P energy: -26.439 bonds (distance) P-C4' energy: -25.031 flat angles C4'-P-C4' energy: -33.203 flat angles P-C4'-P energy: -21.235 tors. eta vs tors. theta energy: -50.421 Dist. restrs. and SS energy: 0.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -566.228865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.228865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.314661 (E_RNA) where: Base-Base interactions energy: -425.201 where: short stacking energy: -162.148 Base-Backbone interact. energy: -0.048 local terms energy: -141.065964 where: bonds (distance) C4'-P energy: -21.769 bonds (distance) P-C4' energy: -17.226 flat angles C4'-P-C4' energy: -27.980 flat angles P-C4'-P energy: -23.687 tors. eta vs tors. theta energy: -50.405 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -561.814246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.814246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.055263 (E_RNA) where: Base-Base interactions energy: -412.165 where: short stacking energy: -157.196 Base-Backbone interact. energy: -0.001 local terms energy: -149.889193 where: bonds (distance) C4'-P energy: -25.585 bonds (distance) P-C4' energy: -26.316 flat angles C4'-P-C4' energy: -28.399 flat angles P-C4'-P energy: -22.365 tors. eta vs tors. theta energy: -47.223 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -534.988991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.988991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.349516 (E_RNA) where: Base-Base interactions energy: -394.292 where: short stacking energy: -147.084 Base-Backbone interact. energy: -0.286 local terms energy: -141.447887 where: bonds (distance) C4'-P energy: -28.171 bonds (distance) P-C4' energy: -25.483 flat angles C4'-P-C4' energy: -21.209 flat angles P-C4'-P energy: -19.560 tors. eta vs tors. theta energy: -47.024 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.677 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -536.049148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.049148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.513079 (E_RNA) where: Base-Base interactions energy: -398.945 where: short stacking energy: -143.402 Base-Backbone interact. energy: -0.003 local terms energy: -137.565648 where: bonds (distance) C4'-P energy: -24.969 bonds (distance) P-C4' energy: -23.427 flat angles C4'-P-C4' energy: -25.402 flat angles P-C4'-P energy: -14.903 tors. eta vs tors. theta energy: -48.866 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -432.132662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.132662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.535603 (E_RNA) where: Base-Base interactions energy: -317.016 where: short stacking energy: -119.523 Base-Backbone interact. energy: -0.794 local terms energy: -119.726330 where: bonds (distance) C4'-P energy: -15.661 bonds (distance) P-C4' energy: -25.279 flat angles C4'-P-C4' energy: -29.604 flat angles P-C4'-P energy: -17.568 tors. eta vs tors. theta energy: -31.614 Dist. restrs. and SS energy: 5.403 (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: 9 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -605.126020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.126020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.465631 (E_RNA) where: Base-Base interactions energy: -430.815 where: short stacking energy: -165.493 Base-Backbone interact. energy: -0.000 local terms energy: -174.650398 where: bonds (distance) C4'-P energy: -30.446 bonds (distance) P-C4' energy: -34.198 flat angles C4'-P-C4' energy: -31.746 flat angles P-C4'-P energy: -28.114 tors. eta vs tors. theta energy: -50.147 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: 1 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -593.296180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.296180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.219745 (E_RNA) where: Base-Base interactions energy: -429.495 where: short stacking energy: -167.691 Base-Backbone interact. energy: -0.005 local terms energy: -164.720364 where: bonds (distance) C4'-P energy: -28.659 bonds (distance) P-C4' energy: -32.306 flat angles C4'-P-C4' energy: -30.335 flat angles P-C4'-P energy: -22.343 tors. eta vs tors. theta energy: -51.078 Dist. restrs. and SS energy: 0.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -578.856654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.856654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.140605 (E_RNA) where: Base-Base interactions energy: -423.080 where: short stacking energy: -165.511 Base-Backbone interact. energy: -0.008 local terms energy: -156.053217 where: bonds (distance) C4'-P energy: -23.664 bonds (distance) P-C4' energy: -24.664 flat angles C4'-P-C4' energy: -31.125 flat angles P-C4'-P energy: -24.993 tors. eta vs tors. theta energy: -51.607 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -581.024800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.024800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.278663 (E_RNA) where: Base-Base interactions energy: -430.012 where: short stacking energy: -162.062 Base-Backbone interact. energy: -0.279 local terms energy: -150.987231 where: bonds (distance) C4'-P energy: -20.229 bonds (distance) P-C4' energy: -24.248 flat angles C4'-P-C4' energy: -34.513 flat angles P-C4'-P energy: -21.464 tors. eta vs tors. theta energy: -50.534 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -565.594343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.594343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.833756 (E_RNA) where: Base-Base interactions energy: -420.666 where: short stacking energy: -159.834 Base-Backbone interact. energy: -0.001 local terms energy: -145.166768 where: bonds (distance) C4'-P energy: -22.870 bonds (distance) P-C4' energy: -21.088 flat angles C4'-P-C4' energy: -32.049 flat angles P-C4'-P energy: -20.426 tors. eta vs tors. theta energy: -48.733 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -567.968920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.968920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.099115 (E_RNA) where: Base-Base interactions energy: -413.287 where: short stacking energy: -151.321 Base-Backbone interact. energy: -0.001 local terms energy: -154.810889 where: bonds (distance) C4'-P energy: -24.372 bonds (distance) P-C4' energy: -22.807 flat angles C4'-P-C4' energy: -33.278 flat angles P-C4'-P energy: -27.472 tors. eta vs tors. theta energy: -46.882 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -560.606937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.606937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.012540 (E_RNA) where: Base-Base interactions energy: -413.269 where: short stacking energy: -159.593 Base-Backbone interact. energy: -0.001 local terms energy: -147.742686 where: bonds (distance) C4'-P energy: -17.570 bonds (distance) P-C4' energy: -28.885 flat angles C4'-P-C4' energy: -26.328 flat angles P-C4'-P energy: -25.976 tors. eta vs tors. theta energy: -48.983 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: 3 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -533.017460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.017460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.770400 (E_RNA) where: Base-Base interactions energy: -396.931 where: short stacking energy: -152.426 Base-Backbone interact. energy: -0.021 local terms energy: -137.629589 where: bonds (distance) C4'-P energy: -21.077 bonds (distance) P-C4' energy: -24.225 flat angles C4'-P-C4' energy: -31.507 flat angles P-C4'-P energy: -11.165 tors. eta vs tors. theta energy: -49.654 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.811 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -521.519416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.519416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.814243 (E_RNA) where: Base-Base interactions energy: -384.161 where: short stacking energy: -152.535 Base-Backbone interact. energy: -0.008 local terms energy: -137.645392 where: bonds (distance) C4'-P energy: -21.854 bonds (distance) P-C4' energy: -20.230 flat angles C4'-P-C4' energy: -25.429 flat angles P-C4'-P energy: -21.539 tors. eta vs tors. theta energy: -48.594 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -441.851211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.851211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.970291 (E_RNA) where: Base-Base interactions energy: -325.931 where: short stacking energy: -122.156 Base-Backbone interact. energy: -0.042 local terms energy: -118.997057 where: bonds (distance) C4'-P energy: -18.681 bonds (distance) P-C4' energy: -27.154 flat angles C4'-P-C4' energy: -24.401 flat angles P-C4'-P energy: -12.918 tors. eta vs tors. theta energy: -35.844 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: 1, replica: 1 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -598.275071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.275071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.607133 (E_RNA) where: Base-Base interactions energy: -434.223 where: short stacking energy: -168.381 Base-Backbone interact. energy: -0.001 local terms energy: -164.382409 where: bonds (distance) C4'-P energy: -23.527 bonds (distance) P-C4' energy: -30.720 flat angles C4'-P-C4' energy: -31.064 flat angles P-C4'-P energy: -27.182 tors. eta vs tors. theta energy: -51.890 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -593.633786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.633786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.131290 (E_RNA) where: Base-Base interactions energy: -424.492 where: short stacking energy: -167.221 Base-Backbone interact. energy: -0.002 local terms energy: -169.637440 where: bonds (distance) C4'-P energy: -29.452 bonds (distance) P-C4' energy: -29.524 flat angles C4'-P-C4' energy: -34.091 flat angles P-C4'-P energy: -25.938 tors. eta vs tors. theta energy: -50.632 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: 3, replica: 7 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -583.758636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.758636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.093969 (E_RNA) where: Base-Base interactions energy: -430.942 where: short stacking energy: -162.249 Base-Backbone interact. energy: -0.001 local terms energy: -153.151024 where: bonds (distance) C4'-P energy: -27.056 bonds (distance) P-C4' energy: -24.731 flat angles C4'-P-C4' energy: -31.974 flat angles P-C4'-P energy: -21.754 tors. eta vs tors. theta energy: -47.636 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -592.152903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.152903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.496814 (E_RNA) where: Base-Base interactions energy: -424.761 where: short stacking energy: -163.744 Base-Backbone interact. energy: -0.003 local terms energy: -167.732388 where: bonds (distance) C4'-P energy: -28.212 bonds (distance) P-C4' energy: -29.568 flat angles C4'-P-C4' energy: -31.585 flat angles P-C4'-P energy: -26.168 tors. eta vs tors. theta energy: -52.199 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: 5, replica: 2 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -580.039356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.039356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.156999 (E_RNA) where: Base-Base interactions energy: -432.445 where: short stacking energy: -166.513 Base-Backbone interact. energy: -0.005 local terms energy: -147.706996 where: bonds (distance) C4'-P energy: -19.465 bonds (distance) P-C4' energy: -21.362 flat angles C4'-P-C4' energy: -29.788 flat angles P-C4'-P energy: -27.040 tors. eta vs tors. theta energy: -50.052 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: 4 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -559.491005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.491005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.675165 (E_RNA) where: Base-Base interactions energy: -409.915 where: short stacking energy: -145.136 Base-Backbone interact. energy: -0.027 local terms energy: -149.732839 where: bonds (distance) C4'-P energy: -24.951 bonds (distance) P-C4' energy: -30.606 flat angles C4'-P-C4' energy: -29.461 flat angles P-C4'-P energy: -14.092 tors. eta vs tors. theta energy: -50.624 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -566.669749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.669749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.127002 (E_RNA) where: Base-Base interactions energy: -417.361 where: short stacking energy: -157.046 Base-Backbone interact. energy: -0.001 local terms energy: -149.765639 where: bonds (distance) C4'-P energy: -20.087 bonds (distance) P-C4' energy: -27.552 flat angles C4'-P-C4' energy: -33.014 flat angles P-C4'-P energy: -18.466 tors. eta vs tors. theta energy: -50.646 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: 3 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -535.675920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.675920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.761012 (E_RNA) where: Base-Base interactions energy: -403.976 where: short stacking energy: -152.013 Base-Backbone interact. energy: 1.487 local terms energy: -133.271383 where: bonds (distance) C4'-P energy: -16.683 bonds (distance) P-C4' energy: -19.011 flat angles C4'-P-C4' energy: -28.724 flat angles P-C4'-P energy: -21.597 tors. eta vs tors. theta energy: -47.256 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -534.606483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.606483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.260343 (E_RNA) where: Base-Base interactions energy: -396.726 where: short stacking energy: -152.377 Base-Backbone interact. energy: 0.175 local terms energy: -138.708796 where: bonds (distance) C4'-P energy: -17.603 bonds (distance) P-C4' energy: -24.519 flat angles C4'-P-C4' energy: -23.502 flat angles P-C4'-P energy: -26.253 tors. eta vs tors. theta energy: -46.833 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: 6 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -395.663410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.663410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.133333 (E_RNA) where: Base-Base interactions energy: -290.919 where: short stacking energy: -102.761 Base-Backbone interact. energy: -0.768 local terms energy: -107.446975 where: bonds (distance) C4'-P energy: -16.887 bonds (distance) P-C4' energy: -26.936 flat angles C4'-P-C4' energy: -21.190 flat angles P-C4'-P energy: -10.914 tors. eta vs tors. theta energy: -31.520 Dist. restrs. and SS energy: 3.470 (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: 1 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -590.529811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.529811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.682516 (E_RNA) where: Base-Base interactions energy: -427.576 where: short stacking energy: -165.511 Base-Backbone interact. energy: -0.002 local terms energy: -163.105013 where: bonds (distance) C4'-P energy: -30.480 bonds (distance) P-C4' energy: -27.194 flat angles C4'-P-C4' energy: -33.534 flat angles P-C4'-P energy: -22.590 tors. eta vs tors. theta energy: -49.307 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -590.390009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.390009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.473619 (E_RNA) where: Base-Base interactions energy: -425.727 where: short stacking energy: -161.085 Base-Backbone interact. energy: -0.002 local terms energy: -164.744959 where: bonds (distance) C4'-P energy: -30.942 bonds (distance) P-C4' energy: -31.646 flat angles C4'-P-C4' energy: -28.933 flat angles P-C4'-P energy: -23.948 tors. eta vs tors. theta energy: -49.277 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -587.264799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.264799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.512771 (E_RNA) where: Base-Base interactions energy: -414.721 where: short stacking energy: -155.743 Base-Backbone interact. energy: -0.015 local terms energy: -172.776704 where: bonds (distance) C4'-P energy: -31.365 bonds (distance) P-C4' energy: -32.253 flat angles C4'-P-C4' energy: -34.668 flat angles P-C4'-P energy: -23.257 tors. eta vs tors. theta energy: -51.234 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: 4, replica: 2 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -584.998643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.998643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.384308 (E_RNA) where: Base-Base interactions energy: -429.774 where: short stacking energy: -163.668 Base-Backbone interact. energy: -0.002 local terms energy: -155.607690 where: bonds (distance) C4'-P energy: -22.029 bonds (distance) P-C4' energy: -25.792 flat angles C4'-P-C4' energy: -32.865 flat angles P-C4'-P energy: -23.870 tors. eta vs tors. theta energy: -51.051 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -573.034003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.034003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.830753 (E_RNA) where: Base-Base interactions energy: -419.882 where: short stacking energy: -162.302 Base-Backbone interact. energy: -0.045 local terms energy: -153.903664 where: bonds (distance) C4'-P energy: -24.814 bonds (distance) P-C4' energy: -25.029 flat angles C4'-P-C4' energy: -28.796 flat angles P-C4'-P energy: -23.287 tors. eta vs tors. theta energy: -51.977 Dist. restrs. and SS energy: 0.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -563.891769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.891769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.279860 (E_RNA) where: Base-Base interactions energy: -409.598 where: short stacking energy: -152.614 Base-Backbone interact. energy: -0.001 local terms energy: -154.681608 where: bonds (distance) C4'-P energy: -25.867 bonds (distance) P-C4' energy: -30.654 flat angles C4'-P-C4' energy: -29.903 flat angles P-C4'-P energy: -20.082 tors. eta vs tors. theta energy: -48.175 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -546.510575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.510575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.116989 (E_RNA) where: Base-Base interactions energy: -405.405 where: short stacking energy: -151.325 Base-Backbone interact. energy: -0.092 local terms energy: -141.619698 where: bonds (distance) C4'-P energy: -25.709 bonds (distance) P-C4' energy: -27.626 flat angles C4'-P-C4' energy: -22.783 flat angles P-C4'-P energy: -19.049 tors. eta vs tors. theta energy: -46.452 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: 8, replica: 10 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -537.321412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.321412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.633391 (E_RNA) where: Base-Base interactions energy: -397.251 where: short stacking energy: -146.947 Base-Backbone interact. energy: -0.297 local terms energy: -140.085475 where: bonds (distance) C4'-P energy: -23.571 bonds (distance) P-C4' energy: -25.975 flat angles C4'-P-C4' energy: -27.081 flat angles P-C4'-P energy: -16.744 tors. eta vs tors. theta energy: -46.715 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -514.043974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.043974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.569825 (E_RNA) where: Base-Base interactions energy: -373.006 where: short stacking energy: -143.377 Base-Backbone interact. energy: -0.005 local terms energy: -143.090008 where: bonds (distance) C4'-P energy: -22.282 bonds (distance) P-C4' energy: -21.465 flat angles C4'-P-C4' energy: -30.651 flat angles P-C4'-P energy: -22.208 tors. eta vs tors. theta energy: -46.485 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.532 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -438.291009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.291009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.281022 (E_RNA) where: Base-Base interactions energy: -327.851 where: short stacking energy: -116.894 Base-Backbone interact. energy: 1.390 local terms energy: -113.819813 where: bonds (distance) C4'-P energy: -13.163 bonds (distance) P-C4' energy: -24.243 flat angles C4'-P-C4' energy: -29.613 flat angles P-C4'-P energy: -14.048 tors. eta vs tors. theta energy: -32.752 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: 1, replica: 7 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -598.679054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.679054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.840358 (E_RNA) where: Base-Base interactions energy: -434.552 where: short stacking energy: -163.542 Base-Backbone interact. energy: -0.000 local terms energy: -164.287672 where: bonds (distance) C4'-P energy: -25.322 bonds (distance) P-C4' energy: -26.759 flat angles C4'-P-C4' energy: -36.024 flat angles P-C4'-P energy: -24.978 tors. eta vs tors. theta energy: -51.205 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -585.126554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.126554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.266870 (E_RNA) where: Base-Base interactions energy: -425.211 where: short stacking energy: -153.431 Base-Backbone interact. energy: -0.001 local terms energy: -160.055191 where: bonds (distance) C4'-P energy: -28.064 bonds (distance) P-C4' energy: -27.665 flat angles C4'-P-C4' energy: -31.139 flat angles P-C4'-P energy: -22.427 tors. eta vs tors. theta energy: -50.760 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -586.716531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.716531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.787410 (E_RNA) where: Base-Base interactions energy: -434.555 where: short stacking energy: -164.022 Base-Backbone interact. energy: -0.001 local terms energy: -152.231098 where: bonds (distance) C4'-P energy: -24.862 bonds (distance) P-C4' energy: -22.420 flat angles C4'-P-C4' energy: -30.528 flat angles P-C4'-P energy: -25.079 tors. eta vs tors. theta energy: -49.341 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -574.907665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.907665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.345494 (E_RNA) where: Base-Base interactions energy: -417.663 where: short stacking energy: -160.464 Base-Backbone interact. energy: -0.488 local terms energy: -157.194383 where: bonds (distance) C4'-P energy: -24.626 bonds (distance) P-C4' energy: -24.307 flat angles C4'-P-C4' energy: -34.404 flat angles P-C4'-P energy: -24.274 tors. eta vs tors. theta energy: -49.583 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -554.835648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.835648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.371379 (E_RNA) where: Base-Base interactions energy: -411.427 where: short stacking energy: -156.426 Base-Backbone interact. energy: -0.004 local terms energy: -143.940197 where: bonds (distance) C4'-P energy: -26.385 bonds (distance) P-C4' energy: -21.911 flat angles C4'-P-C4' energy: -30.198 flat angles P-C4'-P energy: -17.143 tors. eta vs tors. theta energy: -48.304 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: 6, replica: 8 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -569.055627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.055627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.142742 (E_RNA) where: Base-Base interactions energy: -415.345 where: short stacking energy: -157.311 Base-Backbone interact. energy: -0.000 local terms energy: -154.960551 where: bonds (distance) C4'-P energy: -23.444 bonds (distance) P-C4' energy: -26.694 flat angles C4'-P-C4' energy: -30.991 flat angles P-C4'-P energy: -22.029 tors. eta vs tors. theta energy: -51.803 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.163 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -567.030899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.030899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.259759 (E_RNA) where: Base-Base interactions energy: -408.891 where: short stacking energy: -153.774 Base-Backbone interact. energy: -0.124 local terms energy: -158.244199 where: bonds (distance) C4'-P energy: -28.889 bonds (distance) P-C4' energy: -23.313 flat angles C4'-P-C4' energy: -31.350 flat angles P-C4'-P energy: -24.983 tors. eta vs tors. theta energy: -49.710 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -544.409266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.409266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.860375 (E_RNA) where: Base-Base interactions energy: -409.474 where: short stacking energy: -150.322 Base-Backbone interact. energy: 0.753 local terms energy: -136.139589 where: bonds (distance) C4'-P energy: -11.983 bonds (distance) P-C4' energy: -20.837 flat angles C4'-P-C4' energy: -30.327 flat angles P-C4'-P energy: -23.836 tors. eta vs tors. theta energy: -49.156 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -516.237418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.237418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.632289 (E_RNA) where: Base-Base interactions energy: -385.397 where: short stacking energy: -140.208 Base-Backbone interact. energy: -0.012 local terms energy: -131.223450 where: bonds (distance) C4'-P energy: -19.469 bonds (distance) P-C4' energy: -23.971 flat angles C4'-P-C4' energy: -26.592 flat angles P-C4'-P energy: -18.294 tors. eta vs tors. theta energy: -42.897 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -425.790720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.790720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.366981 (E_RNA) where: Base-Base interactions energy: -303.295 where: short stacking energy: -116.241 Base-Backbone interact. energy: -0.250 local terms energy: -126.822228 where: bonds (distance) C4'-P energy: -27.589 bonds (distance) P-C4' energy: -15.383 flat angles C4'-P-C4' energy: -27.360 flat angles P-C4'-P energy: -20.752 tors. eta vs tors. theta energy: -35.738 Dist. restrs. and SS energy: 4.576 (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: 7 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -599.744561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.744561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.955172 (E_RNA) where: Base-Base interactions energy: -434.335 where: short stacking energy: -164.713 Base-Backbone interact. energy: -0.003 local terms energy: -165.616739 where: bonds (distance) C4'-P energy: -24.399 bonds (distance) P-C4' energy: -28.632 flat angles C4'-P-C4' energy: -35.678 flat angles P-C4'-P energy: -26.557 tors. eta vs tors. theta energy: -50.351 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -594.386622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.386622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.906866 (E_RNA) where: Base-Base interactions energy: -423.144 where: short stacking energy: -160.649 Base-Backbone interact. energy: -0.012 local terms energy: -171.750259 where: bonds (distance) C4'-P energy: -28.363 bonds (distance) P-C4' energy: -36.686 flat angles C4'-P-C4' energy: -34.343 flat angles P-C4'-P energy: -22.831 tors. eta vs tors. theta energy: -49.528 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -571.492374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.492374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.131853 (E_RNA) where: Base-Base interactions energy: -415.300 where: short stacking energy: -159.639 Base-Backbone interact. energy: -0.009 local terms energy: -157.101788 where: bonds (distance) C4'-P energy: -29.032 bonds (distance) P-C4' energy: -30.699 flat angles C4'-P-C4' energy: -31.199 flat angles P-C4'-P energy: -21.495 tors. eta vs tors. theta energy: -44.676 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.279 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -576.045313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.045313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.190644 (E_RNA) where: Base-Base interactions energy: -424.708 where: short stacking energy: -164.231 Base-Backbone interact. energy: -0.002 local terms energy: -151.480942 where: bonds (distance) C4'-P energy: -23.946 bonds (distance) P-C4' energy: -26.247 flat angles C4'-P-C4' energy: -29.203 flat angles P-C4'-P energy: -20.716 tors. eta vs tors. theta energy: -51.369 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -566.688672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.688672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.905460 (E_RNA) where: Base-Base interactions energy: -414.903 where: short stacking energy: -157.268 Base-Backbone interact. energy: -0.002 local terms energy: -152.000577 where: bonds (distance) C4'-P energy: -27.203 bonds (distance) P-C4' energy: -23.522 flat angles C4'-P-C4' energy: -29.440 flat angles P-C4'-P energy: -23.627 tors. eta vs tors. theta energy: -48.209 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: 8 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -571.373847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.373847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.798917 (E_RNA) where: Base-Base interactions energy: -419.447 where: short stacking energy: -157.655 Base-Backbone interact. energy: -0.001 local terms energy: -152.350441 where: bonds (distance) C4'-P energy: -25.610 bonds (distance) P-C4' energy: -26.467 flat angles C4'-P-C4' energy: -29.302 flat angles P-C4'-P energy: -21.531 tors. eta vs tors. theta energy: -49.440 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: 7, replica: 4 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -556.735104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.735104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.929976 (E_RNA) where: Base-Base interactions energy: -405.718 where: short stacking energy: -157.131 Base-Backbone interact. energy: -0.011 local terms energy: -151.345753 where: bonds (distance) C4'-P energy: -20.576 bonds (distance) P-C4' energy: -26.517 flat angles C4'-P-C4' energy: -32.522 flat angles P-C4'-P energy: -23.700 tors. eta vs tors. theta energy: -48.031 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.146 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -525.458742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.458742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.733757 (E_RNA) where: Base-Base interactions energy: -383.498 where: short stacking energy: -145.700 Base-Backbone interact. energy: 0.218 local terms energy: -145.404768 where: bonds (distance) C4'-P energy: -24.171 bonds (distance) P-C4' energy: -33.753 flat angles C4'-P-C4' energy: -22.008 flat angles P-C4'-P energy: -19.957 tors. eta vs tors. theta energy: -45.516 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.951 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -534.559863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.559863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.154763 (E_RNA) where: Base-Base interactions energy: -403.855 where: short stacking energy: -152.946 Base-Backbone interact. energy: -0.003 local terms energy: -132.321824 where: bonds (distance) C4'-P energy: -21.664 bonds (distance) P-C4' energy: -21.191 flat angles C4'-P-C4' energy: -28.318 flat angles P-C4'-P energy: -13.799 tors. eta vs tors. theta energy: -47.350 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.025 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -424.496949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.496949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.476164 (E_RNA) where: Base-Base interactions energy: -311.566 where: short stacking energy: -117.298 Base-Backbone interact. energy: 0.609 local terms energy: -117.519496 where: bonds (distance) C4'-P energy: -25.526 bonds (distance) P-C4' energy: -22.230 flat angles C4'-P-C4' energy: -20.009 flat angles P-C4'-P energy: -15.993 tors. eta vs tors. theta energy: -33.762 Dist. restrs. and SS energy: 3.979 (S_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: 292 Temperature: 0.900000 Total energy: -600.548373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.548373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.613802 (E_RNA) where: Base-Base interactions energy: -441.246 where: short stacking energy: -166.815 Base-Backbone interact. energy: -0.000 local terms energy: -159.367125 where: bonds (distance) C4'-P energy: -26.544 bonds (distance) P-C4' energy: -26.794 flat angles C4'-P-C4' energy: -33.821 flat angles P-C4'-P energy: -24.532 tors. eta vs tors. theta energy: -47.677 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -597.738823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.738823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.960519 (E_RNA) where: Base-Base interactions energy: -429.802 where: short stacking energy: -165.538 Base-Backbone interact. energy: 0.554 local terms energy: -168.711813 where: bonds (distance) C4'-P energy: -31.982 bonds (distance) P-C4' energy: -28.444 flat angles C4'-P-C4' energy: -32.096 flat angles P-C4'-P energy: -27.111 tors. eta vs tors. theta energy: -49.079 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -583.231345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.231345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.630537 (E_RNA) where: Base-Base interactions energy: -420.376 where: short stacking energy: -159.107 Base-Backbone interact. energy: -0.041 local terms energy: -163.212808 where: bonds (distance) C4'-P energy: -27.891 bonds (distance) P-C4' energy: -24.570 flat angles C4'-P-C4' energy: -32.588 flat angles P-C4'-P energy: -26.098 tors. eta vs tors. theta energy: -52.066 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -578.526548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.526548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.927383 (E_RNA) where: Base-Base interactions energy: -428.099 where: short stacking energy: -159.051 Base-Backbone interact. energy: -0.290 local terms energy: -150.675941 where: bonds (distance) C4'-P energy: -26.045 bonds (distance) P-C4' energy: -20.201 flat angles C4'-P-C4' energy: -28.307 flat angles P-C4'-P energy: -23.301 tors. eta vs tors. theta energy: -52.822 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.138 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -575.094201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.094201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.315734 (E_RNA) where: Base-Base interactions energy: -416.607 where: short stacking energy: -161.693 Base-Backbone interact. energy: -0.002 local terms energy: -160.690853 where: bonds (distance) C4'-P energy: -25.599 bonds (distance) P-C4' energy: -27.677 flat angles C4'-P-C4' energy: -32.776 flat angles P-C4'-P energy: -24.726 tors. eta vs tors. theta energy: -49.914 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.984 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -563.415848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.415848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.963691 (E_RNA) where: Base-Base interactions energy: -405.872 where: short stacking energy: -155.367 Base-Backbone interact. energy: -0.001 local terms energy: -158.091214 where: bonds (distance) C4'-P energy: -25.158 bonds (distance) P-C4' energy: -30.006 flat angles C4'-P-C4' energy: -32.062 flat angles P-C4'-P energy: -20.431 tors. eta vs tors. theta energy: -50.435 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -557.668339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.668339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.052814 (E_RNA) where: Base-Base interactions energy: -398.040 where: short stacking energy: -155.365 Base-Backbone interact. energy: -0.514 local terms energy: -159.747668 where: bonds (distance) C4'-P energy: -26.749 bonds (distance) P-C4' energy: -24.683 flat angles C4'-P-C4' energy: -35.108 flat angles P-C4'-P energy: -20.974 tors. eta vs tors. theta energy: -52.234 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.249 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -523.230224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.230224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.806421 (E_RNA) where: Base-Base interactions energy: -390.130 where: short stacking energy: -148.418 Base-Backbone interact. energy: -0.011 local terms energy: -133.665977 where: bonds (distance) C4'-P energy: -18.279 bonds (distance) P-C4' energy: -21.425 flat angles C4'-P-C4' energy: -27.596 flat angles P-C4'-P energy: -18.594 tors. eta vs tors. theta energy: -47.772 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: 9, replica: 10 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -520.478773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.478773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.936614 (E_RNA) where: Base-Base interactions energy: -388.231 where: short stacking energy: -144.299 Base-Backbone interact. energy: -0.008 local terms energy: -132.978026 where: bonds (distance) C4'-P energy: -24.263 bonds (distance) P-C4' energy: -23.713 flat angles C4'-P-C4' energy: -21.720 flat angles P-C4'-P energy: -20.897 tors. eta vs tors. theta energy: -42.385 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.280 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -419.518683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.518683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.075872 (E_RNA) where: Base-Base interactions energy: -308.007 where: short stacking energy: -105.043 Base-Backbone interact. energy: -0.018 local terms energy: -113.050536 where: bonds (distance) C4'-P energy: -19.892 bonds (distance) P-C4' energy: -30.049 flat angles C4'-P-C4' energy: -22.725 flat angles P-C4'-P energy: -10.869 tors. eta vs tors. theta energy: -29.516 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: 9 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -597.618455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.618455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.842882 (E_RNA) where: Base-Base interactions energy: -428.557 where: short stacking energy: -164.618 Base-Backbone interact. energy: -0.001 local terms energy: -169.804030 where: bonds (distance) C4'-P energy: -25.568 bonds (distance) P-C4' energy: -33.084 flat angles C4'-P-C4' energy: -35.726 flat angles P-C4'-P energy: -23.704 tors. eta vs tors. theta energy: -51.723 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.520 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -585.935386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.935386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.045001 (E_RNA) where: Base-Base interactions energy: -432.635 where: short stacking energy: -165.486 Base-Backbone interact. energy: -0.002 local terms energy: -153.408601 where: bonds (distance) C4'-P energy: -23.552 bonds (distance) P-C4' energy: -27.743 flat angles C4'-P-C4' energy: -31.644 flat angles P-C4'-P energy: -21.821 tors. eta vs tors. theta energy: -48.648 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -579.241980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.241980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.590660 (E_RNA) where: Base-Base interactions energy: -428.720 where: short stacking energy: -165.411 Base-Backbone interact. energy: -0.001 local terms energy: -150.869367 where: bonds (distance) C4'-P energy: -21.148 bonds (distance) P-C4' energy: -23.799 flat angles C4'-P-C4' energy: -29.985 flat angles P-C4'-P energy: -25.158 tors. eta vs tors. theta energy: -50.779 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -576.613817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.613817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.868420 (E_RNA) where: Base-Base interactions energy: -423.794 where: short stacking energy: -156.425 Base-Backbone interact. energy: 0.096 local terms energy: -153.512876 where: bonds (distance) C4'-P energy: -20.725 bonds (distance) P-C4' energy: -31.201 flat angles C4'-P-C4' energy: -25.945 flat angles P-C4'-P energy: -23.947 tors. eta vs tors. theta energy: -51.694 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.343 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -570.719316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.719316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.810307 (E_RNA) where: Base-Base interactions energy: -416.571 where: short stacking energy: -161.080 Base-Backbone interact. energy: -0.003 local terms energy: -154.235659 where: bonds (distance) C4'-P energy: -26.268 bonds (distance) P-C4' energy: -19.758 flat angles C4'-P-C4' energy: -32.580 flat angles P-C4'-P energy: -25.590 tors. eta vs tors. theta energy: -50.040 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -556.257644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.257644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.350469 (E_RNA) where: Base-Base interactions energy: -414.139 where: short stacking energy: -154.052 Base-Backbone interact. energy: -0.004 local terms energy: -142.207069 where: bonds (distance) C4'-P energy: -20.468 bonds (distance) P-C4' energy: -19.544 flat angles C4'-P-C4' energy: -29.533 flat angles P-C4'-P energy: -25.058 tors. eta vs tors. theta energy: -47.603 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -553.783683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.783683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.989333 (E_RNA) where: Base-Base interactions energy: -404.551 where: short stacking energy: -154.297 Base-Backbone interact. energy: -0.010 local terms energy: -149.427645 where: bonds (distance) C4'-P energy: -21.567 bonds (distance) P-C4' energy: -25.156 flat angles C4'-P-C4' energy: -32.589 flat angles P-C4'-P energy: -20.088 tors. eta vs tors. theta energy: -50.029 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -531.027873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.027873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.665820 (E_RNA) where: Base-Base interactions energy: -388.985 where: short stacking energy: -144.055 Base-Backbone interact. energy: -0.127 local terms energy: -144.830322 where: bonds (distance) C4'-P energy: -21.300 bonds (distance) P-C4' energy: -33.033 flat angles C4'-P-C4' energy: -29.152 flat angles P-C4'-P energy: -15.190 tors. eta vs tors. theta energy: -46.156 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.277 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -523.329956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.329956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.434818 (E_RNA) where: Base-Base interactions energy: -393.740 where: short stacking energy: -141.426 Base-Backbone interact. energy: -0.007 local terms energy: -129.687986 where: bonds (distance) C4'-P energy: -24.543 bonds (distance) P-C4' energy: -19.031 flat angles C4'-P-C4' energy: -25.992 flat angles P-C4'-P energy: -11.645 tors. eta vs tors. theta energy: -48.477 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -422.958049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.958049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.818330 (E_RNA) where: Base-Base interactions energy: -314.768 where: short stacking energy: -117.203 Base-Backbone interact. energy: 0.877 local terms energy: -112.927493 where: bonds (distance) C4'-P energy: -17.975 bonds (distance) P-C4' energy: -18.771 flat angles C4'-P-C4' energy: -25.236 flat angles P-C4'-P energy: -20.045 tors. eta vs tors. theta energy: -30.901 Dist. restrs. and SS energy: 3.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -596.108376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.108376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.340948 (E_RNA) where: Base-Base interactions energy: -436.976 where: short stacking energy: -169.201 Base-Backbone interact. energy: -0.122 local terms energy: -159.243534 where: bonds (distance) C4'-P energy: -25.122 bonds (distance) P-C4' energy: -24.263 flat angles C4'-P-C4' energy: -31.908 flat angles P-C4'-P energy: -28.158 tors. eta vs tors. theta energy: -49.793 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -596.510343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.510343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.829159 (E_RNA) where: Base-Base interactions energy: -434.475 where: short stacking energy: -165.365 Base-Backbone interact. energy: -0.001 local terms energy: -162.352951 where: bonds (distance) C4'-P energy: -24.953 bonds (distance) P-C4' energy: -30.128 flat angles C4'-P-C4' energy: -33.932 flat angles P-C4'-P energy: -23.631 tors. eta vs tors. theta energy: -49.709 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -585.220463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.220463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.441661 (E_RNA) where: Base-Base interactions energy: -422.146 where: short stacking energy: -158.909 Base-Backbone interact. energy: -0.001 local terms energy: -163.632547 where: bonds (distance) C4'-P energy: -24.946 bonds (distance) P-C4' energy: -30.307 flat angles C4'-P-C4' energy: -31.501 flat angles P-C4'-P energy: -24.851 tors. eta vs tors. theta energy: -52.027 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.338 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -577.783862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.783862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.022404 (E_RNA) where: Base-Base interactions energy: -419.220 where: short stacking energy: -156.397 Base-Backbone interact. energy: -0.002 local terms energy: -158.799703 where: bonds (distance) C4'-P energy: -25.663 bonds (distance) P-C4' energy: -29.213 flat angles C4'-P-C4' energy: -30.338 flat angles P-C4'-P energy: -25.008 tors. eta vs tors. theta energy: -48.577 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: 5, replica: 8 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -569.393252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.393252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.517801 (E_RNA) where: Base-Base interactions energy: -414.726 where: short stacking energy: -152.162 Base-Backbone interact. energy: -0.002 local terms energy: -155.802907 where: bonds (distance) C4'-P energy: -19.357 bonds (distance) P-C4' energy: -31.224 flat angles C4'-P-C4' energy: -29.081 flat angles P-C4'-P energy: -26.520 tors. eta vs tors. theta energy: -49.621 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.013 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -574.514417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.514417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.036365 (E_RNA) where: Base-Base interactions energy: -415.007 where: short stacking energy: -157.100 Base-Backbone interact. energy: -0.008 local terms energy: -160.021330 where: bonds (distance) C4'-P energy: -27.670 bonds (distance) P-C4' energy: -28.385 flat angles C4'-P-C4' energy: -33.446 flat angles P-C4'-P energy: -19.805 tors. eta vs tors. theta energy: -50.715 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -560.288360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.288360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.450961 (E_RNA) where: Base-Base interactions energy: -405.966 where: short stacking energy: -159.757 Base-Backbone interact. energy: -0.005 local terms energy: -155.699516 where: bonds (distance) C4'-P energy: -26.396 bonds (distance) P-C4' energy: -28.745 flat angles C4'-P-C4' energy: -31.783 flat angles P-C4'-P energy: -20.345 tors. eta vs tors. theta energy: -48.430 Dist. restrs. and SS energy: 1.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.220 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -538.935858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.935858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.370293 (E_RNA) where: Base-Base interactions energy: -408.337 where: short stacking energy: -155.579 Base-Backbone interact. energy: -0.001 local terms energy: -134.614596 where: bonds (distance) C4'-P energy: -22.694 bonds (distance) P-C4' energy: -13.354 flat angles C4'-P-C4' energy: -26.159 flat angles P-C4'-P energy: -23.473 tors. eta vs tors. theta energy: -48.935 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.582 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -532.225648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.225648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.451417 (E_RNA) where: Base-Base interactions energy: -402.317 where: short stacking energy: -157.146 Base-Backbone interact. energy: -0.001 local terms energy: -130.133076 where: bonds (distance) C4'-P energy: -12.937 bonds (distance) P-C4' energy: -12.300 flat angles C4'-P-C4' energy: -33.002 flat angles P-C4'-P energy: -25.206 tors. eta vs tors. theta energy: -46.688 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: 6 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -428.831091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.831091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.137869 (E_RNA) where: Base-Base interactions energy: -318.058 where: short stacking energy: -113.120 Base-Backbone interact. energy: 0.860 local terms energy: -115.939707 where: bonds (distance) C4'-P energy: -21.041 bonds (distance) P-C4' energy: -21.619 flat angles C4'-P-C4' energy: -27.789 flat angles P-C4'-P energy: -14.364 tors. eta vs tors. theta energy: -31.126 Dist. restrs. and SS energy: 4.307 (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: 9 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -597.275011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.275011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.433921 (E_RNA) where: Base-Base interactions energy: -433.871 where: short stacking energy: -170.061 Base-Backbone interact. energy: -0.002 local terms energy: -163.560643 where: bonds (distance) C4'-P energy: -28.896 bonds (distance) P-C4' energy: -29.745 flat angles C4'-P-C4' energy: -30.243 flat angles P-C4'-P energy: -23.324 tors. eta vs tors. theta energy: -51.353 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -588.912561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.912561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.050187 (E_RNA) where: Base-Base interactions energy: -435.072 where: short stacking energy: -163.812 Base-Backbone interact. energy: -0.001 local terms energy: -153.977071 where: bonds (distance) C4'-P energy: -19.963 bonds (distance) P-C4' energy: -26.523 flat angles C4'-P-C4' energy: -30.661 flat angles P-C4'-P energy: -26.499 tors. eta vs tors. theta energy: -50.331 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: 7 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -583.112691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.112691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.429862 (E_RNA) where: Base-Base interactions energy: -424.469 where: short stacking energy: -160.268 Base-Backbone interact. energy: -0.000 local terms energy: -158.960733 where: bonds (distance) C4'-P energy: -26.851 bonds (distance) P-C4' energy: -28.752 flat angles C4'-P-C4' energy: -28.820 flat angles P-C4'-P energy: -23.474 tors. eta vs tors. theta energy: -51.065 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -574.332586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.332586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.430844 (E_RNA) where: Base-Base interactions energy: -417.059 where: short stacking energy: -160.137 Base-Backbone interact. energy: -0.133 local terms energy: -159.878746 where: bonds (distance) C4'-P energy: -24.136 bonds (distance) P-C4' energy: -31.893 flat angles C4'-P-C4' energy: -32.635 flat angles P-C4'-P energy: -22.776 tors. eta vs tors. theta energy: -48.439 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.640 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -575.355117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.355117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.573703 (E_RNA) where: Base-Base interactions energy: -422.990 where: short stacking energy: -163.554 Base-Backbone interact. energy: -0.002 local terms energy: -152.582659 where: bonds (distance) C4'-P energy: -26.019 bonds (distance) P-C4' energy: -26.154 flat angles C4'-P-C4' energy: -30.996 flat angles P-C4'-P energy: -23.706 tors. eta vs tors. theta energy: -45.707 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -565.942382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.942382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.395139 (E_RNA) where: Base-Base interactions energy: -409.704 where: short stacking energy: -159.560 Base-Backbone interact. energy: -0.003 local terms energy: -156.688026 where: bonds (distance) C4'-P energy: -26.188 bonds (distance) P-C4' energy: -27.477 flat angles C4'-P-C4' energy: -27.445 flat angles P-C4'-P energy: -23.902 tors. eta vs tors. theta energy: -51.676 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -567.223441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.223441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.492055 (E_RNA) where: Base-Base interactions energy: -422.341 where: short stacking energy: -162.208 Base-Backbone interact. energy: -0.006 local terms energy: -145.145102 where: bonds (distance) C4'-P energy: -17.524 bonds (distance) P-C4' energy: -25.696 flat angles C4'-P-C4' energy: -31.073 flat angles P-C4'-P energy: -19.665 tors. eta vs tors. theta energy: -51.187 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -543.620173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.620173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.881075 (E_RNA) where: Base-Base interactions energy: -406.430 where: short stacking energy: -153.099 Base-Backbone interact. energy: -0.005 local terms energy: -140.072911 where: bonds (distance) C4'-P energy: -16.015 bonds (distance) P-C4' energy: -26.008 flat angles C4'-P-C4' energy: -29.897 flat angles P-C4'-P energy: -20.864 tors. eta vs tors. theta energy: -47.289 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.627 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -543.651550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.651550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.945980 (E_RNA) where: Base-Base interactions energy: -399.789 where: short stacking energy: -155.864 Base-Backbone interact. energy: -0.029 local terms energy: -144.246932 where: bonds (distance) C4'-P energy: -20.977 bonds (distance) P-C4' energy: -19.717 flat angles C4'-P-C4' energy: -30.148 flat angles P-C4'-P energy: -25.432 tors. eta vs tors. theta energy: -47.973 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.119 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -417.309159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.309159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.748720 (E_RNA) where: Base-Base interactions energy: -324.249 where: short stacking energy: -117.869 Base-Backbone interact. energy: 4.027 local terms energy: -102.527489 where: bonds (distance) C4'-P energy: -12.148 bonds (distance) P-C4' energy: -15.389 flat angles C4'-P-C4' energy: -21.695 flat angles P-C4'-P energy: -17.878 tors. eta vs tors. theta energy: -35.418 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: 1, replica: 9 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -603.952610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.952610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.999036 (E_RNA) where: Base-Base interactions energy: -434.380 where: short stacking energy: -162.056 Base-Backbone interact. energy: -0.124 local terms energy: -169.495864 where: bonds (distance) C4'-P energy: -32.692 bonds (distance) P-C4' energy: -28.541 flat angles C4'-P-C4' energy: -32.300 flat angles P-C4'-P energy: -26.656 tors. eta vs tors. theta energy: -49.306 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -587.514267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.514267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.849116 (E_RNA) where: Base-Base interactions energy: -424.641 where: short stacking energy: -159.214 Base-Backbone interact. energy: -0.003 local terms energy: -163.204930 where: bonds (distance) C4'-P energy: -29.555 bonds (distance) P-C4' energy: -26.878 flat angles C4'-P-C4' energy: -32.882 flat angles P-C4'-P energy: -24.032 tors. eta vs tors. theta energy: -49.858 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -584.580036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.580036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.859728 (E_RNA) where: Base-Base interactions energy: -423.103 where: short stacking energy: -161.960 Base-Backbone interact. energy: -0.001 local terms energy: -161.756013 where: bonds (distance) C4'-P energy: -21.273 bonds (distance) P-C4' energy: -33.699 flat angles C4'-P-C4' energy: -30.893 flat angles P-C4'-P energy: -25.648 tors. eta vs tors. theta energy: -50.244 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -582.544621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.544621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.621315 (E_RNA) where: Base-Base interactions energy: -429.071 where: short stacking energy: -159.036 Base-Backbone interact. energy: -0.278 local terms energy: -155.192989 where: bonds (distance) C4'-P energy: -19.537 bonds (distance) P-C4' energy: -27.791 flat angles C4'-P-C4' energy: -33.479 flat angles P-C4'-P energy: -26.594 tors. eta vs tors. theta energy: -47.793 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.920 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -578.990980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.990980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.053934 (E_RNA) where: Base-Base interactions energy: -420.644 where: short stacking energy: -162.262 Base-Backbone interact. energy: -0.002 local terms energy: -158.408224 where: bonds (distance) C4'-P energy: -23.142 bonds (distance) P-C4' energy: -25.115 flat angles C4'-P-C4' energy: -33.753 flat angles P-C4'-P energy: -26.237 tors. eta vs tors. theta energy: -50.161 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -557.362760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.362760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.578173 (E_RNA) where: Base-Base interactions energy: -402.569 where: short stacking energy: -151.366 Base-Backbone interact. energy: -0.625 local terms energy: -154.384892 where: bonds (distance) C4'-P energy: -24.016 bonds (distance) P-C4' energy: -29.246 flat angles C4'-P-C4' energy: -30.083 flat angles P-C4'-P energy: -20.301 tors. eta vs tors. theta energy: -50.738 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: 296 Temperature: 1.200000 Total energy: -552.316521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.316521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.071242 (E_RNA) where: Base-Base interactions energy: -419.441 where: short stacking energy: -158.464 Base-Backbone interact. energy: -0.004 local terms energy: -133.626823 where: bonds (distance) C4'-P energy: -12.671 bonds (distance) P-C4' energy: -22.850 flat angles C4'-P-C4' energy: -24.663 flat angles P-C4'-P energy: -23.781 tors. eta vs tors. theta energy: -49.661 Dist. restrs. and SS energy: 0.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -553.751553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.751553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.034355 (E_RNA) where: Base-Base interactions energy: -402.419 where: short stacking energy: -149.491 Base-Backbone interact. energy: -0.001 local terms energy: -151.614512 where: bonds (distance) C4'-P energy: -25.208 bonds (distance) P-C4' energy: -22.863 flat angles C4'-P-C4' energy: -32.662 flat angles P-C4'-P energy: -23.485 tors. eta vs tors. theta energy: -47.396 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -531.046910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.046910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.582037 (E_RNA) where: Base-Base interactions energy: -399.203 where: short stacking energy: -145.317 Base-Backbone interact. energy: 1.280 local terms energy: -133.659688 where: bonds (distance) C4'-P energy: -23.180 bonds (distance) P-C4' energy: -24.796 flat angles C4'-P-C4' energy: -23.099 flat angles P-C4'-P energy: -17.899 tors. eta vs tors. theta energy: -44.686 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: 10, replica: 6 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -432.657734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.657734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.338171 (E_RNA) where: Base-Base interactions energy: -311.582 where: short stacking energy: -111.138 Base-Backbone interact. energy: 1.115 local terms energy: -127.871165 where: bonds (distance) C4'-P energy: -21.101 bonds (distance) P-C4' energy: -25.050 flat angles C4'-P-C4' energy: -29.647 flat angles P-C4'-P energy: -20.172 tors. eta vs tors. theta energy: -31.901 Dist. restrs. and SS energy: 5.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -604.011967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.011967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.088440 (E_RNA) where: Base-Base interactions energy: -436.002 where: short stacking energy: -171.782 Base-Backbone interact. energy: -0.003 local terms energy: -168.082514 where: bonds (distance) C4'-P energy: -27.402 bonds (distance) P-C4' energy: -35.638 flat angles C4'-P-C4' energy: -33.133 flat angles P-C4'-P energy: -21.899 tors. eta vs tors. theta energy: -50.011 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -590.868387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.868387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.170284 (E_RNA) where: Base-Base interactions energy: -419.005 where: short stacking energy: -159.422 Base-Backbone interact. energy: -0.283 local terms energy: -172.486245 where: bonds (distance) C4'-P energy: -30.922 bonds (distance) P-C4' energy: -32.278 flat angles C4'-P-C4' energy: -34.633 flat angles P-C4'-P energy: -21.802 tors. eta vs tors. theta energy: -52.851 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.603 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -585.948374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.948374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.239350 (E_RNA) where: Base-Base interactions energy: -421.644 where: short stacking energy: -160.813 Base-Backbone interact. energy: -0.001 local terms energy: -164.594454 where: bonds (distance) C4'-P energy: -26.170 bonds (distance) P-C4' energy: -31.156 flat angles C4'-P-C4' energy: -31.277 flat angles P-C4'-P energy: -25.375 tors. eta vs tors. theta energy: -50.616 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: 4, replica: 8 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -581.248781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.248781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.483912 (E_RNA) where: Base-Base interactions energy: -423.569 where: short stacking energy: -158.030 Base-Backbone interact. energy: -0.012 local terms energy: -159.769306 where: bonds (distance) C4'-P energy: -27.109 bonds (distance) P-C4' energy: -29.670 flat angles C4'-P-C4' energy: -31.661 flat angles P-C4'-P energy: -22.501 tors. eta vs tors. theta energy: -48.830 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.866 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -560.730042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.730042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.073900 (E_RNA) where: Base-Base interactions energy: -409.224 where: short stacking energy: -153.336 Base-Backbone interact. energy: -0.154 local terms energy: -151.894069 where: bonds (distance) C4'-P energy: -24.827 bonds (distance) P-C4' energy: -29.084 flat angles C4'-P-C4' energy: -28.916 flat angles P-C4'-P energy: -19.024 tors. eta vs tors. theta energy: -50.044 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.198 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -572.161715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.161715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.746249 (E_RNA) where: Base-Base interactions energy: -417.126 where: short stacking energy: -158.889 Base-Backbone interact. energy: -0.001 local terms energy: -155.618713 where: bonds (distance) C4'-P energy: -24.129 bonds (distance) P-C4' energy: -29.311 flat angles C4'-P-C4' energy: -30.227 flat angles P-C4'-P energy: -21.652 tors. eta vs tors. theta energy: -50.300 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -553.226760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.226760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.559868 (E_RNA) where: Base-Base interactions energy: -409.853 where: short stacking energy: -152.480 Base-Backbone interact. energy: -0.023 local terms energy: -143.684313 where: bonds (distance) C4'-P energy: -18.552 bonds (distance) P-C4' energy: -18.385 flat angles C4'-P-C4' energy: -31.578 flat angles P-C4'-P energy: -24.815 tors. eta vs tors. theta energy: -50.354 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -547.547188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.547188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.213478 (E_RNA) where: Base-Base interactions energy: -400.917 where: short stacking energy: -154.954 Base-Backbone interact. energy: -0.091 local terms energy: -147.205699 where: bonds (distance) C4'-P energy: -26.743 bonds (distance) P-C4' energy: -23.450 flat angles C4'-P-C4' energy: -28.155 flat angles P-C4'-P energy: -21.371 tors. eta vs tors. theta energy: -47.487 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -539.963815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.963815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.274488 (E_RNA) where: Base-Base interactions energy: -409.098 where: short stacking energy: -153.736 Base-Backbone interact. energy: -0.042 local terms energy: -131.151576 where: bonds (distance) C4'-P energy: -17.718 bonds (distance) P-C4' energy: -15.769 flat angles C4'-P-C4' energy: -31.291 flat angles P-C4'-P energy: -17.270 tors. eta vs tors. theta energy: -49.103 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.017 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -449.936098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.936098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.817472 (E_RNA) where: Base-Base interactions energy: -345.238 where: short stacking energy: -125.250 Base-Backbone interact. energy: 2.382 local terms energy: -113.831630 where: bonds (distance) C4'-P energy: -17.866 bonds (distance) P-C4' energy: -26.967 flat angles C4'-P-C4' energy: -24.815 flat angles P-C4'-P energy: -11.707 tors. eta vs tors. theta energy: -32.477 Dist. restrs. and SS energy: 4.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.870 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -597.587038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.587038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.027769 (E_RNA) where: Base-Base interactions energy: -431.637 where: short stacking energy: -165.221 Base-Backbone interact. energy: -0.580 local terms energy: -165.958565 where: bonds (distance) C4'-P energy: -28.785 bonds (distance) P-C4' energy: -29.125 flat angles C4'-P-C4' energy: -30.497 flat angles P-C4'-P energy: -28.182 tors. eta vs tors. theta energy: -49.370 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.148 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -603.002342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.002342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.250836 (E_RNA) where: Base-Base interactions energy: -434.820 where: short stacking energy: -162.412 Base-Backbone interact. energy: -0.001 local terms energy: -168.430038 where: bonds (distance) C4'-P energy: -29.815 bonds (distance) P-C4' energy: -27.169 flat angles C4'-P-C4' energy: -31.799 flat angles P-C4'-P energy: -29.044 tors. eta vs tors. theta energy: -50.603 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -587.660244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.660244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.755905 (E_RNA) where: Base-Base interactions energy: -428.617 where: short stacking energy: -161.965 Base-Backbone interact. energy: -0.000 local terms energy: -159.138200 where: bonds (distance) C4'-P energy: -18.788 bonds (distance) P-C4' energy: -26.963 flat angles C4'-P-C4' energy: -36.841 flat angles P-C4'-P energy: -27.611 tors. eta vs tors. theta energy: -48.935 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -582.003823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.003823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.397213 (E_RNA) where: Base-Base interactions energy: -429.736 where: short stacking energy: -165.133 Base-Backbone interact. energy: -0.002 local terms energy: -152.659898 where: bonds (distance) C4'-P energy: -19.512 bonds (distance) P-C4' energy: -28.063 flat angles C4'-P-C4' energy: -32.763 flat angles P-C4'-P energy: -23.659 tors. eta vs tors. theta energy: -48.662 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -586.674397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.674397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.989307 (E_RNA) where: Base-Base interactions energy: -426.364 where: short stacking energy: -168.544 Base-Backbone interact. energy: -0.001 local terms energy: -160.624203 where: bonds (distance) C4'-P energy: -27.345 bonds (distance) P-C4' energy: -25.053 flat angles C4'-P-C4' energy: -31.389 flat angles P-C4'-P energy: -24.310 tors. eta vs tors. theta energy: -52.528 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -547.464295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.464295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.020732 (E_RNA) where: Base-Base interactions energy: -401.594 where: short stacking energy: -153.299 Base-Backbone interact. energy: -0.007 local terms energy: -146.419357 where: bonds (distance) C4'-P energy: -21.080 bonds (distance) P-C4' energy: -28.858 flat angles C4'-P-C4' energy: -29.159 flat angles P-C4'-P energy: -20.669 tors. eta vs tors. theta energy: -46.653 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -562.405800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.405800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.113063 (E_RNA) where: Base-Base interactions energy: -402.600 where: short stacking energy: -154.189 Base-Backbone interact. energy: -0.001 local terms energy: -160.512230 where: bonds (distance) C4'-P energy: -30.420 bonds (distance) P-C4' energy: -26.237 flat angles C4'-P-C4' energy: -32.873 flat angles P-C4'-P energy: -21.373 tors. eta vs tors. theta energy: -49.609 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -547.805666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.805666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.731450 (E_RNA) where: Base-Base interactions energy: -404.271 where: short stacking energy: -147.456 Base-Backbone interact. energy: 0.152 local terms energy: -144.612864 where: bonds (distance) C4'-P energy: -25.265 bonds (distance) P-C4' energy: -21.599 flat angles C4'-P-C4' energy: -28.874 flat angles P-C4'-P energy: -20.550 tors. eta vs tors. theta energy: -48.324 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: 10 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -553.031562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.031562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.489035 (E_RNA) where: Base-Base interactions energy: -399.975 where: short stacking energy: -149.991 Base-Backbone interact. energy: 0.756 local terms energy: -154.270629 where: bonds (distance) C4'-P energy: -20.682 bonds (distance) P-C4' energy: -34.303 flat angles C4'-P-C4' energy: -29.950 flat angles P-C4'-P energy: -19.734 tors. eta vs tors. theta energy: -49.603 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -468.202146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.202146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.162416 (E_RNA) where: Base-Base interactions energy: -349.322 where: short stacking energy: -124.075 Base-Backbone interact. energy: 1.908 local terms energy: -122.522490 where: bonds (distance) C4'-P energy: -25.397 bonds (distance) P-C4' energy: -18.639 flat angles C4'-P-C4' energy: -26.241 flat angles P-C4'-P energy: -17.077 tors. eta vs tors. theta energy: -35.169 Dist. restrs. and SS energy: 0.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.774 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -598.086415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.086415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.178310 (E_RNA) where: Base-Base interactions energy: -432.900 where: short stacking energy: -166.385 Base-Backbone interact. energy: -0.001 local terms energy: -165.277065 where: bonds (distance) C4'-P energy: -29.174 bonds (distance) P-C4' energy: -25.299 flat angles C4'-P-C4' energy: -34.167 flat angles P-C4'-P energy: -24.164 tors. eta vs tors. theta energy: -52.472 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -595.967030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.967030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.307440 (E_RNA) where: Base-Base interactions energy: -431.674 where: short stacking energy: -163.907 Base-Backbone interact. energy: -0.001 local terms energy: -164.632431 where: bonds (distance) C4'-P energy: -23.635 bonds (distance) P-C4' energy: -30.649 flat angles C4'-P-C4' energy: -33.110 flat angles P-C4'-P energy: -26.794 tors. eta vs tors. theta energy: -50.444 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -592.817279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.817279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.980159 (E_RNA) where: Base-Base interactions energy: -428.653 where: short stacking energy: -164.161 Base-Backbone interact. energy: -0.001 local terms energy: -164.326079 where: bonds (distance) C4'-P energy: -23.936 bonds (distance) P-C4' energy: -29.230 flat angles C4'-P-C4' energy: -34.342 flat angles P-C4'-P energy: -25.708 tors. eta vs tors. theta energy: -51.110 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -585.139768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.139768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.448544 (E_RNA) where: Base-Base interactions energy: -419.517 where: short stacking energy: -156.555 Base-Backbone interact. energy: -0.000 local terms energy: -165.931835 where: bonds (distance) C4'-P energy: -26.894 bonds (distance) P-C4' energy: -29.265 flat angles C4'-P-C4' energy: -34.764 flat angles P-C4'-P energy: -25.752 tors. eta vs tors. theta energy: -49.257 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: 2 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -577.720777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.720777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.383562 (E_RNA) where: Base-Base interactions energy: -424.038 where: short stacking energy: -160.395 Base-Backbone interact. energy: -0.001 local terms energy: -154.345347 where: bonds (distance) C4'-P energy: -22.046 bonds (distance) P-C4' energy: -26.812 flat angles C4'-P-C4' energy: -29.652 flat angles P-C4'-P energy: -27.231 tors. eta vs tors. theta energy: -48.604 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: 6, replica: 4 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -564.838445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.838445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.086013 (E_RNA) where: Base-Base interactions energy: -418.659 where: short stacking energy: -159.245 Base-Backbone interact. energy: 0.402 local terms energy: -146.829945 where: bonds (distance) C4'-P energy: -16.453 bonds (distance) P-C4' energy: -30.921 flat angles C4'-P-C4' energy: -31.869 flat angles P-C4'-P energy: -18.670 tors. eta vs tors. theta energy: -48.918 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: 5 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -551.915981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.915981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.188513 (E_RNA) where: Base-Base interactions energy: -397.811 where: short stacking energy: -147.969 Base-Backbone interact. energy: -0.001 local terms energy: -155.139680 where: bonds (distance) C4'-P energy: -24.702 bonds (distance) P-C4' energy: -24.877 flat angles C4'-P-C4' energy: -28.882 flat angles P-C4'-P energy: -29.851 tors. eta vs tors. theta energy: -46.828 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.763 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -549.333424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.333424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.647868 (E_RNA) where: Base-Base interactions energy: -407.247 where: short stacking energy: -151.848 Base-Backbone interact. energy: -0.002 local terms energy: -142.399314 where: bonds (distance) C4'-P energy: -17.932 bonds (distance) P-C4' energy: -27.582 flat angles C4'-P-C4' energy: -28.922 flat angles P-C4'-P energy: -18.681 tors. eta vs tors. theta energy: -49.282 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -545.838368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.838368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.043257 (E_RNA) where: Base-Base interactions energy: -399.278 where: short stacking energy: -145.963 Base-Backbone interact. energy: -0.219 local terms energy: -146.546937 where: bonds (distance) C4'-P energy: -24.762 bonds (distance) P-C4' energy: -26.701 flat angles C4'-P-C4' energy: -31.852 flat angles P-C4'-P energy: -19.358 tors. eta vs tors. theta energy: -43.875 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: 10, replica: 6 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -454.348954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.348954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.069811 (E_RNA) where: Base-Base interactions energy: -342.571 where: short stacking energy: -123.939 Base-Backbone interact. energy: 0.098 local terms energy: -113.597669 where: bonds (distance) C4'-P energy: -19.926 bonds (distance) P-C4' energy: -14.934 flat angles C4'-P-C4' energy: -22.667 flat angles P-C4'-P energy: -20.888 tors. eta vs tors. theta energy: -35.184 Dist. restrs. and SS energy: 1.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -596.436671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.436671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.782086 (E_RNA) where: Base-Base interactions energy: -430.887 where: short stacking energy: -164.524 Base-Backbone interact. energy: -0.012 local terms energy: -165.882931 where: bonds (distance) C4'-P energy: -25.777 bonds (distance) P-C4' energy: -28.883 flat angles C4'-P-C4' energy: -34.337 flat angles P-C4'-P energy: -25.382 tors. eta vs tors. theta energy: -51.504 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -592.031908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.031908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.224904 (E_RNA) where: Base-Base interactions energy: -430.474 where: short stacking energy: -168.313 Base-Backbone interact. energy: -0.001 local terms energy: -161.750037 where: bonds (distance) C4'-P energy: -27.485 bonds (distance) P-C4' energy: -24.914 flat angles C4'-P-C4' energy: -35.586 flat angles P-C4'-P energy: -23.449 tors. eta vs tors. theta energy: -50.315 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -586.255152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.255152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.005950 (E_RNA) where: Base-Base interactions energy: -431.440 where: short stacking energy: -168.692 Base-Backbone interact. energy: -0.043 local terms energy: -155.522603 where: bonds (distance) C4'-P energy: -25.109 bonds (distance) P-C4' energy: -27.861 flat angles C4'-P-C4' energy: -25.454 flat angles P-C4'-P energy: -26.866 tors. eta vs tors. theta energy: -50.232 Dist. restrs. and SS energy: 0.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -572.274393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.274393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.518099 (E_RNA) where: Base-Base interactions energy: -418.066 where: short stacking energy: -156.692 Base-Backbone interact. energy: -0.001 local terms energy: -154.450507 where: bonds (distance) C4'-P energy: -22.321 bonds (distance) P-C4' energy: -28.819 flat angles C4'-P-C4' energy: -30.674 flat angles P-C4'-P energy: -26.349 tors. eta vs tors. theta energy: -46.289 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -578.794596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.794596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.082120 (E_RNA) where: Base-Base interactions energy: -417.066 where: short stacking energy: -168.543 Base-Backbone interact. energy: -0.003 local terms energy: -162.012710 where: bonds (distance) C4'-P energy: -30.574 bonds (distance) P-C4' energy: -28.768 flat angles C4'-P-C4' energy: -35.457 flat angles P-C4'-P energy: -18.848 tors. eta vs tors. theta energy: -48.365 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: 2 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -575.029735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.029735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.229994 (E_RNA) where: Base-Base interactions energy: -410.678 where: short stacking energy: -154.197 Base-Backbone interact. energy: -0.001 local terms energy: -164.550824 where: bonds (distance) C4'-P energy: -23.554 bonds (distance) P-C4' energy: -29.791 flat angles C4'-P-C4' energy: -33.800 flat angles P-C4'-P energy: -27.252 tors. eta vs tors. theta energy: -50.154 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -544.996922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.996922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.320712 (E_RNA) where: Base-Base interactions energy: -398.456 where: short stacking energy: -145.022 Base-Backbone interact. energy: -0.348 local terms energy: -146.516666 where: bonds (distance) C4'-P energy: -27.549 bonds (distance) P-C4' energy: -24.745 flat angles C4'-P-C4' energy: -25.395 flat angles P-C4'-P energy: -23.045 tors. eta vs tors. theta energy: -45.783 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -544.643322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.643322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.950180 (E_RNA) where: Base-Base interactions energy: -412.281 where: short stacking energy: -156.620 Base-Backbone interact. energy: -0.001 local terms energy: -132.668459 where: bonds (distance) C4'-P energy: -21.912 bonds (distance) P-C4' energy: -10.203 flat angles C4'-P-C4' energy: -30.715 flat angles P-C4'-P energy: -22.855 tors. eta vs tors. theta energy: -46.982 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: 3 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -535.991480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.991480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.588319 (E_RNA) where: Base-Base interactions energy: -400.871 where: short stacking energy: -155.319 Base-Backbone interact. energy: -0.004 local terms energy: -135.713242 where: bonds (distance) C4'-P energy: -24.315 bonds (distance) P-C4' energy: -23.201 flat angles C4'-P-C4' energy: -23.268 flat angles P-C4'-P energy: -15.947 tors. eta vs tors. theta energy: -48.983 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: 6 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -453.397531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.397531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.034599 (E_RNA) where: Base-Base interactions energy: -344.264 where: short stacking energy: -121.307 Base-Backbone interact. energy: 0.000 local terms energy: -116.962916 where: bonds (distance) C4'-P energy: -15.221 bonds (distance) P-C4' energy: -24.601 flat angles C4'-P-C4' energy: -24.890 flat angles P-C4'-P energy: -18.284 tors. eta vs tors. theta energy: -33.968 Dist. restrs. and SS energy: 7.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.192 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -595.836047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.836047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.976379 (E_RNA) where: Base-Base interactions energy: -430.481 where: short stacking energy: -160.232 Base-Backbone interact. energy: -0.002 local terms energy: -165.492684 where: bonds (distance) C4'-P energy: -27.696 bonds (distance) P-C4' energy: -25.854 flat angles C4'-P-C4' energy: -32.330 flat angles P-C4'-P energy: -29.014 tors. eta vs tors. theta energy: -50.600 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -582.799769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.799769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.154061 (E_RNA) where: Base-Base interactions energy: -424.750 where: short stacking energy: -165.431 Base-Backbone interact. energy: -0.002 local terms energy: -158.402418 where: bonds (distance) C4'-P energy: -26.677 bonds (distance) P-C4' energy: -24.582 flat angles C4'-P-C4' energy: -32.402 flat angles P-C4'-P energy: -24.084 tors. eta vs tors. theta energy: -50.658 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -590.906787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.906787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.090136 (E_RNA) where: Base-Base interactions energy: -428.311 where: short stacking energy: -161.706 Base-Backbone interact. energy: -0.000 local terms energy: -162.779063 where: bonds (distance) C4'-P energy: -25.726 bonds (distance) P-C4' energy: -25.259 flat angles C4'-P-C4' energy: -33.919 flat angles P-C4'-P energy: -26.253 tors. eta vs tors. theta energy: -51.622 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -577.412307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.412307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.667595 (E_RNA) where: Base-Base interactions energy: -422.155 where: short stacking energy: -159.503 Base-Backbone interact. energy: -0.009 local terms energy: -155.503163 where: bonds (distance) C4'-P energy: -28.632 bonds (distance) P-C4' energy: -28.723 flat angles C4'-P-C4' energy: -27.660 flat angles P-C4'-P energy: -22.750 tors. eta vs tors. theta energy: -47.738 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -572.695390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.695390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.354281 (E_RNA) where: Base-Base interactions energy: -414.438 where: short stacking energy: -158.826 Base-Backbone interact. energy: -0.279 local terms energy: -158.636460 where: bonds (distance) C4'-P energy: -23.910 bonds (distance) P-C4' energy: -29.428 flat angles C4'-P-C4' energy: -31.498 flat angles P-C4'-P energy: -25.991 tors. eta vs tors. theta energy: -47.809 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -564.336367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.336367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.693278 (E_RNA) where: Base-Base interactions energy: -416.618 where: short stacking energy: -156.251 Base-Backbone interact. energy: -0.001 local terms energy: -148.074297 where: bonds (distance) C4'-P energy: -16.969 bonds (distance) P-C4' energy: -27.921 flat angles C4'-P-C4' energy: -30.156 flat angles P-C4'-P energy: -22.450 tors. eta vs tors. theta energy: -50.578 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: 5 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -552.493853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.493853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.110942 (E_RNA) where: Base-Base interactions energy: -406.675 where: short stacking energy: -153.608 Base-Backbone interact. energy: -0.053 local terms energy: -147.965545 where: bonds (distance) C4'-P energy: -27.943 bonds (distance) P-C4' energy: -27.957 flat angles C4'-P-C4' energy: -22.991 flat angles P-C4'-P energy: -24.765 tors. eta vs tors. theta energy: -44.310 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.582 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -546.300179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.300179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.937319 (E_RNA) where: Base-Base interactions energy: -413.834 where: short stacking energy: -154.893 Base-Backbone interact. energy: -0.156 local terms energy: -133.150047 where: bonds (distance) C4'-P energy: -19.072 bonds (distance) P-C4' energy: -17.967 flat angles C4'-P-C4' energy: -28.131 flat angles P-C4'-P energy: -19.855 tors. eta vs tors. theta energy: -48.126 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.204 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -547.045437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.045437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.645111 (E_RNA) where: Base-Base interactions energy: -406.505 where: short stacking energy: -157.233 Base-Backbone interact. energy: -0.591 local terms energy: -140.548542 where: bonds (distance) C4'-P energy: -21.760 bonds (distance) P-C4' energy: -18.730 flat angles C4'-P-C4' energy: -26.663 flat angles P-C4'-P energy: -24.774 tors. eta vs tors. theta energy: -48.621 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -452.010080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.010080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.096800 (E_RNA) where: Base-Base interactions energy: -336.776 where: short stacking energy: -126.275 Base-Backbone interact. energy: 1.695 local terms energy: -122.725064 where: bonds (distance) C4'-P energy: -13.838 bonds (distance) P-C4' energy: -26.186 flat angles C4'-P-C4' energy: -29.183 flat angles P-C4'-P energy: -20.923 tors. eta vs tors. theta energy: -32.595 Dist. restrs. and SS energy: 5.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.710 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -588.912663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.912663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.201866 (E_RNA) where: Base-Base interactions energy: -423.093 where: short stacking energy: -161.354 Base-Backbone interact. energy: -0.123 local terms energy: -165.986266 where: bonds (distance) C4'-P energy: -30.719 bonds (distance) P-C4' energy: -27.919 flat angles C4'-P-C4' energy: -32.896 flat angles P-C4'-P energy: -24.854 tors. eta vs tors. theta energy: -49.598 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -596.215398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.215398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.456650 (E_RNA) where: Base-Base interactions energy: -432.987 where: short stacking energy: -167.274 Base-Backbone interact. energy: -0.000 local terms energy: -163.469709 where: bonds (distance) C4'-P energy: -31.212 bonds (distance) P-C4' energy: -25.360 flat angles C4'-P-C4' energy: -33.080 flat angles P-C4'-P energy: -24.425 tors. eta vs tors. theta energy: -49.393 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -578.961416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.961416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.304137 (E_RNA) where: Base-Base interactions energy: -422.760 where: short stacking energy: -165.304 Base-Backbone interact. energy: -0.003 local terms energy: -156.541308 where: bonds (distance) C4'-P energy: -28.094 bonds (distance) P-C4' energy: -27.962 flat angles C4'-P-C4' energy: -31.463 flat angles P-C4'-P energy: -20.116 tors. eta vs tors. theta energy: -48.907 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: 1 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -584.689633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.689633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.766501 (E_RNA) where: Base-Base interactions energy: -424.461 where: short stacking energy: -162.263 Base-Backbone interact. energy: -0.005 local terms energy: -160.300616 where: bonds (distance) C4'-P energy: -26.438 bonds (distance) P-C4' energy: -26.843 flat angles C4'-P-C4' energy: -33.313 flat angles P-C4'-P energy: -23.813 tors. eta vs tors. theta energy: -49.894 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: 5, replica: 8 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -573.131446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.131446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.498990 (E_RNA) where: Base-Base interactions energy: -412.750 where: short stacking energy: -160.008 Base-Backbone interact. energy: -0.000 local terms energy: -160.748587 where: bonds (distance) C4'-P energy: -28.065 bonds (distance) P-C4' energy: -25.382 flat angles C4'-P-C4' energy: -34.337 flat angles P-C4'-P energy: -25.002 tors. eta vs tors. theta energy: -47.963 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -570.413541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.413541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.609002 (E_RNA) where: Base-Base interactions energy: -422.411 where: short stacking energy: -158.531 Base-Backbone interact. energy: -0.001 local terms energy: -148.196943 where: bonds (distance) C4'-P energy: -20.935 bonds (distance) P-C4' energy: -24.946 flat angles C4'-P-C4' energy: -30.661 flat angles P-C4'-P energy: -21.997 tors. eta vs tors. theta energy: -49.657 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: 3 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -562.771808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.771808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.912329 (E_RNA) where: Base-Base interactions energy: -415.020 where: short stacking energy: -155.599 Base-Backbone interact. energy: -0.001 local terms energy: -149.842702 where: bonds (distance) C4'-P energy: -20.007 bonds (distance) P-C4' energy: -26.264 flat angles C4'-P-C4' energy: -29.804 flat angles P-C4'-P energy: -25.905 tors. eta vs tors. theta energy: -47.863 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.950 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -536.521242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.521242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.952360 (E_RNA) where: Base-Base interactions energy: -409.065 where: short stacking energy: -150.339 Base-Backbone interact. energy: -0.003 local terms energy: -128.301483 where: bonds (distance) C4'-P energy: -9.416 bonds (distance) P-C4' energy: -23.322 flat angles C4'-P-C4' energy: -24.252 flat angles P-C4'-P energy: -23.588 tors. eta vs tors. theta energy: -47.723 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.417 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -555.342057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.342057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.609373 (E_RNA) where: Base-Base interactions energy: -412.546 where: short stacking energy: -156.508 Base-Backbone interact. energy: -0.004 local terms energy: -143.059407 where: bonds (distance) C4'-P energy: -27.542 bonds (distance) P-C4' energy: -15.349 flat angles C4'-P-C4' energy: -29.394 flat angles P-C4'-P energy: -20.607 tors. eta vs tors. theta energy: -50.168 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -482.099293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.099293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.176178 (E_RNA) where: Base-Base interactions energy: -368.562 where: short stacking energy: -129.464 Base-Backbone interact. energy: -0.544 local terms energy: -116.071113 where: bonds (distance) C4'-P energy: -18.750 bonds (distance) P-C4' energy: -30.953 flat angles C4'-P-C4' energy: -21.112 flat angles P-C4'-P energy: -16.430 tors. eta vs tors. theta energy: -28.826 Dist. restrs. and SS energy: 3.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -587.002650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.002650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.048993 (E_RNA) where: Base-Base interactions energy: -439.339 where: short stacking energy: -166.186 Base-Backbone interact. energy: -0.157 local terms energy: -147.552799 where: bonds (distance) C4'-P energy: -21.503 bonds (distance) P-C4' energy: -26.108 flat angles C4'-P-C4' energy: -30.299 flat angles P-C4'-P energy: -20.929 tors. eta vs tors. theta energy: -48.714 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -599.960380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.960380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.155303 (E_RNA) where: Base-Base interactions energy: -426.700 where: short stacking energy: -165.303 Base-Backbone interact. energy: -0.001 local terms energy: -173.454909 where: bonds (distance) C4'-P energy: -31.696 bonds (distance) P-C4' energy: -31.316 flat angles C4'-P-C4' energy: -34.715 flat angles P-C4'-P energy: -23.503 tors. eta vs tors. theta energy: -52.225 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -577.288203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.288203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.620499 (E_RNA) where: Base-Base interactions energy: -416.180 where: short stacking energy: -162.461 Base-Backbone interact. energy: -0.004 local terms energy: -161.435792 where: bonds (distance) C4'-P energy: -28.826 bonds (distance) P-C4' energy: -30.080 flat angles C4'-P-C4' energy: -31.908 flat angles P-C4'-P energy: -20.129 tors. eta vs tors. theta energy: -50.493 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -578.080708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.080708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.149056 (E_RNA) where: Base-Base interactions energy: -422.658 where: short stacking energy: -157.558 Base-Backbone interact. energy: -0.001 local terms energy: -155.490147 where: bonds (distance) C4'-P energy: -22.365 bonds (distance) P-C4' energy: -27.962 flat angles C4'-P-C4' energy: -33.437 flat angles P-C4'-P energy: -20.897 tors. eta vs tors. theta energy: -50.830 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -572.813307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.813307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.107077 (E_RNA) where: Base-Base interactions energy: -421.522 where: short stacking energy: -157.106 Base-Backbone interact. energy: -0.001 local terms energy: -151.584511 where: bonds (distance) C4'-P energy: -23.102 bonds (distance) P-C4' energy: -30.445 flat angles C4'-P-C4' energy: -31.763 flat angles P-C4'-P energy: -18.775 tors. eta vs tors. theta energy: -47.500 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -559.925822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.925822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.355485 (E_RNA) where: Base-Base interactions energy: -410.819 where: short stacking energy: -157.293 Base-Backbone interact. energy: -0.002 local terms energy: -150.454222 where: bonds (distance) C4'-P energy: -21.269 bonds (distance) P-C4' energy: -29.488 flat angles C4'-P-C4' energy: -30.336 flat angles P-C4'-P energy: -19.947 tors. eta vs tors. theta energy: -49.414 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.920 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -559.089414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.089414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.294368 (E_RNA) where: Base-Base interactions energy: -406.814 where: short stacking energy: -151.219 Base-Backbone interact. energy: -0.000 local terms energy: -152.479514 where: bonds (distance) C4'-P energy: -25.721 bonds (distance) P-C4' energy: -28.245 flat angles C4'-P-C4' energy: -26.108 flat angles P-C4'-P energy: -23.148 tors. eta vs tors. theta energy: -49.258 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -564.313613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.313613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.614675 (E_RNA) where: Base-Base interactions energy: -417.888 where: short stacking energy: -154.945 Base-Backbone interact. energy: -0.001 local terms energy: -146.725332 where: bonds (distance) C4'-P energy: -25.639 bonds (distance) P-C4' energy: -22.843 flat angles C4'-P-C4' energy: -27.162 flat angles P-C4'-P energy: -19.972 tors. eta vs tors. theta energy: -51.109 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -533.512817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.512817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.928375 (E_RNA) where: Base-Base interactions energy: -394.614 where: short stacking energy: -152.240 Base-Backbone interact. energy: -0.006 local terms energy: -139.703275 where: bonds (distance) C4'-P energy: -20.221 bonds (distance) P-C4' energy: -27.420 flat angles C4'-P-C4' energy: -26.190 flat angles P-C4'-P energy: -17.809 tors. eta vs tors. theta energy: -48.063 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.395 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -475.620038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.620038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.983274 (E_RNA) where: Base-Base interactions energy: -362.476 where: short stacking energy: -133.682 Base-Backbone interact. energy: -0.498 local terms energy: -118.640714 where: bonds (distance) C4'-P energy: -10.771 bonds (distance) P-C4' energy: -26.800 flat angles C4'-P-C4' energy: -25.718 flat angles P-C4'-P energy: -20.155 tors. eta vs tors. theta energy: -35.196 Dist. restrs. and SS energy: 4.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.632 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -603.207726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.207726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.704468 (E_RNA) where: Base-Base interactions energy: -430.499 where: short stacking energy: -166.282 Base-Backbone interact. energy: -0.001 local terms energy: -173.204792 where: bonds (distance) C4'-P energy: -32.913 bonds (distance) P-C4' energy: -31.265 flat angles C4'-P-C4' energy: -35.817 flat angles P-C4'-P energy: -21.656 tors. eta vs tors. theta energy: -51.554 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: 2, replica: 9 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -585.999596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.999596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.335279 (E_RNA) where: Base-Base interactions energy: -424.619 where: short stacking energy: -160.478 Base-Backbone interact. energy: -0.054 local terms energy: -161.661687 where: bonds (distance) C4'-P energy: -29.468 bonds (distance) P-C4' energy: -28.021 flat angles C4'-P-C4' energy: -29.369 flat angles P-C4'-P energy: -24.502 tors. eta vs tors. theta energy: -50.301 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -593.295438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.295438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.432989 (E_RNA) where: Base-Base interactions energy: -428.034 where: short stacking energy: -160.368 Base-Backbone interact. energy: -0.000 local terms energy: -165.398543 where: bonds (distance) C4'-P energy: -28.393 bonds (distance) P-C4' energy: -27.599 flat angles C4'-P-C4' energy: -32.733 flat angles P-C4'-P energy: -26.281 tors. eta vs tors. theta energy: -50.393 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -571.925116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.925116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.124236 (E_RNA) where: Base-Base interactions energy: -416.598 where: short stacking energy: -160.227 Base-Backbone interact. energy: -0.001 local terms energy: -155.524986 where: bonds (distance) C4'-P energy: -23.249 bonds (distance) P-C4' energy: -25.061 flat angles C4'-P-C4' energy: -33.313 flat angles P-C4'-P energy: -25.123 tors. eta vs tors. theta energy: -48.778 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -567.975507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.975507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.523666 (E_RNA) where: Base-Base interactions energy: -416.669 where: short stacking energy: -163.348 Base-Backbone interact. energy: -0.130 local terms energy: -151.725282 where: bonds (distance) C4'-P energy: -22.894 bonds (distance) P-C4' energy: -29.530 flat angles C4'-P-C4' energy: -29.570 flat angles P-C4'-P energy: -19.417 tors. eta vs tors. theta energy: -50.315 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -567.359712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.359712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.858409 (E_RNA) where: Base-Base interactions energy: -411.282 where: short stacking energy: -155.943 Base-Backbone interact. energy: -0.003 local terms energy: -156.572704 where: bonds (distance) C4'-P energy: -26.185 bonds (distance) P-C4' energy: -25.318 flat angles C4'-P-C4' energy: -34.592 flat angles P-C4'-P energy: -19.553 tors. eta vs tors. theta energy: -50.925 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -560.273263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.273263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.545765 (E_RNA) where: Base-Base interactions energy: -404.180 where: short stacking energy: -150.556 Base-Backbone interact. energy: -0.001 local terms energy: -156.364642 where: bonds (distance) C4'-P energy: -30.379 bonds (distance) P-C4' energy: -26.712 flat angles C4'-P-C4' energy: -27.050 flat angles P-C4'-P energy: -23.336 tors. eta vs tors. theta energy: -48.888 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -549.243241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.243241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.648335 (E_RNA) where: Base-Base interactions energy: -408.814 where: short stacking energy: -157.179 Base-Backbone interact. energy: -0.217 local terms energy: -140.617689 where: bonds (distance) C4'-P energy: -17.155 bonds (distance) P-C4' energy: -25.642 flat angles C4'-P-C4' energy: -26.570 flat angles P-C4'-P energy: -21.664 tors. eta vs tors. theta energy: -49.587 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: 5 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -548.327643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.327643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.518653 (E_RNA) where: Base-Base interactions energy: -405.505 where: short stacking energy: -151.112 Base-Backbone interact. energy: 0.165 local terms energy: -144.725878 where: bonds (distance) C4'-P energy: -20.701 bonds (distance) P-C4' energy: -23.323 flat angles C4'-P-C4' energy: -29.987 flat angles P-C4'-P energy: -21.870 tors. eta vs tors. theta energy: -48.844 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.548 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -484.695952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.695952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.452410 (E_RNA) where: Base-Base interactions energy: -365.430 where: short stacking energy: -141.261 Base-Backbone interact. energy: 1.635 local terms energy: -123.657318 where: bonds (distance) C4'-P energy: -19.047 bonds (distance) P-C4' energy: -21.274 flat angles C4'-P-C4' energy: -25.511 flat angles P-C4'-P energy: -21.508 tors. eta vs tors. theta energy: -36.317 Dist. restrs. and SS energy: 2.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -588.263684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.263684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.607902 (E_RNA) where: Base-Base interactions energy: -426.161 where: short stacking energy: -163.565 Base-Backbone interact. energy: -0.001 local terms energy: -162.445517 where: bonds (distance) C4'-P energy: -29.584 bonds (distance) P-C4' energy: -28.761 flat angles C4'-P-C4' energy: -33.809 flat angles P-C4'-P energy: -22.082 tors. eta vs tors. theta energy: -48.210 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -589.443260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.443260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.561342 (E_RNA) where: Base-Base interactions energy: -430.011 where: short stacking energy: -163.252 Base-Backbone interact. energy: -0.004 local terms energy: -160.029293 where: bonds (distance) C4'-P energy: -22.372 bonds (distance) P-C4' energy: -26.514 flat angles C4'-P-C4' energy: -36.230 flat angles P-C4'-P energy: -25.661 tors. eta vs tors. theta energy: -49.252 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.483 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -581.771048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.771048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.122964 (E_RNA) where: Base-Base interactions energy: -419.574 where: short stacking energy: -159.630 Base-Backbone interact. energy: -0.008 local terms energy: -162.540974 where: bonds (distance) C4'-P energy: -29.612 bonds (distance) P-C4' energy: -29.460 flat angles C4'-P-C4' energy: -29.988 flat angles P-C4'-P energy: -26.318 tors. eta vs tors. theta energy: -47.164 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: 3 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -577.999018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.999018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.619857 (E_RNA) where: Base-Base interactions energy: -418.136 where: short stacking energy: -161.948 Base-Backbone interact. energy: -0.005 local terms energy: -160.478570 where: bonds (distance) C4'-P energy: -30.839 bonds (distance) P-C4' energy: -26.340 flat angles C4'-P-C4' energy: -30.058 flat angles P-C4'-P energy: -24.209 tors. eta vs tors. theta energy: -49.033 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -586.291858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.291858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.561474 (E_RNA) where: Base-Base interactions energy: -433.107 where: short stacking energy: -168.721 Base-Backbone interact. energy: -0.001 local terms energy: -153.453921 where: bonds (distance) C4'-P energy: -24.828 bonds (distance) P-C4' energy: -23.027 flat angles C4'-P-C4' energy: -31.381 flat angles P-C4'-P energy: -23.796 tors. eta vs tors. theta energy: -50.422 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: 6, replica: 10 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -572.917530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.917530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.164992 (E_RNA) where: Base-Base interactions energy: -424.217 where: short stacking energy: -158.834 Base-Backbone interact. energy: -0.041 local terms energy: -148.906981 where: bonds (distance) C4'-P energy: -20.928 bonds (distance) P-C4' energy: -24.552 flat angles C4'-P-C4' energy: -30.500 flat angles P-C4'-P energy: -22.964 tors. eta vs tors. theta energy: -49.962 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -558.881208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.881208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.066036 (E_RNA) where: Base-Base interactions energy: -407.303 where: short stacking energy: -156.154 Base-Backbone interact. energy: 0.420 local terms energy: -152.182816 where: bonds (distance) C4'-P energy: -24.902 bonds (distance) P-C4' energy: -27.720 flat angles C4'-P-C4' energy: -30.661 flat angles P-C4'-P energy: -18.702 tors. eta vs tors. theta energy: -50.198 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: 5 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -535.273154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.273154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.439107 (E_RNA) where: Base-Base interactions energy: -400.068 where: short stacking energy: -153.298 Base-Backbone interact. energy: -0.001 local terms energy: -136.757375 where: bonds (distance) C4'-P energy: -19.616 bonds (distance) P-C4' energy: -19.990 flat angles C4'-P-C4' energy: -28.597 flat angles P-C4'-P energy: -20.543 tors. eta vs tors. theta energy: -48.011 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.387 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -555.741943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.741943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.918695 (E_RNA) where: Base-Base interactions energy: -418.246 where: short stacking energy: -158.153 Base-Backbone interact. energy: -0.014 local terms energy: -137.780796 where: bonds (distance) C4'-P energy: -20.683 bonds (distance) P-C4' energy: -19.047 flat angles C4'-P-C4' energy: -30.410 flat angles P-C4'-P energy: -18.927 tors. eta vs tors. theta energy: -48.713 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.122 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -490.447435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.447435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.387250 (E_RNA) where: Base-Base interactions energy: -358.718 where: short stacking energy: -133.904 Base-Backbone interact. energy: 0.570 local terms energy: -136.238958 where: bonds (distance) C4'-P energy: -23.895 bonds (distance) P-C4' energy: -25.754 flat angles C4'-P-C4' energy: -27.698 flat angles P-C4'-P energy: -20.163 tors. eta vs tors. theta energy: -38.729 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: 1, replica: 7 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -595.343998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.343998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.755276 (E_RNA) where: Base-Base interactions energy: -429.884 where: short stacking energy: -172.156 Base-Backbone interact. energy: -0.001 local terms energy: -165.870680 where: bonds (distance) C4'-P energy: -26.333 bonds (distance) P-C4' energy: -28.577 flat angles C4'-P-C4' energy: -34.256 flat angles P-C4'-P energy: -24.967 tors. eta vs tors. theta energy: -51.737 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -590.278370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.278370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.395271 (E_RNA) where: Base-Base interactions energy: -426.939 where: short stacking energy: -169.391 Base-Backbone interact. energy: -0.003 local terms energy: -163.453066 where: bonds (distance) C4'-P energy: -27.534 bonds (distance) P-C4' energy: -33.601 flat angles C4'-P-C4' energy: -25.198 flat angles P-C4'-P energy: -25.859 tors. eta vs tors. theta energy: -51.261 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -595.505730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.505730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.850002 (E_RNA) where: Base-Base interactions energy: -436.037 where: short stacking energy: -169.717 Base-Backbone interact. energy: -0.001 local terms energy: -160.804097 where: bonds (distance) C4'-P energy: -25.128 bonds (distance) P-C4' energy: -30.055 flat angles C4'-P-C4' energy: -32.541 flat angles P-C4'-P energy: -22.203 tors. eta vs tors. theta energy: -50.878 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.992 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -573.724127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.724127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.148363 (E_RNA) where: Base-Base interactions energy: -414.451 where: short stacking energy: -154.807 Base-Backbone interact. energy: -0.005 local terms energy: -159.692305 where: bonds (distance) C4'-P energy: -26.560 bonds (distance) P-C4' energy: -28.567 flat angles C4'-P-C4' energy: -31.028 flat angles P-C4'-P energy: -24.240 tors. eta vs tors. theta energy: -49.298 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: 5, replica: 4 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -569.353374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.353374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.480277 (E_RNA) where: Base-Base interactions energy: -422.099 where: short stacking energy: -158.141 Base-Backbone interact. energy: -0.001 local terms energy: -147.380267 where: bonds (distance) C4'-P energy: -13.427 bonds (distance) P-C4' energy: -25.845 flat angles C4'-P-C4' energy: -32.721 flat angles P-C4'-P energy: -25.858 tors. eta vs tors. theta energy: -49.529 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -574.763915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.763915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.168536 (E_RNA) where: Base-Base interactions energy: -412.117 where: short stacking energy: -157.598 Base-Backbone interact. energy: -0.581 local terms energy: -162.470893 where: bonds (distance) C4'-P energy: -21.432 bonds (distance) P-C4' energy: -29.583 flat angles C4'-P-C4' energy: -35.056 flat angles P-C4'-P energy: -24.839 tors. eta vs tors. theta energy: -51.561 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -554.826183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.826183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.478539 (E_RNA) where: Base-Base interactions energy: -408.097 where: short stacking energy: -150.587 Base-Backbone interact. energy: -0.004 local terms energy: -147.378415 where: bonds (distance) C4'-P energy: -27.041 bonds (distance) P-C4' energy: -17.390 flat angles C4'-P-C4' energy: -29.761 flat angles P-C4'-P energy: -24.985 tors. eta vs tors. theta energy: -48.202 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -539.837274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.837274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.160603 (E_RNA) where: Base-Base interactions energy: -404.837 where: short stacking energy: -154.031 Base-Backbone interact. energy: -0.025 local terms energy: -135.298648 where: bonds (distance) C4'-P energy: -28.380 bonds (distance) P-C4' energy: -11.324 flat angles C4'-P-C4' energy: -27.635 flat angles P-C4'-P energy: -20.019 tors. eta vs tors. theta energy: -47.941 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: 6 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -484.055829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.055829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.244793 (E_RNA) where: Base-Base interactions energy: -351.549 where: short stacking energy: -127.046 Base-Backbone interact. energy: 1.142 local terms energy: -139.837984 where: bonds (distance) C4'-P energy: -23.127 bonds (distance) P-C4' energy: -24.990 flat angles C4'-P-C4' energy: -26.559 flat angles P-C4'-P energy: -25.792 tors. eta vs tors. theta energy: -39.370 Dist. restrs. and SS energy: 6.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -543.989285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.989285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.589426 (E_RNA) where: Base-Base interactions energy: -408.665 where: short stacking energy: -149.553 Base-Backbone interact. energy: -0.001 local terms energy: -135.923470 where: bonds (distance) C4'-P energy: -23.742 bonds (distance) P-C4' energy: -21.077 flat angles C4'-P-C4' energy: -17.725 flat angles P-C4'-P energy: -25.398 tors. eta vs tors. theta energy: -47.981 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: 7 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -594.887290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.887290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.986109 (E_RNA) where: Base-Base interactions energy: -427.566 where: short stacking energy: -164.935 Base-Backbone interact. energy: -0.004 local terms energy: -167.450690 where: bonds (distance) C4'-P energy: -25.835 bonds (distance) P-C4' energy: -32.309 flat angles C4'-P-C4' energy: -32.381 flat angles P-C4'-P energy: -25.585 tors. eta vs tors. theta energy: -51.340 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.034 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -600.065600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.065600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.121531 (E_RNA) where: Base-Base interactions energy: -438.009 where: short stacking energy: -167.173 Base-Backbone interact. energy: -0.003 local terms energy: -162.109481 where: bonds (distance) C4'-P energy: -31.667 bonds (distance) P-C4' energy: -30.693 flat angles C4'-P-C4' energy: -28.444 flat angles P-C4'-P energy: -22.059 tors. eta vs tors. theta energy: -49.247 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -583.466514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.466514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.892575 (E_RNA) where: Base-Base interactions energy: -422.195 where: short stacking energy: -160.939 Base-Backbone interact. energy: -0.002 local terms energy: -161.696010 where: bonds (distance) C4'-P energy: -29.178 bonds (distance) P-C4' energy: -22.827 flat angles C4'-P-C4' energy: -32.816 flat angles P-C4'-P energy: -27.277 tors. eta vs tors. theta energy: -49.598 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: 4, replica: 4 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -579.935466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.935466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.464202 (E_RNA) where: Base-Base interactions energy: -429.353 where: short stacking energy: -165.954 Base-Backbone interact. energy: -0.042 local terms energy: -151.069103 where: bonds (distance) C4'-P energy: -25.120 bonds (distance) P-C4' energy: -22.593 flat angles C4'-P-C4' energy: -29.491 flat angles P-C4'-P energy: -23.434 tors. eta vs tors. theta energy: -50.431 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -570.360363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.360363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.580795 (E_RNA) where: Base-Base interactions energy: -413.050 where: short stacking energy: -156.461 Base-Backbone interact. energy: -0.004 local terms energy: -157.527098 where: bonds (distance) C4'-P energy: -28.185 bonds (distance) P-C4' energy: -24.469 flat angles C4'-P-C4' energy: -30.337 flat angles P-C4'-P energy: -24.501 tors. eta vs tors. theta energy: -50.035 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -568.224731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.224731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.275656 (E_RNA) where: Base-Base interactions energy: -412.295 where: short stacking energy: -151.722 Base-Backbone interact. energy: -0.002 local terms energy: -155.977953 where: bonds (distance) C4'-P energy: -30.150 bonds (distance) P-C4' energy: -25.352 flat angles C4'-P-C4' energy: -30.005 flat angles P-C4'-P energy: -23.506 tors. eta vs tors. theta energy: -46.965 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -564.223472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.223472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.516723 (E_RNA) where: Base-Base interactions energy: -413.634 where: short stacking energy: -158.344 Base-Backbone interact. energy: -0.125 local terms energy: -150.757473 where: bonds (distance) C4'-P energy: -24.054 bonds (distance) P-C4' energy: -24.972 flat angles C4'-P-C4' energy: -29.067 flat angles P-C4'-P energy: -24.561 tors. eta vs tors. theta energy: -48.103 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -554.922308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.922308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.467831 (E_RNA) where: Base-Base interactions energy: -411.064 where: short stacking energy: -156.534 Base-Backbone interact. energy: -0.309 local terms energy: -144.095125 where: bonds (distance) C4'-P energy: -21.272 bonds (distance) P-C4' energy: -19.233 flat angles C4'-P-C4' energy: -32.291 flat angles P-C4'-P energy: -21.359 tors. eta vs tors. theta energy: -49.941 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -483.078364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.078364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.737155 (E_RNA) where: Base-Base interactions energy: -361.069 where: short stacking energy: -130.753 Base-Backbone interact. energy: 0.000 local terms energy: -124.668058 where: bonds (distance) C4'-P energy: -20.894 bonds (distance) P-C4' energy: -24.461 flat angles C4'-P-C4' energy: -25.803 flat angles P-C4'-P energy: -15.527 tors. eta vs tors. theta energy: -37.983 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: 10, replica: 2 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -532.578118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.578118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.230639 (E_RNA) where: Base-Base interactions energy: -399.078 where: short stacking energy: -153.559 Base-Backbone interact. energy: -0.157 local terms energy: -133.995351 where: bonds (distance) C4'-P energy: -21.650 bonds (distance) P-C4' energy: -15.863 flat angles C4'-P-C4' energy: -30.855 flat angles P-C4'-P energy: -18.270 tors. eta vs tors. theta energy: -47.357 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -596.447009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.447009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.623959 (E_RNA) where: Base-Base interactions energy: -433.893 where: short stacking energy: -163.180 Base-Backbone interact. energy: -0.001 local terms energy: -162.730274 where: bonds (distance) C4'-P energy: -23.597 bonds (distance) P-C4' energy: -30.885 flat angles C4'-P-C4' energy: -31.928 flat angles P-C4'-P energy: -25.177 tors. eta vs tors. theta energy: -51.144 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -592.576872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.576872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.837118 (E_RNA) where: Base-Base interactions energy: -428.320 where: short stacking energy: -165.658 Base-Backbone interact. energy: -0.001 local terms energy: -164.516572 where: bonds (distance) C4'-P energy: -29.974 bonds (distance) P-C4' energy: -28.431 flat angles C4'-P-C4' energy: -29.639 flat angles P-C4'-P energy: -26.303 tors. eta vs tors. theta energy: -50.168 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -586.007943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.007943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.093043 (E_RNA) where: Base-Base interactions energy: -423.513 where: short stacking energy: -160.589 Base-Backbone interact. energy: -0.001 local terms energy: -162.579075 where: bonds (distance) C4'-P energy: -24.896 bonds (distance) P-C4' energy: -33.687 flat angles C4'-P-C4' energy: -29.864 flat angles P-C4'-P energy: -22.863 tors. eta vs tors. theta energy: -51.270 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -577.743835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.743835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.066099 (E_RNA) where: Base-Base interactions energy: -418.413 where: short stacking energy: -157.162 Base-Backbone interact. energy: -0.003 local terms energy: -159.649973 where: bonds (distance) C4'-P energy: -25.516 bonds (distance) P-C4' energy: -27.904 flat angles C4'-P-C4' energy: -32.002 flat angles P-C4'-P energy: -22.478 tors. eta vs tors. theta energy: -51.751 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: 1 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -592.989169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.989169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.067506 (E_RNA) where: Base-Base interactions energy: -431.190 where: short stacking energy: -163.372 Base-Backbone interact. energy: -0.001 local terms energy: -161.876427 where: bonds (distance) C4'-P energy: -28.048 bonds (distance) P-C4' energy: -26.978 flat angles C4'-P-C4' energy: -34.556 flat angles P-C4'-P energy: -22.553 tors. eta vs tors. theta energy: -49.742 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -566.471478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.471478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.005901 (E_RNA) where: Base-Base interactions energy: -416.169 where: short stacking energy: -160.166 Base-Backbone interact. energy: 1.392 local terms energy: -152.228693 where: bonds (distance) C4'-P energy: -26.048 bonds (distance) P-C4' energy: -27.405 flat angles C4'-P-C4' energy: -28.717 flat angles P-C4'-P energy: -20.294 tors. eta vs tors. theta energy: -49.764 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: 7, replica: 5 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -551.982371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.982371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.539663 (E_RNA) where: Base-Base interactions energy: -400.666 where: short stacking energy: -149.836 Base-Backbone interact. energy: -0.005 local terms energy: -151.868748 where: bonds (distance) C4'-P energy: -26.867 bonds (distance) P-C4' energy: -29.424 flat angles C4'-P-C4' energy: -28.453 flat angles P-C4'-P energy: -19.158 tors. eta vs tors. theta energy: -47.966 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: 8, replica: 10 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -555.760175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.760175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.385236 (E_RNA) where: Base-Base interactions energy: -409.244 where: short stacking energy: -153.589 Base-Backbone interact. energy: -0.001 local terms energy: -147.140293 where: bonds (distance) C4'-P energy: -18.311 bonds (distance) P-C4' energy: -26.964 flat angles C4'-P-C4' energy: -27.847 flat angles P-C4'-P energy: -22.690 tors. eta vs tors. theta energy: -51.328 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -525.663116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.663116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.886802 (E_RNA) where: Base-Base interactions energy: -399.196 where: short stacking energy: -144.873 Base-Backbone interact. energy: -0.251 local terms energy: -126.439627 where: bonds (distance) C4'-P energy: -16.393 bonds (distance) P-C4' energy: -17.958 flat angles C4'-P-C4' energy: -26.009 flat angles P-C4'-P energy: -20.062 tors. eta vs tors. theta energy: -46.018 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -465.031020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.031020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.343587 (E_RNA) where: Base-Base interactions energy: -353.920 where: short stacking energy: -125.264 Base-Backbone interact. energy: -0.265 local terms energy: -115.158576 where: bonds (distance) C4'-P energy: -14.727 bonds (distance) P-C4' energy: -22.450 flat angles C4'-P-C4' energy: -22.994 flat angles P-C4'-P energy: -15.721 tors. eta vs tors. theta energy: -39.268 Dist. restrs. and SS energy: 4.313 (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: 309 Temperature: 0.900000 Total energy: -595.096035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.096035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.656708 (E_RNA) where: Base-Base interactions energy: -439.481 where: short stacking energy: -171.924 Base-Backbone interact. energy: -0.123 local terms energy: -156.052623 where: bonds (distance) C4'-P energy: -25.183 bonds (distance) P-C4' energy: -29.568 flat angles C4'-P-C4' energy: -32.805 flat angles P-C4'-P energy: -19.475 tors. eta vs tors. theta energy: -49.021 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: 2, replica: 4 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -596.446193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.446193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.536390 (E_RNA) where: Base-Base interactions energy: -435.311 where: short stacking energy: -170.117 Base-Backbone interact. energy: -0.004 local terms energy: -161.221032 where: bonds (distance) C4'-P energy: -30.619 bonds (distance) P-C4' energy: -29.379 flat angles C4'-P-C4' energy: -29.898 flat angles P-C4'-P energy: -21.110 tors. eta vs tors. theta energy: -50.216 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -583.023538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.023538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.320491 (E_RNA) where: Base-Base interactions energy: -424.389 where: short stacking energy: -169.268 Base-Backbone interact. energy: -0.125 local terms energy: -158.805953 where: bonds (distance) C4'-P energy: -23.338 bonds (distance) P-C4' energy: -29.296 flat angles C4'-P-C4' energy: -29.301 flat angles P-C4'-P energy: -26.416 tors. eta vs tors. theta energy: -50.455 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -579.599539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.599539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.197926 (E_RNA) where: Base-Base interactions energy: -415.389 where: short stacking energy: -156.359 Base-Backbone interact. energy: -0.238 local terms energy: -164.570282 where: bonds (distance) C4'-P energy: -26.256 bonds (distance) P-C4' energy: -31.045 flat angles C4'-P-C4' energy: -31.573 flat angles P-C4'-P energy: -25.788 tors. eta vs tors. theta energy: -49.910 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: 5, replica: 8 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -571.799911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.799911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.053399 (E_RNA) where: Base-Base interactions energy: -420.901 where: short stacking energy: -159.415 Base-Backbone interact. energy: -0.001 local terms energy: -151.151742 where: bonds (distance) C4'-P energy: -26.003 bonds (distance) P-C4' energy: -23.644 flat angles C4'-P-C4' energy: -29.377 flat angles P-C4'-P energy: -23.856 tors. eta vs tors. theta energy: -48.272 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -563.162929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.162929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.789747 (E_RNA) where: Base-Base interactions energy: -415.723 where: short stacking energy: -155.654 Base-Backbone interact. energy: -0.008 local terms energy: -148.574919 where: bonds (distance) C4'-P energy: -27.613 bonds (distance) P-C4' energy: -21.883 flat angles C4'-P-C4' energy: -29.098 flat angles P-C4'-P energy: -22.337 tors. eta vs tors. theta energy: -47.643 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.516 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -536.558385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.558385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.777902 (E_RNA) where: Base-Base interactions energy: -393.674 where: short stacking energy: -147.562 Base-Backbone interact. energy: -0.005 local terms energy: -144.099017 where: bonds (distance) C4'-P energy: -21.436 bonds (distance) P-C4' energy: -32.230 flat angles C4'-P-C4' energy: -26.330 flat angles P-C4'-P energy: -17.234 tors. eta vs tors. theta energy: -46.869 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: 10 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -559.523994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.523994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.034548 (E_RNA) where: Base-Base interactions energy: -405.521 where: short stacking energy: -154.133 Base-Backbone interact. energy: -0.001 local terms energy: -154.512961 where: bonds (distance) C4'-P energy: -23.274 bonds (distance) P-C4' energy: -24.063 flat angles C4'-P-C4' energy: -30.755 flat angles P-C4'-P energy: -25.318 tors. eta vs tors. theta energy: -51.104 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -525.826172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.826172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.206852 (E_RNA) where: Base-Base interactions energy: -397.349 where: short stacking energy: -152.671 Base-Backbone interact. energy: -0.005 local terms energy: -129.020649 where: bonds (distance) C4'-P energy: -13.620 bonds (distance) P-C4' energy: -28.427 flat angles C4'-P-C4' energy: -22.952 flat angles P-C4'-P energy: -16.898 tors. eta vs tors. theta energy: -47.124 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.167 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -471.138457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.138457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.119969 (E_RNA) where: Base-Base interactions energy: -342.861 where: short stacking energy: -130.137 Base-Backbone interact. energy: -0.009 local terms energy: -131.250366 where: bonds (distance) C4'-P energy: -26.639 bonds (distance) P-C4' energy: -21.242 flat angles C4'-P-C4' energy: -23.158 flat angles P-C4'-P energy: -20.056 tors. eta vs tors. theta energy: -40.155 Dist. restrs. and SS energy: 2.982 (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: 4 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -596.476987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.476987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.559329 (E_RNA) where: Base-Base interactions energy: -428.346 where: short stacking energy: -162.298 Base-Backbone interact. energy: -0.156 local terms energy: -168.056712 where: bonds (distance) C4'-P energy: -30.775 bonds (distance) P-C4' energy: -30.682 flat angles C4'-P-C4' energy: -31.236 flat angles P-C4'-P energy: -25.185 tors. eta vs tors. theta energy: -50.179 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: 2, replica: 7 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -595.286452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.286452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.386408 (E_RNA) where: Base-Base interactions energy: -426.068 where: short stacking energy: -163.653 Base-Backbone interact. energy: -0.001 local terms energy: -169.318064 where: bonds (distance) C4'-P energy: -27.867 bonds (distance) P-C4' energy: -27.609 flat angles C4'-P-C4' energy: -35.726 flat angles P-C4'-P energy: -26.759 tors. eta vs tors. theta energy: -51.356 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -593.529216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.529216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.759998 (E_RNA) where: Base-Base interactions energy: -429.173 where: short stacking energy: -166.246 Base-Backbone interact. energy: -0.000 local terms energy: -164.586626 where: bonds (distance) C4'-P energy: -21.430 bonds (distance) P-C4' energy: -33.066 flat angles C4'-P-C4' energy: -32.996 flat angles P-C4'-P energy: -26.039 tors. eta vs tors. theta energy: -51.055 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: 3 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -582.561284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.561284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.640894 (E_RNA) where: Base-Base interactions energy: -417.665 where: short stacking energy: -155.294 Base-Backbone interact. energy: -0.001 local terms energy: -164.975306 where: bonds (distance) C4'-P energy: -27.326 bonds (distance) P-C4' energy: -30.223 flat angles C4'-P-C4' energy: -32.116 flat angles P-C4'-P energy: -24.204 tors. eta vs tors. theta energy: -51.106 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -577.502197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.502197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.054325 (E_RNA) where: Base-Base interactions energy: -417.079 where: short stacking energy: -161.816 Base-Backbone interact. energy: -0.003 local terms energy: -160.972616 where: bonds (distance) C4'-P energy: -21.830 bonds (distance) P-C4' energy: -29.846 flat angles C4'-P-C4' energy: -35.221 flat angles P-C4'-P energy: -24.366 tors. eta vs tors. theta energy: -49.709 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: 8 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -564.830069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.830069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.712486 (E_RNA) where: Base-Base interactions energy: -404.963 where: short stacking energy: -151.968 Base-Backbone interact. energy: -0.014 local terms energy: -160.735423 where: bonds (distance) C4'-P energy: -26.279 bonds (distance) P-C4' energy: -24.511 flat angles C4'-P-C4' energy: -33.915 flat angles P-C4'-P energy: -25.909 tors. eta vs tors. theta energy: -50.121 Dist. restrs. and SS energy: 0.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -554.536960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.536960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.803407 (E_RNA) where: Base-Base interactions energy: -408.849 where: short stacking energy: -156.475 Base-Backbone interact. energy: -0.004 local terms energy: -145.950691 where: bonds (distance) C4'-P energy: -20.425 bonds (distance) P-C4' energy: -24.855 flat angles C4'-P-C4' energy: -30.454 flat angles P-C4'-P energy: -20.607 tors. eta vs tors. theta energy: -49.610 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: 5 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -542.257117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.257117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.613992 (E_RNA) where: Base-Base interactions energy: -390.949 where: short stacking energy: -143.882 Base-Backbone interact. energy: -0.253 local terms energy: -151.411053 where: bonds (distance) C4'-P energy: -23.176 bonds (distance) P-C4' energy: -24.975 flat angles C4'-P-C4' energy: -33.501 flat angles P-C4'-P energy: -22.409 tors. eta vs tors. theta energy: -47.350 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: 2 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -546.630368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.630368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.119164 (E_RNA) where: Base-Base interactions energy: -403.689 where: short stacking energy: -147.330 Base-Backbone interact. energy: -0.001 local terms energy: -143.429380 where: bonds (distance) C4'-P energy: -25.926 bonds (distance) P-C4' energy: -21.601 flat angles C4'-P-C4' energy: -25.329 flat angles P-C4'-P energy: -21.915 tors. eta vs tors. theta energy: -48.658 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -456.030568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.030568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.120600 (E_RNA) where: Base-Base interactions energy: -342.626 where: short stacking energy: -124.766 Base-Backbone interact. energy: 1.057 local terms energy: -118.551576 where: bonds (distance) C4'-P energy: -23.054 bonds (distance) P-C4' energy: -17.784 flat angles C4'-P-C4' energy: -24.656 flat angles P-C4'-P energy: -15.744 tors. eta vs tors. theta energy: -37.314 Dist. restrs. and SS energy: 4.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -599.775500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.775500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.175014 (E_RNA) where: Base-Base interactions energy: -440.468 where: short stacking energy: -169.540 Base-Backbone interact. energy: -0.001 local terms energy: -159.705928 where: bonds (distance) C4'-P energy: -21.812 bonds (distance) P-C4' energy: -30.576 flat angles C4'-P-C4' energy: -33.660 flat angles P-C4'-P energy: -22.910 tors. eta vs tors. theta energy: -50.747 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: 2, replica: 1 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -597.083430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.083430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.174948 (E_RNA) where: Base-Base interactions energy: -431.699 where: short stacking energy: -165.863 Base-Backbone interact. energy: -0.001 local terms energy: -165.474422 where: bonds (distance) C4'-P energy: -30.391 bonds (distance) P-C4' energy: -30.807 flat angles C4'-P-C4' energy: -31.576 flat angles P-C4'-P energy: -22.658 tors. eta vs tors. theta energy: -50.042 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -587.311860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.311860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.530858 (E_RNA) where: Base-Base interactions energy: -419.400 where: short stacking energy: -158.438 Base-Backbone interact. energy: -0.005 local terms energy: -168.125677 where: bonds (distance) C4'-P energy: -27.990 bonds (distance) P-C4' energy: -29.118 flat angles C4'-P-C4' energy: -34.268 flat angles P-C4'-P energy: -25.921 tors. eta vs tors. theta energy: -50.828 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -581.451304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.451304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.746985 (E_RNA) where: Base-Base interactions energy: -420.804 where: short stacking energy: -157.379 Base-Backbone interact. energy: -0.000 local terms energy: -160.943161 where: bonds (distance) C4'-P energy: -31.638 bonds (distance) P-C4' energy: -29.225 flat angles C4'-P-C4' energy: -28.536 flat angles P-C4'-P energy: -24.380 tors. eta vs tors. theta energy: -47.164 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -580.845706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.845706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.229109 (E_RNA) where: Base-Base interactions energy: -422.256 where: short stacking energy: -161.832 Base-Backbone interact. energy: -0.008 local terms energy: -158.965788 where: bonds (distance) C4'-P energy: -26.864 bonds (distance) P-C4' energy: -23.369 flat angles C4'-P-C4' energy: -35.272 flat angles P-C4'-P energy: -22.368 tors. eta vs tors. theta energy: -51.094 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -572.006015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.006015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.356310 (E_RNA) where: Base-Base interactions energy: -414.689 where: short stacking energy: -158.011 Base-Backbone interact. energy: -0.031 local terms energy: -157.797124 where: bonds (distance) C4'-P energy: -25.252 bonds (distance) P-C4' energy: -31.227 flat angles C4'-P-C4' energy: -28.465 flat angles P-C4'-P energy: -22.703 tors. eta vs tors. theta energy: -50.150 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.161 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -563.243460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.243460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.459437 (E_RNA) where: Base-Base interactions energy: -425.184 where: short stacking energy: -161.391 Base-Backbone interact. energy: -0.009 local terms energy: -138.267088 where: bonds (distance) C4'-P energy: -18.032 bonds (distance) P-C4' energy: -18.156 flat angles C4'-P-C4' energy: -31.993 flat angles P-C4'-P energy: -21.492 tors. eta vs tors. theta energy: -48.595 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -537.740762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.740762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.480323 (E_RNA) where: Base-Base interactions energy: -390.482 where: short stacking energy: -149.836 Base-Backbone interact. energy: -0.006 local terms energy: -149.045245 where: bonds (distance) C4'-P energy: -21.461 bonds (distance) P-C4' energy: -25.327 flat angles C4'-P-C4' energy: -30.765 flat angles P-C4'-P energy: -21.930 tors. eta vs tors. theta energy: -49.562 Dist. restrs. and SS energy: 0.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.053 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -544.108248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.108248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.617432 (E_RNA) where: Base-Base interactions energy: -394.760 where: short stacking energy: -153.198 Base-Backbone interact. energy: -0.007 local terms energy: -149.850973 where: bonds (distance) C4'-P energy: -21.514 bonds (distance) P-C4' energy: -21.394 flat angles C4'-P-C4' energy: -31.086 flat angles P-C4'-P energy: -26.013 tors. eta vs tors. theta energy: -49.845 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -480.850875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.850875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.569567 (E_RNA) where: Base-Base interactions energy: -358.140 where: short stacking energy: -126.327 Base-Backbone interact. energy: 0.324 local terms energy: -123.754156 where: bonds (distance) C4'-P energy: -21.643 bonds (distance) P-C4' energy: -21.491 flat angles C4'-P-C4' energy: -25.205 flat angles P-C4'-P energy: -20.809 tors. eta vs tors. theta energy: -34.606 Dist. restrs. and SS energy: 0.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -600.692729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.692729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.993570 (E_RNA) where: Base-Base interactions energy: -430.722 where: short stacking energy: -158.988 Base-Backbone interact. energy: -0.001 local terms energy: -170.270713 where: bonds (distance) C4'-P energy: -30.835 bonds (distance) P-C4' energy: -29.711 flat angles C4'-P-C4' energy: -35.861 flat angles P-C4'-P energy: -24.753 tors. eta vs tors. theta energy: -49.110 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -595.603254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.603254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.738811 (E_RNA) where: Base-Base interactions energy: -430.827 where: short stacking energy: -164.902 Base-Backbone interact. energy: -0.000 local terms energy: -164.911199 where: bonds (distance) C4'-P energy: -26.363 bonds (distance) P-C4' energy: -30.120 flat angles C4'-P-C4' energy: -33.272 flat angles P-C4'-P energy: -23.502 tors. eta vs tors. theta energy: -51.655 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: 312 Temperature: 1.000000 Total energy: -588.811317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.811317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.973598 (E_RNA) where: Base-Base interactions energy: -426.922 where: short stacking energy: -163.871 Base-Backbone interact. energy: -0.003 local terms energy: -162.047958 where: bonds (distance) C4'-P energy: -28.330 bonds (distance) P-C4' energy: -25.302 flat angles C4'-P-C4' energy: -32.247 flat angles P-C4'-P energy: -24.887 tors. eta vs tors. theta energy: -51.282 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -579.119081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.119081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.396469 (E_RNA) where: Base-Base interactions energy: -413.388 where: short stacking energy: -158.895 Base-Backbone interact. energy: -0.044 local terms energy: -166.606577 where: bonds (distance) C4'-P energy: -31.615 bonds (distance) P-C4' energy: -23.928 flat angles C4'-P-C4' energy: -34.129 flat angles P-C4'-P energy: -24.157 tors. eta vs tors. theta energy: -52.778 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.642 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -580.583240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.583240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.037364 (E_RNA) where: Base-Base interactions energy: -423.430 where: short stacking energy: -165.056 Base-Backbone interact. energy: -0.002 local terms energy: -157.604966 where: bonds (distance) C4'-P energy: -26.155 bonds (distance) P-C4' energy: -28.342 flat angles C4'-P-C4' energy: -27.297 flat angles P-C4'-P energy: -23.123 tors. eta vs tors. theta energy: -52.688 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: 8 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -555.622690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.622690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.492533 (E_RNA) where: Base-Base interactions energy: -405.988 where: short stacking energy: -155.769 Base-Backbone interact. energy: -0.054 local terms energy: -150.700984 where: bonds (distance) C4'-P energy: -30.146 bonds (distance) P-C4' energy: -20.551 flat angles C4'-P-C4' energy: -34.680 flat angles P-C4'-P energy: -17.468 tors. eta vs tors. theta energy: -47.856 Dist. restrs. and SS energy: 0.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.250 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -534.571260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.571260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.396401 (E_RNA) where: Base-Base interactions energy: -404.665 where: short stacking energy: -151.247 Base-Backbone interact. energy: -0.018 local terms energy: -130.713650 where: bonds (distance) C4'-P energy: -21.695 bonds (distance) P-C4' energy: -22.992 flat angles C4'-P-C4' energy: -20.108 flat angles P-C4'-P energy: -18.962 tors. eta vs tors. theta energy: -46.957 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: 8, replica: 10 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -547.221076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.221076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.119752 (E_RNA) where: Base-Base interactions energy: -404.130 where: short stacking energy: -153.810 Base-Backbone interact. energy: -0.216 local terms energy: -143.774240 where: bonds (distance) C4'-P energy: -21.869 bonds (distance) P-C4' energy: -22.360 flat angles C4'-P-C4' energy: -29.317 flat angles P-C4'-P energy: -22.122 tors. eta vs tors. theta energy: -48.106 Dist. restrs. and SS energy: 0.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -545.283456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.283456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.711261 (E_RNA) where: Base-Base interactions energy: -405.700 where: short stacking energy: -155.118 Base-Backbone interact. energy: -0.000 local terms energy: -140.011447 where: bonds (distance) C4'-P energy: -17.520 bonds (distance) P-C4' energy: -20.032 flat angles C4'-P-C4' energy: -28.177 flat angles P-C4'-P energy: -25.296 tors. eta vs tors. theta energy: -48.987 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: 6 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -470.546540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.546540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.158470 (E_RNA) where: Base-Base interactions energy: -360.739 where: short stacking energy: -130.513 Base-Backbone interact. energy: 0.624 local terms energy: -112.043370 where: bonds (distance) C4'-P energy: -16.670 bonds (distance) P-C4' energy: -21.040 flat angles C4'-P-C4' energy: -23.404 flat angles P-C4'-P energy: -13.337 tors. eta vs tors. theta energy: -37.593 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: 1, replica: 4 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -598.278319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.278319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.440779 (E_RNA) where: Base-Base interactions energy: -433.957 where: short stacking energy: -168.382 Base-Backbone interact. energy: -0.006 local terms energy: -164.477762 where: bonds (distance) C4'-P energy: -26.902 bonds (distance) P-C4' energy: -29.287 flat angles C4'-P-C4' energy: -34.081 flat angles P-C4'-P energy: -23.223 tors. eta vs tors. theta energy: -50.985 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -594.145827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.145827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.276436 (E_RNA) where: Base-Base interactions energy: -439.247 where: short stacking energy: -167.612 Base-Backbone interact. energy: -0.001 local terms energy: -155.028751 where: bonds (distance) C4'-P energy: -21.622 bonds (distance) P-C4' energy: -28.702 flat angles C4'-P-C4' energy: -31.387 flat angles P-C4'-P energy: -24.904 tors. eta vs tors. theta energy: -48.414 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -585.500007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.500007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.539768 (E_RNA) where: Base-Base interactions energy: -424.998 where: short stacking energy: -162.827 Base-Backbone interact. energy: -0.001 local terms energy: -160.540857 where: bonds (distance) C4'-P energy: -23.341 bonds (distance) P-C4' energy: -30.661 flat angles C4'-P-C4' energy: -33.358 flat angles P-C4'-P energy: -21.021 tors. eta vs tors. theta energy: -52.160 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -582.121425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.121425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.242431 (E_RNA) where: Base-Base interactions energy: -420.332 where: short stacking energy: -156.357 Base-Backbone interact. energy: -0.002 local terms energy: -161.908613 where: bonds (distance) C4'-P energy: -25.880 bonds (distance) P-C4' energy: -25.196 flat angles C4'-P-C4' energy: -34.101 flat angles P-C4'-P energy: -26.410 tors. eta vs tors. theta energy: -50.323 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: 9 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -571.911022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.911022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.174540 (E_RNA) where: Base-Base interactions energy: -418.860 where: short stacking energy: -158.338 Base-Backbone interact. energy: -0.002 local terms energy: -154.218219 where: bonds (distance) C4'-P energy: -24.795 bonds (distance) P-C4' energy: -33.323 flat angles C4'-P-C4' energy: -26.772 flat angles P-C4'-P energy: -20.420 tors. eta vs tors. theta energy: -48.907 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.905 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -545.306207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.306207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.793622 (E_RNA) where: Base-Base interactions energy: -401.110 where: short stacking energy: -146.090 Base-Backbone interact. energy: -0.142 local terms energy: -145.743808 where: bonds (distance) C4'-P energy: -19.084 bonds (distance) P-C4' energy: -27.349 flat angles C4'-P-C4' energy: -27.874 flat angles P-C4'-P energy: -22.438 tors. eta vs tors. theta energy: -48.999 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.202 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -538.069743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.069743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.247597 (E_RNA) where: Base-Base interactions energy: -384.640 where: short stacking energy: -138.042 Base-Backbone interact. energy: -0.008 local terms energy: -153.599860 where: bonds (distance) C4'-P energy: -27.378 bonds (distance) P-C4' energy: -31.164 flat angles C4'-P-C4' energy: -27.009 flat angles P-C4'-P energy: -19.746 tors. eta vs tors. theta energy: -48.303 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: 5 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -556.130383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.130383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.658416 (E_RNA) where: Base-Base interactions energy: -415.542 where: short stacking energy: -157.735 Base-Backbone interact. energy: -0.001 local terms energy: -141.116053 where: bonds (distance) C4'-P energy: -17.755 bonds (distance) P-C4' energy: -22.639 flat angles C4'-P-C4' energy: -28.372 flat angles P-C4'-P energy: -25.081 tors. eta vs tors. theta energy: -47.270 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: 10 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -544.458389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.458389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.245095 (E_RNA) where: Base-Base interactions energy: -398.970 where: short stacking energy: -148.722 Base-Backbone interact. energy: -0.000 local terms energy: -146.275146 where: bonds (distance) C4'-P energy: -25.817 bonds (distance) P-C4' energy: -17.107 flat angles C4'-P-C4' energy: -30.128 flat angles P-C4'-P energy: -24.780 tors. eta vs tors. theta energy: -48.443 Dist. restrs. and SS energy: 0.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -477.194136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.194136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.864396 (E_RNA) where: Base-Base interactions energy: -363.316 where: short stacking energy: -132.030 Base-Backbone interact. energy: 3.949 local terms energy: -120.497278 where: bonds (distance) C4'-P energy: -23.162 bonds (distance) P-C4' energy: -8.721 flat angles C4'-P-C4' energy: -32.833 flat angles P-C4'-P energy: -16.594 tors. eta vs tors. theta energy: -39.188 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: 1, replica: 4 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -603.514322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.514322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.785236 (E_RNA) where: Base-Base interactions energy: -437.413 where: short stacking energy: -167.312 Base-Backbone interact. energy: -0.002 local terms energy: -166.370650 where: bonds (distance) C4'-P energy: -28.210 bonds (distance) P-C4' energy: -27.966 flat angles C4'-P-C4' energy: -33.038 flat angles P-C4'-P energy: -24.629 tors. eta vs tors. theta energy: -52.528 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -592.810989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.810989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.918517 (E_RNA) where: Base-Base interactions energy: -434.044 where: short stacking energy: -168.239 Base-Backbone interact. energy: -0.000 local terms energy: -158.874100 where: bonds (distance) C4'-P energy: -24.391 bonds (distance) P-C4' energy: -24.556 flat angles C4'-P-C4' energy: -32.657 flat angles P-C4'-P energy: -26.317 tors. eta vs tors. theta energy: -50.953 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -582.212375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.212375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.735155 (E_RNA) where: Base-Base interactions energy: -428.871 where: short stacking energy: -165.102 Base-Backbone interact. energy: -0.000 local terms energy: -153.863529 where: bonds (distance) C4'-P energy: -22.799 bonds (distance) P-C4' energy: -25.683 flat angles C4'-P-C4' energy: -29.455 flat angles P-C4'-P energy: -26.903 tors. eta vs tors. theta energy: -49.024 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: 1 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -587.670944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.670944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.968744 (E_RNA) where: Base-Base interactions energy: -432.863 where: short stacking energy: -165.775 Base-Backbone interact. energy: -0.012 local terms energy: -155.094628 where: bonds (distance) C4'-P energy: -28.068 bonds (distance) P-C4' energy: -25.410 flat angles C4'-P-C4' energy: -31.131 flat angles P-C4'-P energy: -19.834 tors. eta vs tors. theta energy: -50.652 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: 9 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -570.446881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.446881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.633715 (E_RNA) where: Base-Base interactions energy: -420.900 where: short stacking energy: -161.751 Base-Backbone interact. energy: -0.013 local terms energy: -150.817063 where: bonds (distance) C4'-P energy: -25.605 bonds (distance) P-C4' energy: -26.884 flat angles C4'-P-C4' energy: -29.167 flat angles P-C4'-P energy: -22.231 tors. eta vs tors. theta energy: -46.930 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.097 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -552.104206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.104206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.341936 (E_RNA) where: Base-Base interactions energy: -402.331 where: short stacking energy: -148.497 Base-Backbone interact. energy: -0.020 local terms energy: -151.023034 where: bonds (distance) C4'-P energy: -20.509 bonds (distance) P-C4' energy: -29.982 flat angles C4'-P-C4' energy: -25.252 flat angles P-C4'-P energy: -26.846 tors. eta vs tors. theta energy: -48.434 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.032 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -561.736577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.736577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.979003 (E_RNA) where: Base-Base interactions energy: -419.321 where: short stacking energy: -162.600 Base-Backbone interact. energy: -0.239 local terms energy: -142.419615 where: bonds (distance) C4'-P energy: -19.400 bonds (distance) P-C4' energy: -21.311 flat angles C4'-P-C4' energy: -28.478 flat angles P-C4'-P energy: -22.724 tors. eta vs tors. theta energy: -50.506 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -525.901040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.901040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.024454 (E_RNA) where: Base-Base interactions energy: -400.159 where: short stacking energy: -147.425 Base-Backbone interact. energy: -0.060 local terms energy: -125.805488 where: bonds (distance) C4'-P energy: -20.749 bonds (distance) P-C4' energy: -17.980 flat angles C4'-P-C4' energy: -22.424 flat angles P-C4'-P energy: -16.922 tors. eta vs tors. theta energy: -47.731 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -550.281662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.281662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.630358 (E_RNA) where: Base-Base interactions energy: -401.298 where: short stacking energy: -152.821 Base-Backbone interact. energy: -0.001 local terms energy: -149.331859 where: bonds (distance) C4'-P energy: -24.835 bonds (distance) P-C4' energy: -25.261 flat angles C4'-P-C4' energy: -29.774 flat angles P-C4'-P energy: -19.959 tors. eta vs tors. theta energy: -49.503 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -483.903610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.903610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.401854 (E_RNA) where: Base-Base interactions energy: -356.909 where: short stacking energy: -126.222 Base-Backbone interact. energy: 0.816 local terms energy: -128.308663 where: bonds (distance) C4'-P energy: -24.888 bonds (distance) P-C4' energy: -21.275 flat angles C4'-P-C4' energy: -24.314 flat angles P-C4'-P energy: -17.838 tors. eta vs tors. theta energy: -39.993 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -601.177539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.177539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.490621 (E_RNA) where: Base-Base interactions energy: -428.539 where: short stacking energy: -166.057 Base-Backbone interact. energy: -0.413 local terms energy: -172.539048 where: bonds (distance) C4'-P energy: -31.086 bonds (distance) P-C4' energy: -30.506 flat angles C4'-P-C4' energy: -33.497 flat angles P-C4'-P energy: -26.947 tors. eta vs tors. theta energy: -50.502 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: 3 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -584.621115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.621115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.874531 (E_RNA) where: Base-Base interactions energy: -423.902 where: short stacking energy: -161.281 Base-Backbone interact. energy: -0.001 local terms energy: -160.971179 where: bonds (distance) C4'-P energy: -22.953 bonds (distance) P-C4' energy: -28.720 flat angles C4'-P-C4' energy: -31.414 flat angles P-C4'-P energy: -27.708 tors. eta vs tors. theta energy: -50.176 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -577.251193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.251193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.453184 (E_RNA) where: Base-Base interactions energy: -424.864 where: short stacking energy: -157.705 Base-Backbone interact. energy: -0.001 local terms energy: -152.588886 where: bonds (distance) C4'-P energy: -27.046 bonds (distance) P-C4' energy: -25.380 flat angles C4'-P-C4' energy: -30.998 flat angles P-C4'-P energy: -19.150 tors. eta vs tors. theta energy: -50.015 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -577.323367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.323367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.538180 (E_RNA) where: Base-Base interactions energy: -423.064 where: short stacking energy: -159.789 Base-Backbone interact. energy: -0.248 local terms energy: -154.226401 where: bonds (distance) C4'-P energy: -22.558 bonds (distance) P-C4' energy: -23.988 flat angles C4'-P-C4' energy: -31.870 flat angles P-C4'-P energy: -24.928 tors. eta vs tors. theta energy: -50.882 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: 1 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -579.234398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.234398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.446876 (E_RNA) where: Base-Base interactions energy: -425.633 where: short stacking energy: -162.055 Base-Backbone interact. energy: -0.000 local terms energy: -153.813826 where: bonds (distance) C4'-P energy: -26.484 bonds (distance) P-C4' energy: -22.013 flat angles C4'-P-C4' energy: -31.347 flat angles P-C4'-P energy: -25.194 tors. eta vs tors. theta energy: -48.776 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -563.275777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.275777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.483034 (E_RNA) where: Base-Base interactions energy: -415.930 where: short stacking energy: -156.385 Base-Backbone interact. energy: 0.095 local terms energy: -147.647476 where: bonds (distance) C4'-P energy: -25.412 bonds (distance) P-C4' energy: -21.504 flat angles C4'-P-C4' energy: -30.624 flat angles P-C4'-P energy: -19.558 tors. eta vs tors. theta energy: -50.550 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -543.318454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.318454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.389921 (E_RNA) where: Base-Base interactions energy: -408.835 where: short stacking energy: -148.664 Base-Backbone interact. energy: 0.328 local terms energy: -135.744822 where: bonds (distance) C4'-P energy: -21.152 bonds (distance) P-C4' energy: -26.289 flat angles C4'-P-C4' energy: -27.039 flat angles P-C4'-P energy: -16.334 tors. eta vs tors. theta energy: -44.931 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.862 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -549.361400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.361400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.934131 (E_RNA) where: Base-Base interactions energy: -401.528 where: short stacking energy: -151.089 Base-Backbone interact. energy: -0.008 local terms energy: -148.397171 where: bonds (distance) C4'-P energy: -26.210 bonds (distance) P-C4' energy: -23.263 flat angles C4'-P-C4' energy: -30.947 flat angles P-C4'-P energy: -22.472 tors. eta vs tors. theta energy: -45.505 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -513.417773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.417773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.155558 (E_RNA) where: Base-Base interactions energy: -376.685 where: short stacking energy: -138.648 Base-Backbone interact. energy: -0.004 local terms energy: -137.727562 where: bonds (distance) C4'-P energy: -21.147 bonds (distance) P-C4' energy: -17.598 flat angles C4'-P-C4' energy: -29.570 flat angles P-C4'-P energy: -23.168 tors. eta vs tors. theta energy: -46.244 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.261 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -475.195973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.195973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.813332 (E_RNA) where: Base-Base interactions energy: -354.715 where: short stacking energy: -127.874 Base-Backbone interact. energy: 0.022 local terms energy: -122.120288 where: bonds (distance) C4'-P energy: -20.808 bonds (distance) P-C4' energy: -20.592 flat angles C4'-P-C4' energy: -24.655 flat angles P-C4'-P energy: -18.173 tors. eta vs tors. theta energy: -37.892 Dist. restrs. and SS energy: 1.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -599.556918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.556918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.664407 (E_RNA) where: Base-Base interactions energy: -435.279 where: short stacking energy: -168.188 Base-Backbone interact. energy: -0.002 local terms energy: -164.383441 where: bonds (distance) C4'-P energy: -26.873 bonds (distance) P-C4' energy: -29.016 flat angles C4'-P-C4' energy: -31.736 flat angles P-C4'-P energy: -24.857 tors. eta vs tors. theta energy: -51.902 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -580.676983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.676983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.926519 (E_RNA) where: Base-Base interactions energy: -422.976 where: short stacking energy: -156.950 Base-Backbone interact. energy: -0.001 local terms energy: -157.949026 where: bonds (distance) C4'-P energy: -28.503 bonds (distance) P-C4' energy: -26.927 flat angles C4'-P-C4' energy: -31.483 flat angles P-C4'-P energy: -20.838 tors. eta vs tors. theta energy: -50.198 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -589.509436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.509436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.730840 (E_RNA) where: Base-Base interactions energy: -428.913 where: short stacking energy: -166.465 Base-Backbone interact. energy: -0.001 local terms energy: -160.817066 where: bonds (distance) C4'-P energy: -25.834 bonds (distance) P-C4' energy: -25.435 flat angles C4'-P-C4' energy: -34.602 flat angles P-C4'-P energy: -24.538 tors. eta vs tors. theta energy: -50.409 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: 7 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -576.420763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.420763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.687672 (E_RNA) where: Base-Base interactions energy: -413.056 where: short stacking energy: -156.911 Base-Backbone interact. energy: -0.576 local terms energy: -163.056434 where: bonds (distance) C4'-P energy: -23.632 bonds (distance) P-C4' energy: -30.385 flat angles C4'-P-C4' energy: -33.744 flat angles P-C4'-P energy: -25.258 tors. eta vs tors. theta energy: -50.037 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -572.594117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.594117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.740112 (E_RNA) where: Base-Base interactions energy: -424.861 where: short stacking energy: -162.754 Base-Backbone interact. energy: -0.630 local terms energy: -148.093451 where: bonds (distance) C4'-P energy: -18.716 bonds (distance) P-C4' energy: -21.219 flat angles C4'-P-C4' energy: -32.334 flat angles P-C4'-P energy: -24.872 tors. eta vs tors. theta energy: -50.951 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.845 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -564.933891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.933891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.162402 (E_RNA) where: Base-Base interactions energy: -415.090 where: short stacking energy: -153.064 Base-Backbone interact. energy: -0.001 local terms energy: -150.071816 where: bonds (distance) C4'-P energy: -19.284 bonds (distance) P-C4' energy: -25.001 flat angles C4'-P-C4' energy: -33.563 flat angles P-C4'-P energy: -25.301 tors. eta vs tors. theta energy: -46.922 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -539.697090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.697090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.876206 (E_RNA) where: Base-Base interactions energy: -395.325 where: short stacking energy: -148.811 Base-Backbone interact. energy: -0.041 local terms energy: -144.510896 where: bonds (distance) C4'-P energy: -24.759 bonds (distance) P-C4' energy: -20.724 flat angles C4'-P-C4' energy: -30.704 flat angles P-C4'-P energy: -20.810 tors. eta vs tors. theta energy: -47.514 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -546.951503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.951503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.392101 (E_RNA) where: Base-Base interactions energy: -404.596 where: short stacking energy: -155.918 Base-Backbone interact. energy: -0.001 local terms energy: -142.794487 where: bonds (distance) C4'-P energy: -20.077 bonds (distance) P-C4' energy: -28.918 flat angles C4'-P-C4' energy: -27.878 flat angles P-C4'-P energy: -20.644 tors. eta vs tors. theta energy: -45.278 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: 9, replica: 6 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -482.838759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.838759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.741364 (E_RNA) where: Base-Base interactions energy: -366.582 where: short stacking energy: -131.180 Base-Backbone interact. energy: 2.629 local terms energy: -119.788094 where: bonds (distance) C4'-P energy: -11.354 bonds (distance) P-C4' energy: -24.042 flat angles C4'-P-C4' energy: -28.936 flat angles P-C4'-P energy: -18.279 tors. eta vs tors. theta energy: -37.178 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: 10, replica: 2 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -525.414592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.414592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.874588 (E_RNA) where: Base-Base interactions energy: -393.227 where: short stacking energy: -149.599 Base-Backbone interact. energy: -0.029 local terms energy: -134.729157 where: bonds (distance) C4'-P energy: -24.897 bonds (distance) P-C4' energy: -25.786 flat angles C4'-P-C4' energy: -22.395 flat angles P-C4'-P energy: -12.980 tors. eta vs tors. theta energy: -48.671 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.111 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -597.027606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.027606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.121432 (E_RNA) where: Base-Base interactions energy: -427.154 where: short stacking energy: -158.625 Base-Backbone interact. energy: -0.001 local terms energy: -169.967257 where: bonds (distance) C4'-P energy: -25.453 bonds (distance) P-C4' energy: -31.373 flat angles C4'-P-C4' energy: -35.047 flat angles P-C4'-P energy: -26.279 tors. eta vs tors. theta energy: -51.816 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: 9 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -593.433896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.433896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.513675 (E_RNA) where: Base-Base interactions energy: -428.022 where: short stacking energy: -161.277 Base-Backbone interact. energy: -0.000 local terms energy: -165.491599 where: bonds (distance) C4'-P energy: -27.244 bonds (distance) P-C4' energy: -24.155 flat angles C4'-P-C4' energy: -35.665 flat angles P-C4'-P energy: -25.411 tors. eta vs tors. theta energy: -53.016 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: 3 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -580.317941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.317941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.451843 (E_RNA) where: Base-Base interactions energy: -425.379 where: short stacking energy: -162.440 Base-Backbone interact. energy: -0.004 local terms energy: -155.068447 where: bonds (distance) C4'-P energy: -28.614 bonds (distance) P-C4' energy: -24.416 flat angles C4'-P-C4' energy: -29.769 flat angles P-C4'-P energy: -20.256 tors. eta vs tors. theta energy: -52.014 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: 5 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -573.409633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.409633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.688230 (E_RNA) where: Base-Base interactions energy: -420.279 where: short stacking energy: -157.346 Base-Backbone interact. energy: -0.128 local terms energy: -153.281204 where: bonds (distance) C4'-P energy: -22.034 bonds (distance) P-C4' energy: -31.947 flat angles C4'-P-C4' energy: -28.504 flat angles P-C4'-P energy: -23.409 tors. eta vs tors. theta energy: -47.389 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -562.073042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.073042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.387266 (E_RNA) where: Base-Base interactions energy: -409.269 where: short stacking energy: -154.259 Base-Backbone interact. energy: -0.006 local terms energy: -153.111491 where: bonds (distance) C4'-P energy: -30.607 bonds (distance) P-C4' energy: -24.890 flat angles C4'-P-C4' energy: -29.817 flat angles P-C4'-P energy: -18.909 tors. eta vs tors. theta energy: -48.888 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -567.426241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.426241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.670647 (E_RNA) where: Base-Base interactions energy: -415.731 where: short stacking energy: -156.386 Base-Backbone interact. energy: -0.018 local terms energy: -151.921990 where: bonds (distance) C4'-P energy: -22.365 bonds (distance) P-C4' energy: -24.475 flat angles C4'-P-C4' energy: -32.798 flat angles P-C4'-P energy: -23.328 tors. eta vs tors. theta energy: -48.956 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -553.273068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.273068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.910033 (E_RNA) where: Base-Base interactions energy: -409.957 where: short stacking energy: -152.588 Base-Backbone interact. energy: -0.010 local terms energy: -143.942681 where: bonds (distance) C4'-P energy: -26.967 bonds (distance) P-C4' energy: -21.277 flat angles C4'-P-C4' energy: -29.636 flat angles P-C4'-P energy: -16.607 tors. eta vs tors. theta energy: -49.456 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: 8 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -550.140203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.140203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.663626 (E_RNA) where: Base-Base interactions energy: -408.344 where: short stacking energy: -158.434 Base-Backbone interact. energy: -0.052 local terms energy: -142.795885 where: bonds (distance) C4'-P energy: -20.202 bonds (distance) P-C4' energy: -26.066 flat angles C4'-P-C4' energy: -30.589 flat angles P-C4'-P energy: -18.189 tors. eta vs tors. theta energy: -47.750 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.528 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -484.956540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.956540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.852308 (E_RNA) where: Base-Base interactions energy: -370.111 where: short stacking energy: -136.977 Base-Backbone interact. energy: 1.720 local terms energy: -117.461571 where: bonds (distance) C4'-P energy: -19.117 bonds (distance) P-C4' energy: -21.528 flat angles C4'-P-C4' energy: -24.242 flat angles P-C4'-P energy: -18.210 tors. eta vs tors. theta energy: -34.364 Dist. restrs. and SS energy: 0.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -535.562039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.562039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.106961 (E_RNA) where: Base-Base interactions energy: -398.567 where: short stacking energy: -154.773 Base-Backbone interact. energy: 0.438 local terms energy: -138.231498 where: bonds (distance) C4'-P energy: -23.096 bonds (distance) P-C4' energy: -22.618 flat angles C4'-P-C4' energy: -30.279 flat angles P-C4'-P energy: -14.296 tors. eta vs tors. theta energy: -47.943 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.253 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -601.541878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.541878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.834316 (E_RNA) where: Base-Base interactions energy: -436.450 where: short stacking energy: -165.755 Base-Backbone interact. energy: -0.001 local terms energy: -165.382847 where: bonds (distance) C4'-P energy: -27.737 bonds (distance) P-C4' energy: -27.452 flat angles C4'-P-C4' energy: -34.613 flat angles P-C4'-P energy: -25.949 tors. eta vs tors. theta energy: -49.632 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -595.805275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.805275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.047334 (E_RNA) where: Base-Base interactions energy: -430.967 where: short stacking energy: -169.681 Base-Backbone interact. energy: -0.239 local terms energy: -164.840738 where: bonds (distance) C4'-P energy: -29.811 bonds (distance) P-C4' energy: -24.957 flat angles C4'-P-C4' energy: -33.910 flat angles P-C4'-P energy: -26.691 tors. eta vs tors. theta energy: -49.472 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -573.797480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.797480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.916793 (E_RNA) where: Base-Base interactions energy: -428.970 where: short stacking energy: -161.050 Base-Backbone interact. energy: -0.001 local terms energy: -144.945858 where: bonds (distance) C4'-P energy: -19.946 bonds (distance) P-C4' energy: -27.134 flat angles C4'-P-C4' energy: -32.116 flat angles P-C4'-P energy: -17.936 tors. eta vs tors. theta energy: -47.815 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -572.244474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.244474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.510236 (E_RNA) where: Base-Base interactions energy: -417.431 where: short stacking energy: -155.170 Base-Backbone interact. energy: -0.001 local terms energy: -155.295774 where: bonds (distance) C4'-P energy: -30.019 bonds (distance) P-C4' energy: -22.557 flat angles C4'-P-C4' energy: -28.320 flat angles P-C4'-P energy: -23.732 tors. eta vs tors. theta energy: -50.668 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.218 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -572.395354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.395354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.508197 (E_RNA) where: Base-Base interactions energy: -419.735 where: short stacking energy: -161.149 Base-Backbone interact. energy: -0.013 local terms energy: -152.759862 where: bonds (distance) C4'-P energy: -22.347 bonds (distance) P-C4' energy: -20.556 flat angles C4'-P-C4' energy: -31.032 flat angles P-C4'-P energy: -27.385 tors. eta vs tors. theta energy: -51.439 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: 318 Temperature: 1.150000 Total energy: -559.081588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.081588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.286657 (E_RNA) where: Base-Base interactions energy: -410.687 where: short stacking energy: -156.613 Base-Backbone interact. energy: -0.217 local terms energy: -148.382641 where: bonds (distance) C4'-P energy: -28.960 bonds (distance) P-C4' energy: -20.589 flat angles C4'-P-C4' energy: -29.260 flat angles P-C4'-P energy: -19.577 tors. eta vs tors. theta energy: -49.997 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -554.670808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.670808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.039314 (E_RNA) where: Base-Base interactions energy: -409.034 where: short stacking energy: -158.060 Base-Backbone interact. energy: -0.291 local terms energy: -145.713591 where: bonds (distance) C4'-P energy: -20.027 bonds (distance) P-C4' energy: -27.551 flat angles C4'-P-C4' energy: -27.816 flat angles P-C4'-P energy: -20.437 tors. eta vs tors. theta energy: -49.883 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: 10 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -549.951436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.951436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.340557 (E_RNA) where: Base-Base interactions energy: -406.041 where: short stacking energy: -154.341 Base-Backbone interact. energy: -0.014 local terms energy: -144.286317 where: bonds (distance) C4'-P energy: -27.391 bonds (distance) P-C4' energy: -27.031 flat angles C4'-P-C4' energy: -30.379 flat angles P-C4'-P energy: -10.790 tors. eta vs tors. theta energy: -48.696 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -536.948058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.948058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.484837 (E_RNA) where: Base-Base interactions energy: -394.260 where: short stacking energy: -154.249 Base-Backbone interact. energy: -0.001 local terms energy: -143.223770 where: bonds (distance) C4'-P energy: -22.688 bonds (distance) P-C4' energy: -16.999 flat angles C4'-P-C4' energy: -32.688 flat angles P-C4'-P energy: -21.675 tors. eta vs tors. theta energy: -49.174 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -487.119838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.119838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.657748 (E_RNA) where: Base-Base interactions energy: -370.695 where: short stacking energy: -128.451 Base-Backbone interact. energy: 2.913 local terms energy: -120.875787 where: bonds (distance) C4'-P energy: -10.325 bonds (distance) P-C4' energy: -17.103 flat angles C4'-P-C4' energy: -31.509 flat angles P-C4'-P energy: -23.938 tors. eta vs tors. theta energy: -38.000 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: 9 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -598.439624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.439624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.511434 (E_RNA) where: Base-Base interactions energy: -432.265 where: short stacking energy: -167.334 Base-Backbone interact. energy: -0.002 local terms energy: -166.244477 where: bonds (distance) C4'-P energy: -25.055 bonds (distance) P-C4' energy: -32.350 flat angles C4'-P-C4' energy: -34.379 flat angles P-C4'-P energy: -23.859 tors. eta vs tors. theta energy: -50.601 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -582.271777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.271777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.576361 (E_RNA) where: Base-Base interactions energy: -435.237 where: short stacking energy: -167.952 Base-Backbone interact. energy: -0.003 local terms energy: -147.336079 where: bonds (distance) C4'-P energy: -19.967 bonds (distance) P-C4' energy: -23.648 flat angles C4'-P-C4' energy: -31.038 flat angles P-C4'-P energy: -22.966 tors. eta vs tors. theta energy: -49.717 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: 4 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -585.561769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.561769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.116357 (E_RNA) where: Base-Base interactions energy: -426.439 where: short stacking energy: -164.096 Base-Backbone interact. energy: -0.042 local terms energy: -159.635418 where: bonds (distance) C4'-P energy: -25.939 bonds (distance) P-C4' energy: -27.687 flat angles C4'-P-C4' energy: -33.049 flat angles P-C4'-P energy: -24.231 tors. eta vs tors. theta energy: -48.729 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -569.312209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.312209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.683583 (E_RNA) where: Base-Base interactions energy: -427.677 where: short stacking energy: -159.946 Base-Backbone interact. energy: -0.014 local terms energy: -141.992485 where: bonds (distance) C4'-P energy: -21.563 bonds (distance) P-C4' energy: -27.725 flat angles C4'-P-C4' energy: -29.473 flat angles P-C4'-P energy: -14.287 tors. eta vs tors. theta energy: -48.945 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: 5, replica: 3 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -576.245121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.245121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.589034 (E_RNA) where: Base-Base interactions energy: -419.041 where: short stacking energy: -159.316 Base-Backbone interact. energy: -0.001 local terms energy: -157.547411 where: bonds (distance) C4'-P energy: -28.098 bonds (distance) P-C4' energy: -23.942 flat angles C4'-P-C4' energy: -29.827 flat angles P-C4'-P energy: -23.760 tors. eta vs tors. theta energy: -51.921 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -572.272460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.272460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.445260 (E_RNA) where: Base-Base interactions energy: -424.196 where: short stacking energy: -158.219 Base-Backbone interact. energy: -0.007 local terms energy: -148.287319 where: bonds (distance) C4'-P energy: -23.153 bonds (distance) P-C4' energy: -27.017 flat angles C4'-P-C4' energy: -27.296 flat angles P-C4'-P energy: -21.020 tors. eta vs tors. theta energy: -49.801 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.046 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -557.739508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.739508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.106807 (E_RNA) where: Base-Base interactions energy: -414.650 where: short stacking energy: -156.941 Base-Backbone interact. energy: -0.163 local terms energy: -143.293512 where: bonds (distance) C4'-P energy: -16.920 bonds (distance) P-C4' energy: -27.360 flat angles C4'-P-C4' energy: -29.367 flat angles P-C4'-P energy: -22.881 tors. eta vs tors. theta energy: -46.765 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: 2 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -539.972670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.972670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.417630 (E_RNA) where: Base-Base interactions energy: -389.842 where: short stacking energy: -147.691 Base-Backbone interact. energy: -0.002 local terms energy: -150.626900 where: bonds (distance) C4'-P energy: -25.345 bonds (distance) P-C4' energy: -27.017 flat angles C4'-P-C4' energy: -25.148 flat angles P-C4'-P energy: -25.307 tors. eta vs tors. theta energy: -47.810 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.054 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -521.404538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.404538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.017218 (E_RNA) where: Base-Base interactions energy: -384.863 where: short stacking energy: -147.808 Base-Backbone interact. energy: -0.182 local terms energy: -136.971991 where: bonds (distance) C4'-P energy: -22.501 bonds (distance) P-C4' energy: -19.354 flat angles C4'-P-C4' energy: -29.635 flat angles P-C4'-P energy: -16.164 tors. eta vs tors. theta energy: -49.317 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -485.514596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.514596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.168177 (E_RNA) where: Base-Base interactions energy: -370.931 where: short stacking energy: -143.604 Base-Backbone interact. energy: 2.918 local terms energy: -119.154939 where: bonds (distance) C4'-P energy: -19.267 bonds (distance) P-C4' energy: -22.775 flat angles C4'-P-C4' energy: -27.699 flat angles P-C4'-P energy: -10.854 tors. eta vs tors. theta energy: -38.560 Dist. restrs. and SS energy: 1.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -591.519542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.519542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.786131 (E_RNA) where: Base-Base interactions energy: -427.684 where: short stacking energy: -164.116 Base-Backbone interact. energy: -0.001 local terms energy: -164.101390 where: bonds (distance) C4'-P energy: -27.452 bonds (distance) P-C4' energy: -28.672 flat angles C4'-P-C4' energy: -33.657 flat angles P-C4'-P energy: -24.552 tors. eta vs tors. theta energy: -49.769 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -590.767997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.767997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.816587 (E_RNA) where: Base-Base interactions energy: -430.477 where: short stacking energy: -165.695 Base-Backbone interact. energy: -0.001 local terms energy: -160.339118 where: bonds (distance) C4'-P energy: -24.487 bonds (distance) P-C4' energy: -29.280 flat angles C4'-P-C4' energy: -34.138 flat angles P-C4'-P energy: -22.818 tors. eta vs tors. theta energy: -49.615 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -582.108138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.108138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.439183 (E_RNA) where: Base-Base interactions energy: -424.633 where: short stacking energy: -161.662 Base-Backbone interact. energy: -0.238 local terms energy: -157.567721 where: bonds (distance) C4'-P energy: -28.893 bonds (distance) P-C4' energy: -24.368 flat angles C4'-P-C4' energy: -33.178 flat angles P-C4'-P energy: -22.193 tors. eta vs tors. theta energy: -48.936 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -575.455737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.455737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.824801 (E_RNA) where: Base-Base interactions energy: -422.861 where: short stacking energy: -164.393 Base-Backbone interact. energy: -0.001 local terms energy: -152.962837 where: bonds (distance) C4'-P energy: -20.765 bonds (distance) P-C4' energy: -26.565 flat angles C4'-P-C4' energy: -31.278 flat angles P-C4'-P energy: -24.138 tors. eta vs tors. theta energy: -50.217 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -568.561515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.561515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.071572 (E_RNA) where: Base-Base interactions energy: -414.286 where: short stacking energy: -158.081 Base-Backbone interact. energy: -0.014 local terms energy: -154.771210 where: bonds (distance) C4'-P energy: -21.007 bonds (distance) P-C4' energy: -28.240 flat angles C4'-P-C4' energy: -30.238 flat angles P-C4'-P energy: -25.411 tors. eta vs tors. theta energy: -49.876 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -572.190210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.190210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.266989 (E_RNA) where: Base-Base interactions energy: -415.646 where: short stacking energy: -159.224 Base-Backbone interact. energy: -0.000 local terms energy: -156.620622 where: bonds (distance) C4'-P energy: -28.951 bonds (distance) P-C4' energy: -24.265 flat angles C4'-P-C4' energy: -29.996 flat angles P-C4'-P energy: -22.879 tors. eta vs tors. theta energy: -50.530 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -557.250817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.250817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.594256 (E_RNA) where: Base-Base interactions energy: -410.902 where: short stacking energy: -158.717 Base-Backbone interact. energy: -0.013 local terms energy: -146.679068 where: bonds (distance) C4'-P energy: -14.062 bonds (distance) P-C4' energy: -27.497 flat angles C4'-P-C4' energy: -31.489 flat angles P-C4'-P energy: -25.709 tors. eta vs tors. theta energy: -47.923 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -552.260053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.260053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.840643 (E_RNA) where: Base-Base interactions energy: -410.987 where: short stacking energy: -159.952 Base-Backbone interact. energy: -0.003 local terms energy: -144.982575 where: bonds (distance) C4'-P energy: -21.069 bonds (distance) P-C4' energy: -31.401 flat angles C4'-P-C4' energy: -27.707 flat angles P-C4'-P energy: -18.377 tors. eta vs tors. theta energy: -46.429 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.132 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -529.397026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.397026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.662234 (E_RNA) where: Base-Base interactions energy: -390.981 where: short stacking energy: -146.066 Base-Backbone interact. energy: -0.005 local terms energy: -138.676883 where: bonds (distance) C4'-P energy: -24.991 bonds (distance) P-C4' energy: -25.867 flat angles C4'-P-C4' energy: -29.543 flat angles P-C4'-P energy: -11.835 tors. eta vs tors. theta energy: -46.441 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -486.471373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.471373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.059928 (E_RNA) where: Base-Base interactions energy: -372.129 where: short stacking energy: -131.566 Base-Backbone interact. energy: 2.445 local terms energy: -119.376002 where: bonds (distance) C4'-P energy: -13.654 bonds (distance) P-C4' energy: -23.017 flat angles C4'-P-C4' energy: -23.378 flat angles P-C4'-P energy: -16.397 tors. eta vs tors. theta energy: -42.931 Dist. restrs. and SS energy: 2.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -592.274446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.274446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.422186 (E_RNA) where: Base-Base interactions energy: -430.736 where: short stacking energy: -163.863 Base-Backbone interact. energy: -0.001 local terms energy: -162.388485 where: bonds (distance) C4'-P energy: -31.879 bonds (distance) P-C4' energy: -23.480 flat angles C4'-P-C4' energy: -34.896 flat angles P-C4'-P energy: -22.526 tors. eta vs tors. theta energy: -49.608 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.703 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -592.701087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.701087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.213847 (E_RNA) where: Base-Base interactions energy: -433.599 where: short stacking energy: -161.799 Base-Backbone interact. energy: -0.001 local terms energy: -159.613749 where: bonds (distance) C4'-P energy: -21.214 bonds (distance) P-C4' energy: -31.191 flat angles C4'-P-C4' energy: -30.918 flat angles P-C4'-P energy: -26.949 tors. eta vs tors. theta energy: -49.340 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -590.833889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.833889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.978554 (E_RNA) where: Base-Base interactions energy: -430.966 where: short stacking energy: -162.763 Base-Backbone interact. energy: -0.001 local terms energy: -160.011923 where: bonds (distance) C4'-P energy: -24.181 bonds (distance) P-C4' energy: -31.184 flat angles C4'-P-C4' energy: -34.303 flat angles P-C4'-P energy: -20.191 tors. eta vs tors. theta energy: -50.152 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -579.768014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.768014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.944206 (E_RNA) where: Base-Base interactions energy: -423.688 where: short stacking energy: -166.555 Base-Backbone interact. energy: -0.001 local terms energy: -156.796078 where: bonds (distance) C4'-P energy: -20.750 bonds (distance) P-C4' energy: -26.049 flat angles C4'-P-C4' energy: -30.905 flat angles P-C4'-P energy: -27.874 tors. eta vs tors. theta energy: -51.218 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.541 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -569.191177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.191177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.285057 (E_RNA) where: Base-Base interactions energy: -410.406 where: short stacking energy: -160.975 Base-Backbone interact. energy: -0.085 local terms energy: -159.793692 where: bonds (distance) C4'-P energy: -30.018 bonds (distance) P-C4' energy: -26.945 flat angles C4'-P-C4' energy: -33.629 flat angles P-C4'-P energy: -20.170 tors. eta vs tors. theta energy: -49.032 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: 6, replica: 3 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -573.861784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.861784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.151424 (E_RNA) where: Base-Base interactions energy: -417.624 where: short stacking energy: -157.699 Base-Backbone interact. energy: -0.006 local terms energy: -156.521734 where: bonds (distance) C4'-P energy: -21.267 bonds (distance) P-C4' energy: -27.761 flat angles C4'-P-C4' energy: -31.924 flat angles P-C4'-P energy: -23.494 tors. eta vs tors. theta energy: -52.076 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -560.516354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.516354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.080483 (E_RNA) where: Base-Base interactions energy: -410.792 where: short stacking energy: -158.621 Base-Backbone interact. energy: -0.001 local terms energy: -150.287802 where: bonds (distance) C4'-P energy: -25.221 bonds (distance) P-C4' energy: -26.868 flat angles C4'-P-C4' energy: -26.459 flat angles P-C4'-P energy: -22.932 tors. eta vs tors. theta energy: -48.808 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: 10 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -529.866194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.866194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.119526 (E_RNA) where: Base-Base interactions energy: -392.087 where: short stacking energy: -141.533 Base-Backbone interact. energy: -0.183 local terms energy: -137.849853 where: bonds (distance) C4'-P energy: -20.521 bonds (distance) P-C4' energy: -22.448 flat angles C4'-P-C4' energy: -24.881 flat angles P-C4'-P energy: -22.335 tors. eta vs tors. theta energy: -47.665 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -537.666590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.666590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.341227 (E_RNA) where: Base-Base interactions energy: -393.159 where: short stacking energy: -149.578 Base-Backbone interact. energy: -0.080 local terms energy: -146.738195 where: bonds (distance) C4'-P energy: -28.918 bonds (distance) P-C4' energy: -21.450 flat angles C4'-P-C4' energy: -25.535 flat angles P-C4'-P energy: -21.205 tors. eta vs tors. theta energy: -49.631 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.636 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -498.916028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.916028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.721325 (E_RNA) where: Base-Base interactions energy: -370.863 where: short stacking energy: -135.219 Base-Backbone interact. energy: -1.492 local terms energy: -127.365853 where: bonds (distance) C4'-P energy: -15.335 bonds (distance) P-C4' energy: -25.183 flat angles C4'-P-C4' energy: -27.729 flat angles P-C4'-P energy: -18.828 tors. eta vs tors. theta energy: -40.292 Dist. restrs. and SS energy: 0.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -597.377457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.377457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.547224 (E_RNA) where: Base-Base interactions energy: -427.778 where: short stacking energy: -161.628 Base-Backbone interact. energy: -0.000 local terms energy: -169.768423 where: bonds (distance) C4'-P energy: -27.920 bonds (distance) P-C4' energy: -33.634 flat angles C4'-P-C4' energy: -31.810 flat angles P-C4'-P energy: -26.759 tors. eta vs tors. theta energy: -49.647 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: 2, replica: 9 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -603.252482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.252482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.372603 (E_RNA) where: Base-Base interactions energy: -438.130 where: short stacking energy: -170.624 Base-Backbone interact. energy: -0.001 local terms energy: -165.241632 where: bonds (distance) C4'-P energy: -23.601 bonds (distance) P-C4' energy: -30.866 flat angles C4'-P-C4' energy: -33.371 flat angles P-C4'-P energy: -26.437 tors. eta vs tors. theta energy: -50.967 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -580.273506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.273506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.452718 (E_RNA) where: Base-Base interactions energy: -417.621 where: short stacking energy: -157.698 Base-Backbone interact. energy: -0.028 local terms energy: -162.803723 where: bonds (distance) C4'-P energy: -28.853 bonds (distance) P-C4' energy: -26.147 flat angles C4'-P-C4' energy: -31.925 flat angles P-C4'-P energy: -23.653 tors. eta vs tors. theta energy: -52.225 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: 4, replica: 4 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -581.571359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.571359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.961800 (E_RNA) where: Base-Base interactions energy: -423.905 where: short stacking energy: -165.661 Base-Backbone interact. energy: -0.002 local terms energy: -158.055068 where: bonds (distance) C4'-P energy: -25.447 bonds (distance) P-C4' energy: -30.739 flat angles C4'-P-C4' energy: -33.054 flat angles P-C4'-P energy: -19.260 tors. eta vs tors. theta energy: -49.555 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -572.286011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.286011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.568659 (E_RNA) where: Base-Base interactions energy: -413.431 where: short stacking energy: -157.545 Base-Backbone interact. energy: -0.003 local terms energy: -159.134768 where: bonds (distance) C4'-P energy: -22.964 bonds (distance) P-C4' energy: -28.483 flat angles C4'-P-C4' energy: -35.067 flat angles P-C4'-P energy: -23.491 tors. eta vs tors. theta energy: -49.130 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: 6, replica: 8 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -565.775052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.775052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.163026 (E_RNA) where: Base-Base interactions energy: -420.605 where: short stacking energy: -161.284 Base-Backbone interact. energy: -0.001 local terms energy: -146.265134 where: bonds (distance) C4'-P energy: -23.774 bonds (distance) P-C4' energy: -25.363 flat angles C4'-P-C4' energy: -32.107 flat angles P-C4'-P energy: -19.089 tors. eta vs tors. theta energy: -45.932 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.708 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -559.699325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.699325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.140177 (E_RNA) where: Base-Base interactions energy: -416.827 where: short stacking energy: -159.535 Base-Backbone interact. energy: -0.003 local terms energy: -143.310659 where: bonds (distance) C4'-P energy: -20.224 bonds (distance) P-C4' energy: -22.091 flat angles C4'-P-C4' energy: -29.376 flat angles P-C4'-P energy: -23.706 tors. eta vs tors. theta energy: -47.915 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -533.929650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.929650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.232842 (E_RNA) where: Base-Base interactions energy: -397.870 where: short stacking energy: -144.434 Base-Backbone interact. energy: -0.003 local terms energy: -136.359341 where: bonds (distance) C4'-P energy: -20.236 bonds (distance) P-C4' energy: -20.877 flat angles C4'-P-C4' energy: -30.097 flat angles P-C4'-P energy: -18.916 tors. eta vs tors. theta energy: -46.234 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: 2 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -550.097434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.097434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.393939 (E_RNA) where: Base-Base interactions energy: -403.545 where: short stacking energy: -145.627 Base-Backbone interact. energy: -0.005 local terms energy: -146.843509 where: bonds (distance) C4'-P energy: -29.025 bonds (distance) P-C4' energy: -26.870 flat angles C4'-P-C4' energy: -26.817 flat angles P-C4'-P energy: -15.812 tors. eta vs tors. theta energy: -48.319 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -506.182316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.182316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.868150 (E_RNA) where: Base-Base interactions energy: -373.923 where: short stacking energy: -135.724 Base-Backbone interact. energy: 6.083 local terms energy: -139.027526 where: bonds (distance) C4'-P energy: -24.694 bonds (distance) P-C4' energy: -21.918 flat angles C4'-P-C4' energy: -28.919 flat angles P-C4'-P energy: -23.791 tors. eta vs tors. theta energy: -39.705 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -596.097529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.097529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.359484 (E_RNA) where: Base-Base interactions energy: -431.149 where: short stacking energy: -161.067 Base-Backbone interact. energy: -0.031 local terms energy: -165.189408 where: bonds (distance) C4'-P energy: -27.365 bonds (distance) P-C4' energy: -24.866 flat angles C4'-P-C4' energy: -34.050 flat angles P-C4'-P energy: -27.833 tors. eta vs tors. theta energy: -51.075 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.010 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -588.377213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.377213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.538870 (E_RNA) where: Base-Base interactions energy: -431.744 where: short stacking energy: -167.438 Base-Backbone interact. energy: -0.249 local terms energy: -156.546114 where: bonds (distance) C4'-P energy: -21.424 bonds (distance) P-C4' energy: -27.684 flat angles C4'-P-C4' energy: -30.796 flat angles P-C4'-P energy: -25.784 tors. eta vs tors. theta energy: -50.858 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -590.053408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.053408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.526501 (E_RNA) where: Base-Base interactions energy: -420.110 where: short stacking energy: -163.306 Base-Backbone interact. energy: -0.487 local terms energy: -169.929916 where: bonds (distance) C4'-P energy: -31.864 bonds (distance) P-C4' energy: -33.218 flat angles C4'-P-C4' energy: -33.273 flat angles P-C4'-P energy: -20.588 tors. eta vs tors. theta energy: -50.987 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -584.110116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.110116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.065346 (E_RNA) where: Base-Base interactions energy: -423.772 where: short stacking energy: -168.106 Base-Backbone interact. energy: -0.000 local terms energy: -162.135949 where: bonds (distance) C4'-P energy: -30.860 bonds (distance) P-C4' energy: -27.882 flat angles C4'-P-C4' energy: -32.256 flat angles P-C4'-P energy: -21.990 tors. eta vs tors. theta energy: -49.149 Dist. restrs. and SS energy: 0.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.843 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -583.608244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.608244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.804561 (E_RNA) where: Base-Base interactions energy: -432.565 where: short stacking energy: -162.753 Base-Backbone interact. energy: -0.001 local terms energy: -151.238908 where: bonds (distance) C4'-P energy: -24.396 bonds (distance) P-C4' energy: -21.083 flat angles C4'-P-C4' energy: -30.347 flat angles P-C4'-P energy: -24.263 tors. eta vs tors. theta energy: -51.149 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -562.245977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.245977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.558185 (E_RNA) where: Base-Base interactions energy: -415.387 where: short stacking energy: -158.845 Base-Backbone interact. energy: -0.001 local terms energy: -147.169555 where: bonds (distance) C4'-P energy: -16.406 bonds (distance) P-C4' energy: -26.151 flat angles C4'-P-C4' energy: -31.167 flat angles P-C4'-P energy: -25.187 tors. eta vs tors. theta energy: -48.259 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -542.909255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.909255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.437942 (E_RNA) where: Base-Base interactions energy: -408.457 where: short stacking energy: -151.649 Base-Backbone interact. energy: -0.241 local terms energy: -134.739732 where: bonds (distance) C4'-P energy: -20.846 bonds (distance) P-C4' energy: -21.523 flat angles C4'-P-C4' energy: -27.549 flat angles P-C4'-P energy: -15.641 tors. eta vs tors. theta energy: -49.180 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: 8, replica: 2 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -556.130962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.130962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.478409 (E_RNA) where: Base-Base interactions energy: -404.012 where: short stacking energy: -152.966 Base-Backbone interact. energy: -0.004 local terms energy: -152.960010 where: bonds (distance) C4'-P energy: -26.189 bonds (distance) P-C4' energy: -26.478 flat angles C4'-P-C4' energy: -28.352 flat angles P-C4'-P energy: -22.702 tors. eta vs tors. theta energy: -49.238 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.498 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -524.372219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.372219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.605140 (E_RNA) where: Base-Base interactions energy: -392.787 where: short stacking energy: -141.719 Base-Backbone interact. energy: -0.077 local terms energy: -131.741749 where: bonds (distance) C4'-P energy: -21.693 bonds (distance) P-C4' energy: -21.819 flat angles C4'-P-C4' energy: -27.603 flat angles P-C4'-P energy: -11.951 tors. eta vs tors. theta energy: -48.676 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -478.056354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.056354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.367066 (E_RNA) where: Base-Base interactions energy: -363.126 where: short stacking energy: -132.901 Base-Backbone interact. energy: -0.084 local terms energy: -116.157045 where: bonds (distance) C4'-P energy: -14.784 bonds (distance) P-C4' energy: -24.711 flat angles C4'-P-C4' energy: -29.218 flat angles P-C4'-P energy: -11.782 tors. eta vs tors. theta energy: -35.662 Dist. restrs. and SS energy: 1.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -604.463568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.463568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.584962 (E_RNA) where: Base-Base interactions energy: -434.928 where: short stacking energy: -163.555 Base-Backbone interact. energy: -0.041 local terms energy: -169.615468 where: bonds (distance) C4'-P energy: -27.390 bonds (distance) P-C4' energy: -28.735 flat angles C4'-P-C4' energy: -32.036 flat angles P-C4'-P energy: -29.176 tors. eta vs tors. theta energy: -52.278 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -592.209860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.209860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.336335 (E_RNA) where: Base-Base interactions energy: -430.842 where: short stacking energy: -163.353 Base-Backbone interact. energy: -0.001 local terms energy: -161.493424 where: bonds (distance) C4'-P energy: -22.894 bonds (distance) P-C4' energy: -29.494 flat angles C4'-P-C4' energy: -33.835 flat angles P-C4'-P energy: -25.304 tors. eta vs tors. theta energy: -49.967 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -581.316796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.316796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.603752 (E_RNA) where: Base-Base interactions energy: -418.153 where: short stacking energy: -159.252 Base-Backbone interact. energy: -0.001 local terms energy: -163.848230 where: bonds (distance) C4'-P energy: -22.636 bonds (distance) P-C4' energy: -35.648 flat angles C4'-P-C4' energy: -30.955 flat angles P-C4'-P energy: -22.701 tors. eta vs tors. theta energy: -51.908 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.399 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -584.834038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.834038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.946614 (E_RNA) where: Base-Base interactions energy: -435.421 where: short stacking energy: -163.159 Base-Backbone interact. energy: -0.043 local terms energy: -149.482483 where: bonds (distance) C4'-P energy: -27.970 bonds (distance) P-C4' energy: -23.395 flat angles C4'-P-C4' energy: -31.006 flat angles P-C4'-P energy: -18.436 tors. eta vs tors. theta energy: -48.675 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -566.834446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.834446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.611545 (E_RNA) where: Base-Base interactions energy: -402.579 where: short stacking energy: -150.825 Base-Backbone interact. energy: -0.041 local terms energy: -164.990754 where: bonds (distance) C4'-P energy: -25.549 bonds (distance) P-C4' energy: -30.089 flat angles C4'-P-C4' energy: -35.593 flat angles P-C4'-P energy: -24.003 tors. eta vs tors. theta energy: -49.755 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: 6, replica: 4 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -564.464760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.464760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.168346 (E_RNA) where: Base-Base interactions energy: -416.790 where: short stacking energy: -159.467 Base-Backbone interact. energy: -0.001 local terms energy: -148.377072 where: bonds (distance) C4'-P energy: -16.919 bonds (distance) P-C4' energy: -29.149 flat angles C4'-P-C4' energy: -29.384 flat angles P-C4'-P energy: -22.622 tors. eta vs tors. theta energy: -50.302 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -557.403346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.403346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.747062 (E_RNA) where: Base-Base interactions energy: -410.295 where: short stacking energy: -158.227 Base-Backbone interact. energy: -0.048 local terms energy: -147.404579 where: bonds (distance) C4'-P energy: -24.448 bonds (distance) P-C4' energy: -27.253 flat angles C4'-P-C4' energy: -29.701 flat angles P-C4'-P energy: -16.400 tors. eta vs tors. theta energy: -49.602 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -536.121567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.121567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.674967 (E_RNA) where: Base-Base interactions energy: -403.775 where: short stacking energy: -152.787 Base-Backbone interact. energy: -0.011 local terms energy: -135.637179 where: bonds (distance) C4'-P energy: -25.169 bonds (distance) P-C4' energy: -19.984 flat angles C4'-P-C4' energy: -19.765 flat angles P-C4'-P energy: -23.832 tors. eta vs tors. theta energy: -46.886 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.748 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -538.870348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.870348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.716967 (E_RNA) where: Base-Base interactions energy: -405.009 where: short stacking energy: -150.682 Base-Backbone interact. energy: -0.006 local terms energy: -134.701705 where: bonds (distance) C4'-P energy: -16.710 bonds (distance) P-C4' energy: -20.896 flat angles C4'-P-C4' energy: -25.139 flat angles P-C4'-P energy: -23.399 tors. eta vs tors. theta energy: -48.559 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: 10, replica: 6 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -483.279910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.279910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.186432 (E_RNA) where: Base-Base interactions energy: -354.761 where: short stacking energy: -122.798 Base-Backbone interact. energy: -0.044 local terms energy: -130.381428 where: bonds (distance) C4'-P energy: -25.199 bonds (distance) P-C4' energy: -24.660 flat angles C4'-P-C4' energy: -25.593 flat angles P-C4'-P energy: -17.352 tors. eta vs tors. theta energy: -37.578 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: 1, replica: 5 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -596.854874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.854874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.953104 (E_RNA) where: Base-Base interactions energy: -436.247 where: short stacking energy: -170.184 Base-Backbone interact. energy: -0.001 local terms energy: -160.705134 where: bonds (distance) C4'-P energy: -20.782 bonds (distance) P-C4' energy: -32.731 flat angles C4'-P-C4' energy: -32.722 flat angles P-C4'-P energy: -23.829 tors. eta vs tors. theta energy: -50.641 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -593.598747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.598747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.696017 (E_RNA) where: Base-Base interactions energy: -436.505 where: short stacking energy: -169.235 Base-Backbone interact. energy: -0.001 local terms energy: -157.190199 where: bonds (distance) C4'-P energy: -28.413 bonds (distance) P-C4' energy: -22.384 flat angles C4'-P-C4' energy: -30.184 flat angles P-C4'-P energy: -25.763 tors. eta vs tors. theta energy: -50.446 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -583.595545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.595545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.218330 (E_RNA) where: Base-Base interactions energy: -419.365 where: short stacking energy: -160.474 Base-Backbone interact. energy: -0.001 local terms energy: -164.852384 where: bonds (distance) C4'-P energy: -30.125 bonds (distance) P-C4' energy: -32.282 flat angles C4'-P-C4' energy: -26.754 flat angles P-C4'-P energy: -25.492 tors. eta vs tors. theta energy: -50.198 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: 4, replica: 1 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -581.166999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.166999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.521903 (E_RNA) where: Base-Base interactions energy: -422.267 where: short stacking energy: -157.861 Base-Backbone interact. energy: -0.002 local terms energy: -159.252865 where: bonds (distance) C4'-P energy: -28.750 bonds (distance) P-C4' energy: -21.563 flat angles C4'-P-C4' energy: -33.943 flat angles P-C4'-P energy: -24.546 tors. eta vs tors. theta energy: -50.451 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -574.896477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.896477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.483460 (E_RNA) where: Base-Base interactions energy: -417.655 where: short stacking energy: -158.706 Base-Backbone interact. energy: -0.001 local terms energy: -157.826875 where: bonds (distance) C4'-P energy: -24.974 bonds (distance) P-C4' energy: -28.072 flat angles C4'-P-C4' energy: -32.708 flat angles P-C4'-P energy: -23.075 tors. eta vs tors. theta energy: -48.998 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: 6, replica: 4 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -565.289459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.289459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.768641 (E_RNA) where: Base-Base interactions energy: -412.569 where: short stacking energy: -155.454 Base-Backbone interact. energy: -0.000 local terms energy: -153.199055 where: bonds (distance) C4'-P energy: -25.155 bonds (distance) P-C4' energy: -18.824 flat angles C4'-P-C4' energy: -32.210 flat angles P-C4'-P energy: -28.729 tors. eta vs tors. theta energy: -48.281 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -559.428114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.428114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.493400 (E_RNA) where: Base-Base interactions energy: -409.469 where: short stacking energy: -159.728 Base-Backbone interact. energy: -0.164 local terms energy: -151.077336 where: bonds (distance) C4'-P energy: -28.292 bonds (distance) P-C4' energy: -22.062 flat angles C4'-P-C4' energy: -28.922 flat angles P-C4'-P energy: -22.737 tors. eta vs tors. theta energy: -49.064 Dist. restrs. and SS energy: 1.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.217 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -539.147084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.147084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.768762 (E_RNA) where: Base-Base interactions energy: -401.051 where: short stacking energy: -151.171 Base-Backbone interact. energy: -0.010 local terms energy: -138.708530 where: bonds (distance) C4'-P energy: -22.127 bonds (distance) P-C4' energy: -23.173 flat angles C4'-P-C4' energy: -23.228 flat angles P-C4'-P energy: -21.707 tors. eta vs tors. theta energy: -48.473 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -553.482999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.482999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.030201 (E_RNA) where: Base-Base interactions energy: -407.247 where: short stacking energy: -153.265 Base-Backbone interact. energy: -0.006 local terms energy: -146.777402 where: bonds (distance) C4'-P energy: -24.346 bonds (distance) P-C4' energy: -27.827 flat angles C4'-P-C4' energy: -28.897 flat angles P-C4'-P energy: -15.140 tors. eta vs tors. theta energy: -50.568 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -485.601536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.601536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.724291 (E_RNA) where: Base-Base interactions energy: -368.434 where: short stacking energy: -130.816 Base-Backbone interact. energy: -1.145 local terms energy: -119.145423 where: bonds (distance) C4'-P energy: -16.642 bonds (distance) P-C4' energy: -19.457 flat angles C4'-P-C4' energy: -26.953 flat angles P-C4'-P energy: -17.648 tors. eta vs tors. theta energy: -38.446 Dist. restrs. and SS energy: 3.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -596.428063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.428063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.142970 (E_RNA) where: Base-Base interactions energy: -433.337 where: short stacking energy: -170.729 Base-Backbone interact. energy: -0.001 local terms energy: -163.805303 where: bonds (distance) C4'-P energy: -22.918 bonds (distance) P-C4' energy: -31.630 flat angles C4'-P-C4' energy: -35.210 flat angles P-C4'-P energy: -24.308 tors. eta vs tors. theta energy: -49.740 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -588.865908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.865908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.348962 (E_RNA) where: Base-Base interactions energy: -425.424 where: short stacking energy: -160.969 Base-Backbone interact. energy: -0.047 local terms energy: -163.878106 where: bonds (distance) C4'-P energy: -30.519 bonds (distance) P-C4' energy: -26.257 flat angles C4'-P-C4' energy: -30.668 flat angles P-C4'-P energy: -26.350 tors. eta vs tors. theta energy: -50.083 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -577.747745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.747745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.019884 (E_RNA) where: Base-Base interactions energy: -427.649 where: short stacking energy: -162.800 Base-Backbone interact. energy: -0.002 local terms energy: -150.369202 where: bonds (distance) C4'-P energy: -23.087 bonds (distance) P-C4' energy: -21.895 flat angles C4'-P-C4' energy: -32.013 flat angles P-C4'-P energy: -21.436 tors. eta vs tors. theta energy: -51.938 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: 4, replica: 1 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -581.287504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.287504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.529066 (E_RNA) where: Base-Base interactions energy: -417.577 where: short stacking energy: -163.819 Base-Backbone interact. energy: -0.001 local terms energy: -163.951734 where: bonds (distance) C4'-P energy: -27.294 bonds (distance) P-C4' energy: -26.229 flat angles C4'-P-C4' energy: -34.707 flat angles P-C4'-P energy: -24.903 tors. eta vs tors. theta energy: -50.819 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -562.574860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.574860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.762957 (E_RNA) where: Base-Base interactions energy: -408.828 where: short stacking energy: -153.391 Base-Backbone interact. energy: -0.279 local terms energy: -153.655566 where: bonds (distance) C4'-P energy: -18.751 bonds (distance) P-C4' energy: -31.220 flat angles C4'-P-C4' energy: -31.418 flat angles P-C4'-P energy: -21.174 tors. eta vs tors. theta energy: -51.093 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -568.202654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.202654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.303896 (E_RNA) where: Base-Base interactions energy: -428.435 where: short stacking energy: -161.877 Base-Backbone interact. energy: 3.476 local terms energy: -143.345396 where: bonds (distance) C4'-P energy: -16.881 bonds (distance) P-C4' energy: -21.974 flat angles C4'-P-C4' energy: -34.047 flat angles P-C4'-P energy: -19.244 tors. eta vs tors. theta energy: -51.199 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -546.695918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.695918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.090722 (E_RNA) where: Base-Base interactions energy: -397.838 where: short stacking energy: -146.894 Base-Backbone interact. energy: -0.001 local terms energy: -149.251887 where: bonds (distance) C4'-P energy: -25.224 bonds (distance) P-C4' energy: -26.291 flat angles C4'-P-C4' energy: -32.678 flat angles P-C4'-P energy: -19.980 tors. eta vs tors. theta energy: -45.079 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: 2 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -545.103801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.103801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.721028 (E_RNA) where: Base-Base interactions energy: -398.288 where: short stacking energy: -154.890 Base-Backbone interact. energy: -0.016 local terms energy: -147.417188 where: bonds (distance) C4'-P energy: -24.180 bonds (distance) P-C4' energy: -26.728 flat angles C4'-P-C4' energy: -31.947 flat angles P-C4'-P energy: -15.544 tors. eta vs tors. theta energy: -49.019 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -548.298582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.298582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.574835 (E_RNA) where: Base-Base interactions energy: -406.111 where: short stacking energy: -157.592 Base-Backbone interact. energy: -0.211 local terms energy: -142.252564 where: bonds (distance) C4'-P energy: -20.754 bonds (distance) P-C4' energy: -19.361 flat angles C4'-P-C4' energy: -31.886 flat angles P-C4'-P energy: -21.584 tors. eta vs tors. theta energy: -48.668 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: 326 Temperature: 1.350000 Total energy: -508.154069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.154069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.298297 (E_RNA) where: Base-Base interactions energy: -370.004 where: short stacking energy: -136.071 Base-Backbone interact. energy: 0.846 local terms energy: -140.140664 where: bonds (distance) C4'-P energy: -26.406 bonds (distance) P-C4' energy: -26.982 flat angles C4'-P-C4' energy: -25.700 flat angles P-C4'-P energy: -21.119 tors. eta vs tors. theta energy: -39.934 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: 1, replica: 3 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -602.145245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.145245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.336199 (E_RNA) where: Base-Base interactions energy: -441.038 where: short stacking energy: -172.696 Base-Backbone interact. energy: -0.124 local terms energy: -161.173695 where: bonds (distance) C4'-P energy: -23.188 bonds (distance) P-C4' energy: -25.754 flat angles C4'-P-C4' energy: -33.872 flat angles P-C4'-P energy: -28.515 tors. eta vs tors. theta energy: -49.844 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -594.879048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.879048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.040816 (E_RNA) where: Base-Base interactions energy: -429.255 where: short stacking energy: -164.035 Base-Backbone interact. energy: -0.001 local terms energy: -165.785398 where: bonds (distance) C4'-P energy: -26.972 bonds (distance) P-C4' energy: -32.806 flat angles C4'-P-C4' energy: -30.880 flat angles P-C4'-P energy: -25.041 tors. eta vs tors. theta energy: -50.086 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -588.789322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.789322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.941981 (E_RNA) where: Base-Base interactions energy: -435.709 where: short stacking energy: -163.209 Base-Backbone interact. energy: -0.126 local terms energy: -155.152036 where: bonds (distance) C4'-P energy: -30.072 bonds (distance) P-C4' energy: -20.225 flat angles C4'-P-C4' energy: -33.737 flat angles P-C4'-P energy: -21.307 tors. eta vs tors. theta energy: -49.811 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.044 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -578.290379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.290379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.412770 (E_RNA) where: Base-Base interactions energy: -416.461 where: short stacking energy: -159.164 Base-Backbone interact. energy: -0.001 local terms energy: -161.950611 where: bonds (distance) C4'-P energy: -25.911 bonds (distance) P-C4' energy: -27.428 flat angles C4'-P-C4' energy: -32.667 flat angles P-C4'-P energy: -27.133 tors. eta vs tors. theta energy: -48.812 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -587.211177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.211177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.382661 (E_RNA) where: Base-Base interactions energy: -429.487 where: short stacking energy: -161.010 Base-Backbone interact. energy: -0.001 local terms energy: -157.895400 where: bonds (distance) C4'-P energy: -24.342 bonds (distance) P-C4' energy: -29.967 flat angles C4'-P-C4' energy: -31.541 flat angles P-C4'-P energy: -22.462 tors. eta vs tors. theta energy: -49.584 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -564.241292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.241292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.435482 (E_RNA) where: Base-Base interactions energy: -410.934 where: short stacking energy: -159.592 Base-Backbone interact. energy: -0.010 local terms energy: -154.627896 where: bonds (distance) C4'-P energy: -27.241 bonds (distance) P-C4' energy: -24.413 flat angles C4'-P-C4' energy: -29.071 flat angles P-C4'-P energy: -23.037 tors. eta vs tors. theta energy: -50.866 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.137 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -559.341791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.341791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.692357 (E_RNA) where: Base-Base interactions energy: -404.439 where: short stacking energy: -154.009 Base-Backbone interact. energy: -0.053 local terms energy: -155.199687 where: bonds (distance) C4'-P energy: -24.487 bonds (distance) P-C4' energy: -27.040 flat angles C4'-P-C4' energy: -31.530 flat angles P-C4'-P energy: -21.975 tors. eta vs tors. theta energy: -50.168 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -556.136984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.136984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.747026 (E_RNA) where: Base-Base interactions energy: -401.807 where: short stacking energy: -150.198 Base-Backbone interact. energy: -0.231 local terms energy: -154.709013 where: bonds (distance) C4'-P energy: -24.242 bonds (distance) P-C4' energy: -27.898 flat angles C4'-P-C4' energy: -33.954 flat angles P-C4'-P energy: -18.595 tors. eta vs tors. theta energy: -50.019 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -549.638536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.638536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.446538 (E_RNA) where: Base-Base interactions energy: -403.742 where: short stacking energy: -152.739 Base-Backbone interact. energy: -0.002 local terms energy: -146.702712 where: bonds (distance) C4'-P energy: -23.170 bonds (distance) P-C4' energy: -27.038 flat angles C4'-P-C4' energy: -26.421 flat angles P-C4'-P energy: -21.704 tors. eta vs tors. theta energy: -48.369 Dist. restrs. and SS energy: 0.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -492.299013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.299013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.047555 (E_RNA) where: Base-Base interactions energy: -370.206 where: short stacking energy: -127.251 Base-Backbone interact. energy: 4.578 local terms energy: -127.420367 where: bonds (distance) C4'-P energy: -25.328 bonds (distance) P-C4' energy: -19.629 flat angles C4'-P-C4' energy: -25.848 flat angles P-C4'-P energy: -18.184 tors. eta vs tors. theta energy: -38.431 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: 3 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -591.854381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.854381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.997237 (E_RNA) where: Base-Base interactions energy: -428.512 where: short stacking energy: -161.995 Base-Backbone interact. energy: -0.003 local terms energy: -163.482337 where: bonds (distance) C4'-P energy: -28.111 bonds (distance) P-C4' energy: -26.021 flat angles C4'-P-C4' energy: -33.516 flat angles P-C4'-P energy: -24.466 tors. eta vs tors. theta energy: -51.369 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -588.238799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.238799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.701886 (E_RNA) where: Base-Base interactions energy: -425.132 where: short stacking energy: -157.631 Base-Backbone interact. energy: -0.006 local terms energy: -163.563784 where: bonds (distance) C4'-P energy: -22.313 bonds (distance) P-C4' energy: -34.358 flat angles C4'-P-C4' energy: -29.870 flat angles P-C4'-P energy: -27.521 tors. eta vs tors. theta energy: -49.501 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -592.959922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.959922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.114216 (E_RNA) where: Base-Base interactions energy: -437.174 where: short stacking energy: -169.730 Base-Backbone interact. energy: -0.001 local terms energy: -155.939749 where: bonds (distance) C4'-P energy: -18.370 bonds (distance) P-C4' energy: -28.055 flat angles C4'-P-C4' energy: -35.436 flat angles P-C4'-P energy: -23.194 tors. eta vs tors. theta energy: -50.885 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -580.452337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.452337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.601914 (E_RNA) where: Base-Base interactions energy: -415.502 where: short stacking energy: -157.425 Base-Backbone interact. energy: -0.000 local terms energy: -165.736733 where: bonds (distance) C4'-P energy: -28.479 bonds (distance) P-C4' energy: -29.850 flat angles C4'-P-C4' energy: -31.563 flat angles P-C4'-P energy: -25.171 tors. eta vs tors. theta energy: -50.674 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.637 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -577.140000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.140000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.465873 (E_RNA) where: Base-Base interactions energy: -413.389 where: short stacking energy: -159.784 Base-Backbone interact. energy: -0.014 local terms energy: -164.372304 where: bonds (distance) C4'-P energy: -26.903 bonds (distance) P-C4' energy: -31.983 flat angles C4'-P-C4' energy: -33.953 flat angles P-C4'-P energy: -22.014 tors. eta vs tors. theta energy: -49.520 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.310 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -571.778026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.778026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.880570 (E_RNA) where: Base-Base interactions energy: -416.136 where: short stacking energy: -157.264 Base-Backbone interact. energy: -0.001 local terms energy: -156.461248 where: bonds (distance) C4'-P energy: -28.698 bonds (distance) P-C4' energy: -29.769 flat angles C4'-P-C4' energy: -27.882 flat angles P-C4'-P energy: -20.046 tors. eta vs tors. theta energy: -50.066 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.718 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -566.892514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.892514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.158015 (E_RNA) where: Base-Base interactions energy: -409.257 where: short stacking energy: -158.027 Base-Backbone interact. energy: -0.002 local terms energy: -157.898645 where: bonds (distance) C4'-P energy: -26.227 bonds (distance) P-C4' energy: -25.440 flat angles C4'-P-C4' energy: -32.580 flat angles P-C4'-P energy: -27.373 tors. eta vs tors. theta energy: -46.279 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: 9 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -557.602700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.602700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.710893 (E_RNA) where: Base-Base interactions energy: -417.160 where: short stacking energy: -160.403 Base-Backbone interact. energy: -0.081 local terms energy: -140.470056 where: bonds (distance) C4'-P energy: -17.789 bonds (distance) P-C4' energy: -24.089 flat angles C4'-P-C4' energy: -31.051 flat angles P-C4'-P energy: -18.543 tors. eta vs tors. theta energy: -48.998 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: 2 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -547.843819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.843819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.060604 (E_RNA) where: Base-Base interactions energy: -400.924 where: short stacking energy: -141.305 Base-Backbone interact. energy: -0.124 local terms energy: -147.012262 where: bonds (distance) C4'-P energy: -28.639 bonds (distance) P-C4' energy: -25.747 flat angles C4'-P-C4' energy: -22.798 flat angles P-C4'-P energy: -21.197 tors. eta vs tors. theta energy: -48.631 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -477.620528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.620528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.449025 (E_RNA) where: Base-Base interactions energy: -359.474 where: short stacking energy: -130.908 Base-Backbone interact. energy: -1.557 local terms energy: -117.417824 where: bonds (distance) C4'-P energy: -22.033 bonds (distance) P-C4' energy: -17.831 flat angles C4'-P-C4' energy: -24.578 flat angles P-C4'-P energy: -16.296 tors. eta vs tors. theta energy: -36.679 Dist. restrs. and SS energy: 0.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -596.350792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.350792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.535523 (E_RNA) where: Base-Base interactions energy: -428.171 where: short stacking energy: -167.718 Base-Backbone interact. energy: -0.019 local terms energy: -168.345596 where: bonds (distance) C4'-P energy: -30.744 bonds (distance) P-C4' energy: -30.004 flat angles C4'-P-C4' energy: -33.647 flat angles P-C4'-P energy: -22.216 tors. eta vs tors. theta energy: -51.736 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -590.212203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.212203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.842723 (E_RNA) where: Base-Base interactions energy: -426.626 where: short stacking energy: -159.116 Base-Backbone interact. energy: -0.123 local terms energy: -164.093429 where: bonds (distance) C4'-P energy: -30.734 bonds (distance) P-C4' energy: -29.183 flat angles C4'-P-C4' energy: -30.638 flat angles P-C4'-P energy: -26.075 tors. eta vs tors. theta energy: -47.463 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -589.729937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.729937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.029180 (E_RNA) where: Base-Base interactions energy: -424.013 where: short stacking energy: -161.703 Base-Backbone interact. energy: -0.000 local terms energy: -166.015701 where: bonds (distance) C4'-P energy: -24.619 bonds (distance) P-C4' energy: -31.777 flat angles C4'-P-C4' energy: -32.328 flat angles P-C4'-P energy: -25.278 tors. eta vs tors. theta energy: -52.014 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -578.702820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.702820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.144639 (E_RNA) where: Base-Base interactions energy: -423.517 where: short stacking energy: -163.834 Base-Backbone interact. energy: 0.245 local terms energy: -155.872927 where: bonds (distance) C4'-P energy: -23.955 bonds (distance) P-C4' energy: -24.599 flat angles C4'-P-C4' energy: -30.725 flat angles P-C4'-P energy: -27.435 tors. eta vs tors. theta energy: -49.159 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: 5, replica: 5 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -575.881806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.881806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.036946 (E_RNA) where: Base-Base interactions energy: -424.234 where: short stacking energy: -158.096 Base-Backbone interact. energy: -0.000 local terms energy: -151.802612 where: bonds (distance) C4'-P energy: -24.324 bonds (distance) P-C4' energy: -23.594 flat angles C4'-P-C4' energy: -30.326 flat angles P-C4'-P energy: -24.741 tors. eta vs tors. theta energy: -48.817 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -555.754226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.754226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.145966 (E_RNA) where: Base-Base interactions energy: -405.926 where: short stacking energy: -155.286 Base-Backbone interact. energy: -0.001 local terms energy: -152.109113 where: bonds (distance) C4'-P energy: -28.923 bonds (distance) P-C4' energy: -27.275 flat angles C4'-P-C4' energy: -27.977 flat angles P-C4'-P energy: -20.730 tors. eta vs tors. theta energy: -47.205 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.890 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -549.756018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.756018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.134575 (E_RNA) where: Base-Base interactions energy: -402.393 where: short stacking energy: -149.091 Base-Backbone interact. energy: -0.227 local terms energy: -147.514804 where: bonds (distance) C4'-P energy: -22.776 bonds (distance) P-C4' energy: -28.556 flat angles C4'-P-C4' energy: -32.072 flat angles P-C4'-P energy: -18.273 tors. eta vs tors. theta energy: -45.838 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -554.238576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.238576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.485992 (E_RNA) where: Base-Base interactions energy: -405.682 where: short stacking energy: -156.215 Base-Backbone interact. energy: -0.002 local terms energy: -148.801894 where: bonds (distance) C4'-P energy: -23.105 bonds (distance) P-C4' energy: -21.316 flat angles C4'-P-C4' energy: -29.079 flat angles P-C4'-P energy: -25.156 tors. eta vs tors. theta energy: -50.145 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: 329 Temperature: 1.300000 Total energy: -539.922589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.922589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.680970 (E_RNA) where: Base-Base interactions energy: -399.487 where: short stacking energy: -150.443 Base-Backbone interact. energy: -0.001 local terms energy: -142.192625 where: bonds (distance) C4'-P energy: -25.212 bonds (distance) P-C4' energy: -18.757 flat angles C4'-P-C4' energy: -31.224 flat angles P-C4'-P energy: -20.840 tors. eta vs tors. theta energy: -46.159 Dist. restrs. and SS energy: 1.758 (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: 6 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -487.808663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.808663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.475028 (E_RNA) where: Base-Base interactions energy: -367.153 where: short stacking energy: -135.477 Base-Backbone interact. energy: 5.038 local terms energy: -127.359936 where: bonds (distance) C4'-P energy: -21.923 bonds (distance) P-C4' energy: -19.591 flat angles C4'-P-C4' energy: -29.741 flat angles P-C4'-P energy: -17.847 tors. eta vs tors. theta energy: -38.259 Dist. restrs. and SS energy: 1.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -594.616744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.616744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.632645 (E_RNA) where: Base-Base interactions energy: -436.406 where: short stacking energy: -164.317 Base-Backbone interact. energy: -0.000 local terms energy: -158.226577 where: bonds (distance) C4'-P energy: -30.184 bonds (distance) P-C4' energy: -22.808 flat angles C4'-P-C4' energy: -30.543 flat angles P-C4'-P energy: -26.991 tors. eta vs tors. theta energy: -47.701 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -591.532394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.532394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.141569 (E_RNA) where: Base-Base interactions energy: -426.632 where: short stacking energy: -166.747 Base-Backbone interact. energy: -0.206 local terms energy: -165.304238 where: bonds (distance) C4'-P energy: -29.267 bonds (distance) P-C4' energy: -28.794 flat angles C4'-P-C4' energy: -33.652 flat angles P-C4'-P energy: -24.482 tors. eta vs tors. theta energy: -49.109 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -590.412779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.412779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.647870 (E_RNA) where: Base-Base interactions energy: -420.334 where: short stacking energy: -159.434 Base-Backbone interact. energy: -0.004 local terms energy: -170.653924 where: bonds (distance) C4'-P energy: -27.088 bonds (distance) P-C4' energy: -33.012 flat angles C4'-P-C4' energy: -33.703 flat angles P-C4'-P energy: -26.426 tors. eta vs tors. theta energy: -50.426 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.344 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -579.010151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.010151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.102425 (E_RNA) where: Base-Base interactions energy: -430.516 where: short stacking energy: -163.093 Base-Backbone interact. energy: -0.001 local terms energy: -148.586076 where: bonds (distance) C4'-P energy: -24.541 bonds (distance) P-C4' energy: -24.010 flat angles C4'-P-C4' energy: -28.652 flat angles P-C4'-P energy: -21.994 tors. eta vs tors. theta energy: -49.389 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: 5 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -565.421635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.421635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.634651 (E_RNA) where: Base-Base interactions energy: -412.276 where: short stacking energy: -154.984 Base-Backbone interact. energy: -0.002 local terms energy: -153.357326 where: bonds (distance) C4'-P energy: -24.472 bonds (distance) P-C4' energy: -26.487 flat angles C4'-P-C4' energy: -29.253 flat angles P-C4'-P energy: -23.983 tors. eta vs tors. theta energy: -49.161 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -556.558926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.558926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.915445 (E_RNA) where: Base-Base interactions energy: -420.617 where: short stacking energy: -156.764 Base-Backbone interact. energy: -0.049 local terms energy: -136.249035 where: bonds (distance) C4'-P energy: -24.906 bonds (distance) P-C4' energy: -23.695 flat angles C4'-P-C4' energy: -23.061 flat angles P-C4'-P energy: -17.481 tors. eta vs tors. theta energy: -47.107 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: 330 Temperature: 1.200000 Total energy: -563.203192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.203192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.380295 (E_RNA) where: Base-Base interactions energy: -413.621 where: short stacking energy: -155.830 Base-Backbone interact. energy: -0.001 local terms energy: -149.991078 where: bonds (distance) C4'-P energy: -24.681 bonds (distance) P-C4' energy: -23.226 flat angles C4'-P-C4' energy: -30.039 flat angles P-C4'-P energy: -23.117 tors. eta vs tors. theta energy: -48.929 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.232 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -560.159330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.159330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.444552 (E_RNA) where: Base-Base interactions energy: -410.987 where: short stacking energy: -155.618 Base-Backbone interact. energy: -0.198 local terms energy: -149.259391 where: bonds (distance) C4'-P energy: -16.639 bonds (distance) P-C4' energy: -27.409 flat angles C4'-P-C4' energy: -31.807 flat angles P-C4'-P energy: -24.582 tors. eta vs tors. theta energy: -48.823 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -548.266399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.266399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.812208 (E_RNA) where: Base-Base interactions energy: -396.246 where: short stacking energy: -150.697 Base-Backbone interact. energy: -0.015 local terms energy: -152.551560 where: bonds (distance) C4'-P energy: -29.548 bonds (distance) P-C4' energy: -22.690 flat angles C4'-P-C4' energy: -28.684 flat angles P-C4'-P energy: -23.895 tors. eta vs tors. theta energy: -47.734 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: 10, replica: 6 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -499.415678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.415678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.816149 (E_RNA) where: Base-Base interactions energy: -376.318 where: short stacking energy: -134.601 Base-Backbone interact. energy: -1.035 local terms energy: -125.463506 where: bonds (distance) C4'-P energy: -17.976 bonds (distance) P-C4' energy: -22.895 flat angles C4'-P-C4' energy: -25.740 flat angles P-C4'-P energy: -19.924 tors. eta vs tors. theta energy: -38.929 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: 1, replica: 7 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -594.014677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.014677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.106524 (E_RNA) where: Base-Base interactions energy: -433.938 where: short stacking energy: -167.092 Base-Backbone interact. energy: -0.001 local terms energy: -160.168032 where: bonds (distance) C4'-P energy: -31.264 bonds (distance) P-C4' energy: -22.927 flat angles C4'-P-C4' energy: -33.008 flat angles P-C4'-P energy: -24.671 tors. eta vs tors. theta energy: -48.298 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -597.847789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.847789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.033355 (E_RNA) where: Base-Base interactions energy: -435.430 where: short stacking energy: -168.699 Base-Backbone interact. energy: -0.001 local terms energy: -162.637657 where: bonds (distance) C4'-P energy: -27.593 bonds (distance) P-C4' energy: -29.255 flat angles C4'-P-C4' energy: -31.352 flat angles P-C4'-P energy: -25.441 tors. eta vs tors. theta energy: -48.996 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.035 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -584.100105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.100105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.170399 (E_RNA) where: Base-Base interactions energy: -427.875 where: short stacking energy: -163.648 Base-Backbone interact. energy: -0.041 local terms energy: -156.762350 where: bonds (distance) C4'-P energy: -18.626 bonds (distance) P-C4' energy: -32.333 flat angles C4'-P-C4' energy: -30.597 flat angles P-C4'-P energy: -23.892 tors. eta vs tors. theta energy: -51.314 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.508 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -577.945354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.945354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.470838 (E_RNA) where: Base-Base interactions energy: -421.164 where: short stacking energy: -159.772 Base-Backbone interact. energy: -0.001 local terms energy: -157.306564 where: bonds (distance) C4'-P energy: -21.718 bonds (distance) P-C4' energy: -30.152 flat angles C4'-P-C4' energy: -32.689 flat angles P-C4'-P energy: -24.897 tors. eta vs tors. theta energy: -47.851 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -571.937582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.937582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.050470 (E_RNA) where: Base-Base interactions energy: -417.270 where: short stacking energy: -155.439 Base-Backbone interact. energy: -0.003 local terms energy: -154.777818 where: bonds (distance) C4'-P energy: -23.264 bonds (distance) P-C4' energy: -25.511 flat angles C4'-P-C4' energy: -31.068 flat angles P-C4'-P energy: -25.065 tors. eta vs tors. theta energy: -49.870 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -568.244414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.244414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.488913 (E_RNA) where: Base-Base interactions energy: -424.650 where: short stacking energy: -158.235 Base-Backbone interact. energy: -0.001 local terms energy: -145.640072 where: bonds (distance) C4'-P energy: -23.228 bonds (distance) P-C4' energy: -16.779 flat angles C4'-P-C4' energy: -31.862 flat angles P-C4'-P energy: -25.706 tors. eta vs tors. theta energy: -48.064 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.802 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -555.003867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.003867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.159607 (E_RNA) where: Base-Base interactions energy: -412.862 where: short stacking energy: -153.133 Base-Backbone interact. energy: -0.405 local terms energy: -141.893231 where: bonds (distance) C4'-P energy: -23.197 bonds (distance) P-C4' energy: -26.674 flat angles C4'-P-C4' energy: -26.414 flat angles P-C4'-P energy: -20.102 tors. eta vs tors. theta energy: -45.507 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -548.022857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.022857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.565004 (E_RNA) where: Base-Base interactions energy: -397.866 where: short stacking energy: -155.365 Base-Backbone interact. energy: -0.001 local terms energy: -150.698864 where: bonds (distance) C4'-P energy: -22.736 bonds (distance) P-C4' energy: -28.727 flat angles C4'-P-C4' energy: -29.436 flat angles P-C4'-P energy: -19.122 tors. eta vs tors. theta energy: -50.678 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -540.473328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.473328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.787154 (E_RNA) where: Base-Base interactions energy: -392.475 where: short stacking energy: -147.812 Base-Backbone interact. energy: -0.014 local terms energy: -148.298148 where: bonds (distance) C4'-P energy: -23.709 bonds (distance) P-C4' energy: -22.876 flat angles C4'-P-C4' energy: -27.182 flat angles P-C4'-P energy: -26.124 tors. eta vs tors. theta energy: -48.407 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -489.994170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.994170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.584878 (E_RNA) where: Base-Base interactions energy: -362.605 where: short stacking energy: -130.506 Base-Backbone interact. energy: -0.311 local terms energy: -127.668507 where: bonds (distance) C4'-P energy: -19.357 bonds (distance) P-C4' energy: -25.016 flat angles C4'-P-C4' energy: -25.449 flat angles P-C4'-P energy: -18.213 tors. eta vs tors. theta energy: -39.634 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -591.584358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.584358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.798371 (E_RNA) where: Base-Base interactions energy: -427.830 where: short stacking energy: -163.641 Base-Backbone interact. energy: -0.044 local terms energy: -163.924356 where: bonds (distance) C4'-P energy: -30.400 bonds (distance) P-C4' energy: -26.336 flat angles C4'-P-C4' energy: -30.283 flat angles P-C4'-P energy: -27.089 tors. eta vs tors. theta energy: -49.815 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -588.511666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.511666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.820791 (E_RNA) where: Base-Base interactions energy: -423.916 where: short stacking energy: -162.073 Base-Backbone interact. energy: -0.240 local terms energy: -164.664824 where: bonds (distance) C4'-P energy: -25.958 bonds (distance) P-C4' energy: -25.656 flat angles C4'-P-C4' energy: -35.640 flat angles P-C4'-P energy: -24.495 tors. eta vs tors. theta energy: -52.917 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -585.333033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.333033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.578235 (E_RNA) where: Base-Base interactions energy: -417.718 where: short stacking energy: -160.328 Base-Backbone interact. energy: -0.001 local terms energy: -167.859247 where: bonds (distance) C4'-P energy: -26.904 bonds (distance) P-C4' energy: -26.077 flat angles C4'-P-C4' energy: -34.980 flat angles P-C4'-P energy: -26.914 tors. eta vs tors. theta energy: -52.984 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -572.468594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.468594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.693216 (E_RNA) where: Base-Base interactions energy: -415.109 where: short stacking energy: -158.496 Base-Backbone interact. energy: -0.001 local terms energy: -158.014055 where: bonds (distance) C4'-P energy: -26.219 bonds (distance) P-C4' energy: -29.573 flat angles C4'-P-C4' energy: -27.973 flat angles P-C4'-P energy: -22.111 tors. eta vs tors. theta energy: -52.138 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.431 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -575.007437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.007437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.192072 (E_RNA) where: Base-Base interactions energy: -416.232 where: short stacking energy: -162.905 Base-Backbone interact. energy: -0.001 local terms energy: -158.958635 where: bonds (distance) C4'-P energy: -21.007 bonds (distance) P-C4' energy: -29.187 flat angles C4'-P-C4' energy: -32.397 flat angles P-C4'-P energy: -25.591 tors. eta vs tors. theta energy: -50.777 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: 6, replica: 5 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -567.882378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.882378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.252628 (E_RNA) where: Base-Base interactions energy: -406.921 where: short stacking energy: -160.423 Base-Backbone interact. energy: -0.000 local terms energy: -161.402745 where: bonds (distance) C4'-P energy: -25.674 bonds (distance) P-C4' energy: -28.861 flat angles C4'-P-C4' energy: -32.975 flat angles P-C4'-P energy: -23.026 tors. eta vs tors. theta energy: -50.866 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.071 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -555.482090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.482090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.874433 (E_RNA) where: Base-Base interactions energy: -411.566 where: short stacking energy: -158.574 Base-Backbone interact. energy: -0.122 local terms energy: -145.516789 where: bonds (distance) C4'-P energy: -17.706 bonds (distance) P-C4' energy: -23.772 flat angles C4'-P-C4' energy: -31.633 flat angles P-C4'-P energy: -22.901 tors. eta vs tors. theta energy: -49.505 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.330 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -540.254259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.254259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.573570 (E_RNA) where: Base-Base interactions energy: -391.188 where: short stacking energy: -149.896 Base-Backbone interact. energy: -0.252 local terms energy: -149.133295 where: bonds (distance) C4'-P energy: -23.897 bonds (distance) P-C4' energy: -24.256 flat angles C4'-P-C4' energy: -29.063 flat angles P-C4'-P energy: -22.237 tors. eta vs tors. theta energy: -49.680 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -512.499227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.499227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.992211 (E_RNA) where: Base-Base interactions energy: -387.037 where: short stacking energy: -138.388 Base-Backbone interact. energy: 4.948 local terms energy: -130.902656 where: bonds (distance) C4'-P energy: -27.480 bonds (distance) P-C4' energy: -12.304 flat angles C4'-P-C4' energy: -33.185 flat angles P-C4'-P energy: -20.382 tors. eta vs tors. theta energy: -37.552 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -536.122938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.122938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.425738 (E_RNA) where: Base-Base interactions energy: -394.012 where: short stacking energy: -146.610 Base-Backbone interact. energy: -0.283 local terms energy: -142.130201 where: bonds (distance) C4'-P energy: -26.329 bonds (distance) P-C4' energy: -25.182 flat angles C4'-P-C4' energy: -19.965 flat angles P-C4'-P energy: -22.339 tors. eta vs tors. theta energy: -48.315 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: 333 Temperature: 0.900000 Total energy: -600.721164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.721164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.970071 (E_RNA) where: Base-Base interactions energy: -439.242 where: short stacking energy: -168.977 Base-Backbone interact. energy: -0.003 local terms energy: -161.724725 where: bonds (distance) C4'-P energy: -27.343 bonds (distance) P-C4' energy: -24.454 flat angles C4'-P-C4' energy: -33.556 flat angles P-C4'-P energy: -26.400 tors. eta vs tors. theta energy: -49.972 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -595.986158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.986158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.264762 (E_RNA) where: Base-Base interactions energy: -428.172 where: short stacking energy: -168.483 Base-Backbone interact. energy: -0.003 local terms energy: -168.089747 where: bonds (distance) C4'-P energy: -25.851 bonds (distance) P-C4' energy: -32.158 flat angles C4'-P-C4' energy: -33.616 flat angles P-C4'-P energy: -27.004 tors. eta vs tors. theta energy: -49.461 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -582.120304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.120304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.307297 (E_RNA) where: Base-Base interactions energy: -425.272 where: short stacking energy: -162.807 Base-Backbone interact. energy: -0.170 local terms energy: -156.864987 where: bonds (distance) C4'-P energy: -24.476 bonds (distance) P-C4' energy: -26.268 flat angles C4'-P-C4' energy: -31.280 flat angles P-C4'-P energy: -23.599 tors. eta vs tors. theta energy: -51.241 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -574.238342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.238342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.518431 (E_RNA) where: Base-Base interactions energy: -418.276 where: short stacking energy: -159.924 Base-Backbone interact. energy: -0.001 local terms energy: -156.241098 where: bonds (distance) C4'-P energy: -25.510 bonds (distance) P-C4' energy: -24.380 flat angles C4'-P-C4' energy: -32.631 flat angles P-C4'-P energy: -23.313 tors. eta vs tors. theta energy: -50.407 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: 9 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -571.109979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.109979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.227312 (E_RNA) where: Base-Base interactions energy: -412.920 where: short stacking energy: -148.945 Base-Backbone interact. energy: -0.002 local terms energy: -158.957473 where: bonds (distance) C4'-P energy: -26.573 bonds (distance) P-C4' energy: -29.892 flat angles C4'-P-C4' energy: -30.385 flat angles P-C4'-P energy: -23.572 tors. eta vs tors. theta energy: -48.535 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.653 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -569.706400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.706400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.954063 (E_RNA) where: Base-Base interactions energy: -414.185 where: short stacking energy: -154.466 Base-Backbone interact. energy: -0.041 local terms energy: -155.728223 where: bonds (distance) C4'-P energy: -25.381 bonds (distance) P-C4' energy: -24.257 flat angles C4'-P-C4' energy: -31.914 flat angles P-C4'-P energy: -25.244 tors. eta vs tors. theta energy: -48.932 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: 333 Temperature: 1.200000 Total energy: -561.381684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.381684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.612117 (E_RNA) where: Base-Base interactions energy: -409.785 where: short stacking energy: -152.903 Base-Backbone interact. energy: -0.003 local terms energy: -152.140986 where: bonds (distance) C4'-P energy: -27.923 bonds (distance) P-C4' energy: -19.511 flat angles C4'-P-C4' energy: -33.813 flat angles P-C4'-P energy: -21.318 tors. eta vs tors. theta energy: -49.576 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.316 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -511.874005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.874005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.829564 (E_RNA) where: Base-Base interactions energy: -384.457 where: short stacking energy: -142.068 Base-Backbone interact. energy: 6.333 local terms energy: -134.705705 where: bonds (distance) C4'-P energy: -21.005 bonds (distance) P-C4' energy: -26.624 flat angles C4'-P-C4' energy: -27.089 flat angles P-C4'-P energy: -20.652 tors. eta vs tors. theta energy: -39.335 Dist. restrs. and SS energy: 0.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -534.046239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.046239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.465764 (E_RNA) where: Base-Base interactions energy: -402.790 where: short stacking energy: -149.701 Base-Backbone interact. energy: 0.012 local terms energy: -131.687182 where: bonds (distance) C4'-P energy: -24.363 bonds (distance) P-C4' energy: -13.289 flat angles C4'-P-C4' energy: -28.955 flat angles P-C4'-P energy: -16.544 tors. eta vs tors. theta energy: -48.536 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: 2 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -514.919664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.919664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.157334 (E_RNA) where: Base-Base interactions energy: -381.638 where: short stacking energy: -141.280 Base-Backbone interact. energy: -0.359 local terms energy: -133.161122 where: bonds (distance) C4'-P energy: -24.238 bonds (distance) P-C4' energy: -16.187 flat angles C4'-P-C4' energy: -29.059 flat angles P-C4'-P energy: -17.033 tors. eta vs tors. theta energy: -46.643 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: 10 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -597.960981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.960981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.261164 (E_RNA) where: Base-Base interactions energy: -428.315 where: short stacking energy: -165.698 Base-Backbone interact. energy: -0.157 local terms energy: -169.789450 where: bonds (distance) C4'-P energy: -25.475 bonds (distance) P-C4' energy: -31.164 flat angles C4'-P-C4' energy: -35.416 flat angles P-C4'-P energy: -25.792 tors. eta vs tors. theta energy: -51.943 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -585.596605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.596605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.794719 (E_RNA) where: Base-Base interactions energy: -424.852 where: short stacking energy: -160.629 Base-Backbone interact. energy: -0.001 local terms energy: -160.941933 where: bonds (distance) C4'-P energy: -25.558 bonds (distance) P-C4' energy: -26.792 flat angles C4'-P-C4' energy: -33.312 flat angles P-C4'-P energy: -23.156 tors. eta vs tors. theta energy: -52.123 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -581.645833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.645833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.861088 (E_RNA) where: Base-Base interactions energy: -421.541 where: short stacking energy: -160.682 Base-Backbone interact. energy: -0.001 local terms energy: -160.318819 where: bonds (distance) C4'-P energy: -28.892 bonds (distance) P-C4' energy: -20.651 flat angles C4'-P-C4' energy: -33.094 flat angles P-C4'-P energy: -26.304 tors. eta vs tors. theta energy: -51.378 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: 4, replica: 7 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -573.943909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.943909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.243137 (E_RNA) where: Base-Base interactions energy: -427.360 where: short stacking energy: -163.332 Base-Backbone interact. energy: -0.000 local terms energy: -146.882869 where: bonds (distance) C4'-P energy: -25.903 bonds (distance) P-C4' energy: -18.286 flat angles C4'-P-C4' energy: -31.560 flat angles P-C4'-P energy: -23.093 tors. eta vs tors. theta energy: -48.041 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: 5 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -573.120572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.120572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.393461 (E_RNA) where: Base-Base interactions energy: -426.055 where: short stacking energy: -159.758 Base-Backbone interact. energy: -0.123 local terms energy: -147.215428 where: bonds (distance) C4'-P energy: -26.426 bonds (distance) P-C4' energy: -23.847 flat angles C4'-P-C4' energy: -29.377 flat angles P-C4'-P energy: -17.969 tors. eta vs tors. theta energy: -49.596 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -560.148000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.148000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.300980 (E_RNA) where: Base-Base interactions energy: -414.662 where: short stacking energy: -156.699 Base-Backbone interact. energy: 1.371 local terms energy: -147.010420 where: bonds (distance) C4'-P energy: -23.088 bonds (distance) P-C4' energy: -20.518 flat angles C4'-P-C4' energy: -29.305 flat angles P-C4'-P energy: -21.723 tors. eta vs tors. theta energy: -52.376 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -549.713711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.713711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.056156 (E_RNA) where: Base-Base interactions energy: -401.942 where: short stacking energy: -152.097 Base-Backbone interact. energy: -0.001 local terms energy: -151.947214 where: bonds (distance) C4'-P energy: -26.908 bonds (distance) P-C4' energy: -25.064 flat angles C4'-P-C4' energy: -31.694 flat angles P-C4'-P energy: -18.267 tors. eta vs tors. theta energy: -50.013 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.834 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -503.254764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.254764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.881389 (E_RNA) where: Base-Base interactions energy: -369.348 where: short stacking energy: -135.030 Base-Backbone interact. energy: -0.088 local terms energy: -134.445413 where: bonds (distance) C4'-P energy: -20.410 bonds (distance) P-C4' energy: -29.219 flat angles C4'-P-C4' energy: -22.787 flat angles P-C4'-P energy: -23.373 tors. eta vs tors. theta energy: -38.656 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -547.046080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.046080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.936773 (E_RNA) where: Base-Base interactions energy: -400.997 where: short stacking energy: -157.579 Base-Backbone interact. energy: -0.001 local terms energy: -146.938473 where: bonds (distance) C4'-P energy: -30.250 bonds (distance) P-C4' energy: -14.624 flat angles C4'-P-C4' energy: -30.487 flat angles P-C4'-P energy: -23.958 tors. eta vs tors. theta energy: -47.619 Dist. restrs. and SS energy: 0.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -526.554891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.554891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.056455 (E_RNA) where: Base-Base interactions energy: -384.604 where: short stacking energy: -142.754 Base-Backbone interact. energy: -0.084 local terms energy: -142.368585 where: bonds (distance) C4'-P energy: -18.928 bonds (distance) P-C4' energy: -26.196 flat angles C4'-P-C4' energy: -32.359 flat angles P-C4'-P energy: -17.444 tors. eta vs tors. theta energy: -47.441 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -594.718571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.718571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.773158 (E_RNA) where: Base-Base interactions energy: -426.155 where: short stacking energy: -158.827 Base-Backbone interact. energy: -0.004 local terms energy: -168.614375 where: bonds (distance) C4'-P energy: -33.510 bonds (distance) P-C4' energy: -28.576 flat angles C4'-P-C4' energy: -32.335 flat angles P-C4'-P energy: -23.171 tors. eta vs tors. theta energy: -51.023 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -590.218055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.218055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.634356 (E_RNA) where: Base-Base interactions energy: -436.135 where: short stacking energy: -167.746 Base-Backbone interact. energy: -0.123 local terms energy: -154.377011 where: bonds (distance) C4'-P energy: -19.052 bonds (distance) P-C4' energy: -27.594 flat angles C4'-P-C4' energy: -33.558 flat angles P-C4'-P energy: -23.220 tors. eta vs tors. theta energy: -50.953 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -587.913720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.913720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.052051 (E_RNA) where: Base-Base interactions energy: -426.296 where: short stacking energy: -158.917 Base-Backbone interact. energy: -0.010 local terms energy: -161.746565 where: bonds (distance) C4'-P energy: -24.289 bonds (distance) P-C4' energy: -28.946 flat angles C4'-P-C4' energy: -32.570 flat angles P-C4'-P energy: -24.796 tors. eta vs tors. theta energy: -51.146 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -576.305587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.305587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.414209 (E_RNA) where: Base-Base interactions energy: -413.646 where: short stacking energy: -154.716 Base-Backbone interact. energy: -0.000 local terms energy: -162.767582 where: bonds (distance) C4'-P energy: -25.877 bonds (distance) P-C4' energy: -26.619 flat angles C4'-P-C4' energy: -34.458 flat angles P-C4'-P energy: -27.300 tors. eta vs tors. theta energy: -48.513 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: 7 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -573.171042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.171042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.433732 (E_RNA) where: Base-Base interactions energy: -419.603 where: short stacking energy: -156.784 Base-Backbone interact. energy: -0.001 local terms energy: -153.829355 where: bonds (distance) C4'-P energy: -30.064 bonds (distance) P-C4' energy: -31.820 flat angles C4'-P-C4' energy: -26.118 flat angles P-C4'-P energy: -19.482 tors. eta vs tors. theta energy: -46.346 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: 9 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -567.438954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.438954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.867599 (E_RNA) where: Base-Base interactions energy: -412.833 where: short stacking energy: -157.642 Base-Backbone interact. energy: -0.001 local terms energy: -155.633081 where: bonds (distance) C4'-P energy: -25.017 bonds (distance) P-C4' energy: -26.690 flat angles C4'-P-C4' energy: -28.932 flat angles P-C4'-P energy: -23.786 tors. eta vs tors. theta energy: -51.208 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.599 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -552.661653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.661653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.052792 (E_RNA) where: Base-Base interactions energy: -415.338 where: short stacking energy: -155.372 Base-Backbone interact. energy: -0.002 local terms energy: -141.997720 where: bonds (distance) C4'-P energy: -22.108 bonds (distance) P-C4' energy: -19.125 flat angles C4'-P-C4' energy: -29.908 flat angles P-C4'-P energy: -21.033 tors. eta vs tors. theta energy: -49.824 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.285 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -543.081674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.081674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.813434 (E_RNA) where: Base-Base interactions energy: -399.198 where: short stacking energy: -150.519 Base-Backbone interact. energy: -0.308 local terms energy: -145.302641 where: bonds (distance) C4'-P energy: -27.602 bonds (distance) P-C4' energy: -24.878 flat angles C4'-P-C4' energy: -24.840 flat angles P-C4'-P energy: -19.191 tors. eta vs tors. theta energy: -48.792 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.995 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -494.258483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.258483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.953243 (E_RNA) where: Base-Base interactions energy: -372.298 where: short stacking energy: -134.106 Base-Backbone interact. energy: 3.333 local terms energy: -129.988129 where: bonds (distance) C4'-P energy: -24.590 bonds (distance) P-C4' energy: -23.693 flat angles C4'-P-C4' energy: -28.210 flat angles P-C4'-P energy: -14.353 tors. eta vs tors. theta energy: -39.141 Dist. restrs. and SS energy: 4.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -523.320351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.320351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.538155 (E_RNA) where: Base-Base interactions energy: -379.069 where: short stacking energy: -137.729 Base-Backbone interact. energy: -0.005 local terms energy: -144.463898 where: bonds (distance) C4'-P energy: -16.257 bonds (distance) P-C4' energy: -19.632 flat angles C4'-P-C4' energy: -33.963 flat angles P-C4'-P energy: -26.061 tors. eta vs tors. theta energy: -48.550 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -593.888242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.888242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.037727 (E_RNA) where: Base-Base interactions energy: -426.811 where: short stacking energy: -159.302 Base-Backbone interact. energy: -0.001 local terms energy: -167.225770 where: bonds (distance) C4'-P energy: -25.943 bonds (distance) P-C4' energy: -28.553 flat angles C4'-P-C4' energy: -34.626 flat angles P-C4'-P energy: -27.138 tors. eta vs tors. theta energy: -50.967 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -585.036252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.036252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.481527 (E_RNA) where: Base-Base interactions energy: -430.213 where: short stacking energy: -164.400 Base-Backbone interact. energy: -0.166 local terms energy: -155.102835 where: bonds (distance) C4'-P energy: -27.212 bonds (distance) P-C4' energy: -25.090 flat angles C4'-P-C4' energy: -28.275 flat angles P-C4'-P energy: -25.177 tors. eta vs tors. theta energy: -49.348 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -581.813123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.813123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.023625 (E_RNA) where: Base-Base interactions energy: -413.883 where: short stacking energy: -154.330 Base-Backbone interact. energy: -0.000 local terms energy: -168.140357 where: bonds (distance) C4'-P energy: -29.114 bonds (distance) P-C4' energy: -31.409 flat angles C4'-P-C4' energy: -31.906 flat angles P-C4'-P energy: -26.239 tors. eta vs tors. theta energy: -49.472 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -581.494911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.494911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.821007 (E_RNA) where: Base-Base interactions energy: -417.952 where: short stacking energy: -161.062 Base-Backbone interact. energy: -0.001 local terms energy: -164.761514 where: bonds (distance) C4'-P energy: -23.995 bonds (distance) P-C4' energy: -29.253 flat angles C4'-P-C4' energy: -36.021 flat angles P-C4'-P energy: -25.205 tors. eta vs tors. theta energy: -50.288 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.894 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -572.248712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.248712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.357277 (E_RNA) where: Base-Base interactions energy: -425.741 where: short stacking energy: -161.301 Base-Backbone interact. energy: -0.005 local terms energy: -146.610717 where: bonds (distance) C4'-P energy: -23.353 bonds (distance) P-C4' energy: -16.384 flat angles C4'-P-C4' energy: -34.777 flat angles P-C4'-P energy: -23.089 tors. eta vs tors. theta energy: -49.008 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -574.337936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.337936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.442985 (E_RNA) where: Base-Base interactions energy: -424.553 where: short stacking energy: -157.719 Base-Backbone interact. energy: -0.082 local terms energy: -149.808200 where: bonds (distance) C4'-P energy: -23.758 bonds (distance) P-C4' energy: -27.748 flat angles C4'-P-C4' energy: -29.973 flat angles P-C4'-P energy: -20.961 tors. eta vs tors. theta energy: -47.368 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -565.390402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.390402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.958639 (E_RNA) where: Base-Base interactions energy: -419.553 where: short stacking energy: -162.963 Base-Backbone interact. energy: 1.053 local terms energy: -147.458897 where: bonds (distance) C4'-P energy: -23.883 bonds (distance) P-C4' energy: -25.708 flat angles C4'-P-C4' energy: -26.958 flat angles P-C4'-P energy: -21.998 tors. eta vs tors. theta energy: -48.912 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: 4 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -547.254270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.254270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.635788 (E_RNA) where: Base-Base interactions energy: -403.662 where: short stacking energy: -150.379 Base-Backbone interact. energy: -0.006 local terms energy: -144.221569 where: bonds (distance) C4'-P energy: -21.094 bonds (distance) P-C4' energy: -24.026 flat angles C4'-P-C4' energy: -26.903 flat angles P-C4'-P energy: -21.723 tors. eta vs tors. theta energy: -50.476 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.253 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -538.992256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.992256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.358921 (E_RNA) where: Base-Base interactions energy: -403.559 where: short stacking energy: -150.244 Base-Backbone interact. energy: -0.004 local terms energy: -137.164243 where: bonds (distance) C4'-P energy: -22.286 bonds (distance) P-C4' energy: -17.704 flat angles C4'-P-C4' energy: -30.478 flat angles P-C4'-P energy: -18.850 tors. eta vs tors. theta energy: -47.847 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.368 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -495.952747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.952747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.010795 (E_RNA) where: Base-Base interactions energy: -360.510 where: short stacking energy: -123.667 Base-Backbone interact. energy: -1.563 local terms energy: -134.937323 where: bonds (distance) C4'-P energy: -23.846 bonds (distance) P-C4' energy: -25.129 flat angles C4'-P-C4' energy: -27.609 flat angles P-C4'-P energy: -18.365 tors. eta vs tors. theta energy: -39.989 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: 10 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -604.972601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.972601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.362571 (E_RNA) where: Base-Base interactions energy: -431.427 where: short stacking energy: -164.978 Base-Backbone interact. energy: -0.000 local terms energy: -173.935289 where: bonds (distance) C4'-P energy: -32.262 bonds (distance) P-C4' energy: -30.089 flat angles C4'-P-C4' energy: -34.336 flat angles P-C4'-P energy: -24.706 tors. eta vs tors. theta energy: -52.543 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -590.620875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.620875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.803956 (E_RNA) where: Base-Base interactions energy: -429.630 where: short stacking energy: -165.147 Base-Backbone interact. energy: -0.591 local terms energy: -160.582508 where: bonds (distance) C4'-P energy: -30.313 bonds (distance) P-C4' energy: -28.729 flat angles C4'-P-C4' energy: -29.496 flat angles P-C4'-P energy: -23.355 tors. eta vs tors. theta energy: -48.689 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -579.401451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.401451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.720340 (E_RNA) where: Base-Base interactions energy: -429.831 where: short stacking energy: -164.985 Base-Backbone interact. energy: -0.157 local terms energy: -149.732513 where: bonds (distance) C4'-P energy: -25.849 bonds (distance) P-C4' energy: -22.192 flat angles C4'-P-C4' energy: -28.630 flat angles P-C4'-P energy: -23.646 tors. eta vs tors. theta energy: -49.415 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -583.012893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.012893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.305738 (E_RNA) where: Base-Base interactions energy: -423.700 where: short stacking energy: -160.876 Base-Backbone interact. energy: -0.001 local terms energy: -159.605338 where: bonds (distance) C4'-P energy: -28.963 bonds (distance) P-C4' energy: -26.738 flat angles C4'-P-C4' energy: -33.009 flat angles P-C4'-P energy: -21.923 tors. eta vs tors. theta energy: -48.973 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -561.663734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.663734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.873746 (E_RNA) where: Base-Base interactions energy: -421.572 where: short stacking energy: -158.648 Base-Backbone interact. energy: -0.001 local terms energy: -140.982294 where: bonds (distance) C4'-P energy: -22.922 bonds (distance) P-C4' energy: -17.937 flat angles C4'-P-C4' energy: -30.425 flat angles P-C4'-P energy: -19.167 tors. eta vs tors. theta energy: -50.531 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.682 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -570.584210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.584210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.688242 (E_RNA) where: Base-Base interactions energy: -423.900 where: short stacking energy: -159.594 Base-Backbone interact. energy: -0.004 local terms energy: -146.783776 where: bonds (distance) C4'-P energy: -23.946 bonds (distance) P-C4' energy: -21.747 flat angles C4'-P-C4' energy: -27.916 flat angles P-C4'-P energy: -22.853 tors. eta vs tors. theta energy: -50.322 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -565.200273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.200273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.387594 (E_RNA) where: Base-Base interactions energy: -412.163 where: short stacking energy: -155.090 Base-Backbone interact. energy: -0.006 local terms energy: -153.282953 where: bonds (distance) C4'-P energy: -16.883 bonds (distance) P-C4' energy: -26.578 flat angles C4'-P-C4' energy: -35.689 flat angles P-C4'-P energy: -24.011 tors. eta vs tors. theta energy: -50.123 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.064 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -555.795138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.795138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.129293 (E_RNA) where: Base-Base interactions energy: -403.010 where: short stacking energy: -153.708 Base-Backbone interact. energy: -0.001 local terms energy: -154.187013 where: bonds (distance) C4'-P energy: -30.204 bonds (distance) P-C4' energy: -30.478 flat angles C4'-P-C4' energy: -25.399 flat angles P-C4'-P energy: -21.616 tors. eta vs tors. theta energy: -46.491 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.069 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -531.794340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.794340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.485973 (E_RNA) where: Base-Base interactions energy: -394.600 where: short stacking energy: -146.310 Base-Backbone interact. energy: -0.007 local terms energy: -137.879521 where: bonds (distance) C4'-P energy: -20.666 bonds (distance) P-C4' energy: -18.251 flat angles C4'-P-C4' energy: -32.291 flat angles P-C4'-P energy: -20.162 tors. eta vs tors. theta energy: -46.511 Dist. restrs. and SS energy: 0.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -492.805420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.805420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.709466 (E_RNA) where: Base-Base interactions energy: -360.347 where: short stacking energy: -139.810 Base-Backbone interact. energy: 0.810 local terms energy: -139.172993 where: bonds (distance) C4'-P energy: -28.357 bonds (distance) P-C4' energy: -30.886 flat angles C4'-P-C4' energy: -23.933 flat angles P-C4'-P energy: -17.157 tors. eta vs tors. theta energy: -38.840 Dist. restrs. and SS energy: 5.904 (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: 5 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -596.627095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.627095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.922048 (E_RNA) where: Base-Base interactions energy: -434.128 where: short stacking energy: -165.592 Base-Backbone interact. energy: -0.005 local terms energy: -162.788522 where: bonds (distance) C4'-P energy: -29.971 bonds (distance) P-C4' energy: -25.566 flat angles C4'-P-C4' energy: -31.461 flat angles P-C4'-P energy: -24.252 tors. eta vs tors. theta energy: -51.538 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -589.698268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.698268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.777028 (E_RNA) where: Base-Base interactions energy: -429.619 where: short stacking energy: -167.276 Base-Backbone interact. energy: -0.001 local terms energy: -160.156939 where: bonds (distance) C4'-P energy: -27.765 bonds (distance) P-C4' energy: -28.260 flat angles C4'-P-C4' energy: -30.628 flat angles P-C4'-P energy: -22.983 tors. eta vs tors. theta energy: -50.523 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: 3, replica: 9 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -589.079794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.079794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.308602 (E_RNA) where: Base-Base interactions energy: -424.404 where: short stacking energy: -160.374 Base-Backbone interact. energy: -0.002 local terms energy: -164.902201 where: bonds (distance) C4'-P energy: -25.779 bonds (distance) P-C4' energy: -31.586 flat angles C4'-P-C4' energy: -31.998 flat angles P-C4'-P energy: -25.502 tors. eta vs tors. theta energy: -50.037 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: 4, replica: 1 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -580.919183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.919183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.123642 (E_RNA) where: Base-Base interactions energy: -420.137 where: short stacking energy: -159.112 Base-Backbone interact. energy: -0.001 local terms energy: -160.985999 where: bonds (distance) C4'-P energy: -22.535 bonds (distance) P-C4' energy: -32.591 flat angles C4'-P-C4' energy: -29.101 flat angles P-C4'-P energy: -23.922 tors. eta vs tors. theta energy: -52.837 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: 7 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -573.343976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.343976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.530698 (E_RNA) where: Base-Base interactions energy: -428.779 where: short stacking energy: -164.001 Base-Backbone interact. energy: -0.004 local terms energy: -144.747795 where: bonds (distance) C4'-P energy: -27.020 bonds (distance) P-C4' energy: -12.298 flat angles C4'-P-C4' energy: -33.190 flat angles P-C4'-P energy: -22.731 tors. eta vs tors. theta energy: -49.509 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -564.025843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.025843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.485733 (E_RNA) where: Base-Base interactions energy: -416.172 where: short stacking energy: -155.540 Base-Backbone interact. energy: -0.015 local terms energy: -149.031478 where: bonds (distance) C4'-P energy: -24.466 bonds (distance) P-C4' energy: -19.622 flat angles C4'-P-C4' energy: -32.503 flat angles P-C4'-P energy: -24.648 tors. eta vs tors. theta energy: -47.792 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.733 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -554.064726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.064726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.532550 (E_RNA) where: Base-Base interactions energy: -404.962 where: short stacking energy: -150.338 Base-Backbone interact. energy: -0.009 local terms energy: -149.561350 where: bonds (distance) C4'-P energy: -24.653 bonds (distance) P-C4' energy: -27.378 flat angles C4'-P-C4' energy: -30.765 flat angles P-C4'-P energy: -18.367 tors. eta vs tors. theta energy: -48.397 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -565.603587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.603587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.965301 (E_RNA) where: Base-Base interactions energy: -410.594 where: short stacking energy: -152.134 Base-Backbone interact. energy: -0.006 local terms energy: -155.364570 where: bonds (distance) C4'-P energy: -23.837 bonds (distance) P-C4' energy: -22.026 flat angles C4'-P-C4' energy: -35.950 flat angles P-C4'-P energy: -21.837 tors. eta vs tors. theta energy: -51.714 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: 6 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -502.817860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.817860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.330036 (E_RNA) where: Base-Base interactions energy: -385.799 where: short stacking energy: -139.382 Base-Backbone interact. energy: 1.876 local terms energy: -119.406723 where: bonds (distance) C4'-P energy: -20.296 bonds (distance) P-C4' energy: -24.360 flat angles C4'-P-C4' energy: -18.995 flat angles P-C4'-P energy: -18.926 tors. eta vs tors. theta energy: -36.829 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -535.430910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.430910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.169350 (E_RNA) where: Base-Base interactions energy: -387.265 where: short stacking energy: -149.743 Base-Backbone interact. energy: -0.003 local terms energy: -148.902101 where: bonds (distance) C4'-P energy: -26.897 bonds (distance) P-C4' energy: -25.464 flat angles C4'-P-C4' energy: -31.433 flat angles P-C4'-P energy: -16.379 tors. eta vs tors. theta energy: -48.729 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -594.074658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.074658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.422738 (E_RNA) where: Base-Base interactions energy: -434.445 where: short stacking energy: -167.657 Base-Backbone interact. energy: -0.002 local terms energy: -159.976208 where: bonds (distance) C4'-P energy: -24.849 bonds (distance) P-C4' energy: -24.905 flat angles C4'-P-C4' energy: -34.221 flat angles P-C4'-P energy: -24.121 tors. eta vs tors. theta energy: -51.880 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -593.328693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.328693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.393809 (E_RNA) where: Base-Base interactions energy: -435.940 where: short stacking energy: -170.608 Base-Backbone interact. energy: -0.293 local terms energy: -157.160966 where: bonds (distance) C4'-P energy: -21.143 bonds (distance) P-C4' energy: -28.346 flat angles C4'-P-C4' energy: -32.457 flat angles P-C4'-P energy: -27.178 tors. eta vs tors. theta energy: -48.038 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -595.312719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.312719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.453699 (E_RNA) where: Base-Base interactions energy: -437.574 where: short stacking energy: -166.314 Base-Backbone interact. energy: -0.007 local terms energy: -157.873527 where: bonds (distance) C4'-P energy: -24.053 bonds (distance) P-C4' energy: -25.127 flat angles C4'-P-C4' energy: -34.358 flat angles P-C4'-P energy: -23.282 tors. eta vs tors. theta energy: -51.054 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -574.472874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.472874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.598820 (E_RNA) where: Base-Base interactions energy: -427.354 where: short stacking energy: -160.087 Base-Backbone interact. energy: -0.000 local terms energy: -147.243886 where: bonds (distance) C4'-P energy: -20.840 bonds (distance) P-C4' energy: -19.289 flat angles C4'-P-C4' energy: -32.834 flat angles P-C4'-P energy: -24.979 tors. eta vs tors. theta energy: -49.303 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -570.030411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.030411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.136496 (E_RNA) where: Base-Base interactions energy: -407.743 where: short stacking energy: -156.358 Base-Backbone interact. energy: -0.004 local terms energy: -162.388970 where: bonds (distance) C4'-P energy: -28.973 bonds (distance) P-C4' energy: -23.265 flat angles C4'-P-C4' energy: -33.649 flat angles P-C4'-P energy: -29.440 tors. eta vs tors. theta energy: -47.061 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: 3 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -564.476770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.476770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.863790 (E_RNA) where: Base-Base interactions energy: -414.894 where: short stacking energy: -154.276 Base-Backbone interact. energy: -0.001 local terms energy: -150.198073 where: bonds (distance) C4'-P energy: -23.616 bonds (distance) P-C4' energy: -18.745 flat angles C4'-P-C4' energy: -31.428 flat angles P-C4'-P energy: -24.123 tors. eta vs tors. theta energy: -52.287 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.230 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -557.773734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.773734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.036884 (E_RNA) where: Base-Base interactions energy: -405.546 where: short stacking energy: -157.639 Base-Backbone interact. energy: -0.588 local terms energy: -152.163670 where: bonds (distance) C4'-P energy: -19.491 bonds (distance) P-C4' energy: -26.733 flat angles C4'-P-C4' energy: -32.327 flat angles P-C4'-P energy: -23.912 tors. eta vs tors. theta energy: -49.700 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.261 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -567.732513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.732513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.894689 (E_RNA) where: Base-Base interactions energy: -412.145 where: short stacking energy: -149.929 Base-Backbone interact. energy: -0.001 local terms energy: -155.748706 where: bonds (distance) C4'-P energy: -22.686 bonds (distance) P-C4' energy: -27.631 flat angles C4'-P-C4' energy: -31.678 flat angles P-C4'-P energy: -23.502 tors. eta vs tors. theta energy: -50.252 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -493.447323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.447323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.037947 (E_RNA) where: Base-Base interactions energy: -374.302 where: short stacking energy: -139.669 Base-Backbone interact. energy: 2.131 local terms energy: -125.866548 where: bonds (distance) C4'-P energy: -21.512 bonds (distance) P-C4' energy: -22.663 flat angles C4'-P-C4' energy: -28.864 flat angles P-C4'-P energy: -15.678 tors. eta vs tors. theta energy: -37.149 Dist. restrs. and SS energy: 4.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -531.805398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.805398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.262386 (E_RNA) where: Base-Base interactions energy: -388.275 where: short stacking energy: -144.138 Base-Backbone interact. energy: -0.001 local terms energy: -144.004111 where: bonds (distance) C4'-P energy: -21.782 bonds (distance) P-C4' energy: -22.706 flat angles C4'-P-C4' energy: -33.406 flat angles P-C4'-P energy: -18.377 tors. eta vs tors. theta energy: -47.732 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.018 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -595.607136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.607136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.934890 (E_RNA) where: Base-Base interactions energy: -429.656 where: short stacking energy: -162.800 Base-Backbone interact. energy: -0.157 local terms energy: -166.122271 where: bonds (distance) C4'-P energy: -26.151 bonds (distance) P-C4' energy: -27.902 flat angles C4'-P-C4' energy: -32.768 flat angles P-C4'-P energy: -26.785 tors. eta vs tors. theta energy: -52.517 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -591.409793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.409793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.458752 (E_RNA) where: Base-Base interactions energy: -429.225 where: short stacking energy: -165.016 Base-Backbone interact. energy: -0.003 local terms energy: -162.230813 where: bonds (distance) C4'-P energy: -25.958 bonds (distance) P-C4' energy: -26.912 flat angles C4'-P-C4' energy: -34.840 flat angles P-C4'-P energy: -25.461 tors. eta vs tors. theta energy: -49.060 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -580.687872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.687872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.838218 (E_RNA) where: Base-Base interactions energy: -422.086 where: short stacking energy: -164.996 Base-Backbone interact. energy: -0.000 local terms energy: -158.752332 where: bonds (distance) C4'-P energy: -22.431 bonds (distance) P-C4' energy: -28.621 flat angles C4'-P-C4' energy: -31.899 flat angles P-C4'-P energy: -26.106 tors. eta vs tors. theta energy: -49.695 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -588.119714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.119714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.422715 (E_RNA) where: Base-Base interactions energy: -426.175 where: short stacking energy: -163.364 Base-Backbone interact. energy: -0.000 local terms energy: -162.247226 where: bonds (distance) C4'-P energy: -28.194 bonds (distance) P-C4' energy: -28.184 flat angles C4'-P-C4' energy: -32.225 flat angles P-C4'-P energy: -23.186 tors. eta vs tors. theta energy: -50.458 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -579.907045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.907045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.234029 (E_RNA) where: Base-Base interactions energy: -417.803 where: short stacking energy: -156.240 Base-Backbone interact. energy: -0.004 local terms energy: -162.426727 where: bonds (distance) C4'-P energy: -28.582 bonds (distance) P-C4' energy: -30.534 flat angles C4'-P-C4' energy: -31.459 flat angles P-C4'-P energy: -20.350 tors. eta vs tors. theta energy: -51.502 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -567.613828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.613828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.764410 (E_RNA) where: Base-Base interactions energy: -412.046 where: short stacking energy: -153.117 Base-Backbone interact. energy: -0.240 local terms energy: -156.444704 where: bonds (distance) C4'-P energy: -28.230 bonds (distance) P-C4' energy: -29.865 flat angles C4'-P-C4' energy: -29.470 flat angles P-C4'-P energy: -19.803 tors. eta vs tors. theta energy: -49.077 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.967 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -576.807037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.807037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.022342 (E_RNA) where: Base-Base interactions energy: -420.854 where: short stacking energy: -160.778 Base-Backbone interact. energy: 0.055 local terms energy: -156.223263 where: bonds (distance) C4'-P energy: -23.304 bonds (distance) P-C4' energy: -28.327 flat angles C4'-P-C4' energy: -31.838 flat angles P-C4'-P energy: -20.518 tors. eta vs tors. theta energy: -52.236 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -544.060028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.060028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.612409 (E_RNA) where: Base-Base interactions energy: -401.130 where: short stacking energy: -155.508 Base-Backbone interact. energy: -0.186 local terms energy: -143.733817 where: bonds (distance) C4'-P energy: -18.721 bonds (distance) P-C4' energy: -28.498 flat angles C4'-P-C4' energy: -31.232 flat angles P-C4'-P energy: -18.546 tors. eta vs tors. theta energy: -46.736 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.437 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -552.718446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.718446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.313578 (E_RNA) where: Base-Base interactions energy: -414.534 where: short stacking energy: -158.028 Base-Backbone interact. energy: -0.003 local terms energy: -138.777121 where: bonds (distance) C4'-P energy: -20.307 bonds (distance) P-C4' energy: -19.597 flat angles C4'-P-C4' energy: -29.488 flat angles P-C4'-P energy: -19.992 tors. eta vs tors. theta energy: -49.392 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: 10, replica: 6 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -514.742008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.742008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.444093 (E_RNA) where: Base-Base interactions energy: -375.214 where: short stacking energy: -131.035 Base-Backbone interact. energy: -0.319 local terms energy: -139.911279 where: bonds (distance) C4'-P energy: -30.129 bonds (distance) P-C4' energy: -19.083 flat angles C4'-P-C4' energy: -27.122 flat angles P-C4'-P energy: -22.779 tors. eta vs tors. theta energy: -40.798 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: 1, replica: 10 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -593.607002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.607002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.743919 (E_RNA) where: Base-Base interactions energy: -430.141 where: short stacking energy: -161.498 Base-Backbone interact. energy: 0.951 local terms energy: -164.554127 where: bonds (distance) C4'-P energy: -25.453 bonds (distance) P-C4' energy: -29.987 flat angles C4'-P-C4' energy: -35.145 flat angles P-C4'-P energy: -25.312 tors. eta vs tors. theta energy: -48.657 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -581.439132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.439132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.692628 (E_RNA) where: Base-Base interactions energy: -420.218 where: short stacking energy: -156.791 Base-Backbone interact. energy: -0.027 local terms energy: -161.448250 where: bonds (distance) C4'-P energy: -29.786 bonds (distance) P-C4' energy: -30.837 flat angles C4'-P-C4' energy: -28.639 flat angles P-C4'-P energy: -24.953 tors. eta vs tors. theta energy: -47.234 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -578.125884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.125884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.241369 (E_RNA) where: Base-Base interactions energy: -421.180 where: short stacking energy: -157.101 Base-Backbone interact. energy: -0.001 local terms energy: -157.059686 where: bonds (distance) C4'-P energy: -21.146 bonds (distance) P-C4' energy: -27.078 flat angles C4'-P-C4' energy: -31.689 flat angles P-C4'-P energy: -26.753 tors. eta vs tors. theta energy: -50.394 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -581.833703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.833703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.034166 (E_RNA) where: Base-Base interactions energy: -428.385 where: short stacking energy: -166.470 Base-Backbone interact. energy: -0.002 local terms energy: -153.646927 where: bonds (distance) C4'-P energy: -24.213 bonds (distance) P-C4' energy: -25.938 flat angles C4'-P-C4' energy: -30.072 flat angles P-C4'-P energy: -22.926 tors. eta vs tors. theta energy: -50.498 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: 5, replica: 9 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -573.619414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.619414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.903733 (E_RNA) where: Base-Base interactions energy: -425.272 where: short stacking energy: -161.526 Base-Backbone interact. energy: -0.001 local terms energy: -148.630765 where: bonds (distance) C4'-P energy: -24.622 bonds (distance) P-C4' energy: -25.443 flat angles C4'-P-C4' energy: -28.316 flat angles P-C4'-P energy: -21.039 tors. eta vs tors. theta energy: -49.212 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -567.191658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.191658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.345260 (E_RNA) where: Base-Base interactions energy: -416.771 where: short stacking energy: -162.678 Base-Backbone interact. energy: -0.212 local terms energy: -150.403035 where: bonds (distance) C4'-P energy: -28.173 bonds (distance) P-C4' energy: -17.455 flat angles C4'-P-C4' energy: -34.915 flat angles P-C4'-P energy: -20.318 tors. eta vs tors. theta energy: -49.542 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.041 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -552.092085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.092085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.682435 (E_RNA) where: Base-Base interactions energy: -405.665 where: short stacking energy: -154.834 Base-Backbone interact. energy: -0.018 local terms energy: -146.999616 where: bonds (distance) C4'-P energy: -23.618 bonds (distance) P-C4' energy: -18.822 flat angles C4'-P-C4' energy: -30.148 flat angles P-C4'-P energy: -24.647 tors. eta vs tors. theta energy: -49.764 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -554.093552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.093552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.390954 (E_RNA) where: Base-Base interactions energy: -411.927 where: short stacking energy: -156.729 Base-Backbone interact. energy: -0.016 local terms energy: -142.448604 where: bonds (distance) C4'-P energy: -26.292 bonds (distance) P-C4' energy: -22.890 flat angles C4'-P-C4' energy: -30.475 flat angles P-C4'-P energy: -12.757 tors. eta vs tors. theta energy: -50.034 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -534.956588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.956588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.281587 (E_RNA) where: Base-Base interactions energy: -396.780 where: short stacking energy: -143.589 Base-Backbone interact. energy: -0.450 local terms energy: -138.052102 where: bonds (distance) C4'-P energy: -18.034 bonds (distance) P-C4' energy: -21.796 flat angles C4'-P-C4' energy: -27.094 flat angles P-C4'-P energy: -22.512 tors. eta vs tors. theta energy: -48.616 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -487.474662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.474662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.940373 (E_RNA) where: Base-Base interactions energy: -378.891 where: short stacking energy: -138.102 Base-Backbone interact. energy: 1.285 local terms energy: -110.334625 where: bonds (distance) C4'-P energy: -11.051 bonds (distance) P-C4' energy: -19.410 flat angles C4'-P-C4' energy: -23.609 flat angles P-C4'-P energy: -20.021 tors. eta vs tors. theta energy: -36.243 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -600.387390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.387390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.468848 (E_RNA) where: Base-Base interactions energy: -432.845 where: short stacking energy: -167.327 Base-Backbone interact. energy: -0.004 local terms energy: -167.620254 where: bonds (distance) C4'-P energy: -29.252 bonds (distance) P-C4' energy: -26.509 flat angles C4'-P-C4' energy: -34.603 flat angles P-C4'-P energy: -26.216 tors. eta vs tors. theta energy: -51.040 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -592.068374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.068374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.152871 (E_RNA) where: Base-Base interactions energy: -434.069 where: short stacking energy: -164.829 Base-Backbone interact. energy: -0.008 local terms energy: -158.076329 where: bonds (distance) C4'-P energy: -27.566 bonds (distance) P-C4' energy: -31.224 flat angles C4'-P-C4' energy: -31.795 flat angles P-C4'-P energy: -19.220 tors. eta vs tors. theta energy: -48.271 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -588.087138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.087138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.417457 (E_RNA) where: Base-Base interactions energy: -428.644 where: short stacking energy: -166.310 Base-Backbone interact. energy: -0.001 local terms energy: -159.772259 where: bonds (distance) C4'-P energy: -25.912 bonds (distance) P-C4' energy: -25.266 flat angles C4'-P-C4' energy: -33.917 flat angles P-C4'-P energy: -26.653 tors. eta vs tors. theta energy: -48.025 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -570.627383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.627383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.030252 (E_RNA) where: Base-Base interactions energy: -420.509 where: short stacking energy: -157.636 Base-Backbone interact. energy: -0.017 local terms energy: -150.503952 where: bonds (distance) C4'-P energy: -28.296 bonds (distance) P-C4' energy: -19.176 flat angles C4'-P-C4' energy: -32.480 flat angles P-C4'-P energy: -20.616 tors. eta vs tors. theta energy: -49.936 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -565.359833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.359833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.027824 (E_RNA) where: Base-Base interactions energy: -414.907 where: short stacking energy: -156.308 Base-Backbone interact. energy: -0.216 local terms energy: -152.017794 where: bonds (distance) C4'-P energy: -26.762 bonds (distance) P-C4' energy: -25.566 flat angles C4'-P-C4' energy: -29.818 flat angles P-C4'-P energy: -18.687 tors. eta vs tors. theta energy: -51.185 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.113 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -564.175992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.175992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.379673 (E_RNA) where: Base-Base interactions energy: -419.550 where: short stacking energy: -160.122 Base-Backbone interact. energy: -0.003 local terms energy: -144.826950 where: bonds (distance) C4'-P energy: -19.885 bonds (distance) P-C4' energy: -26.124 flat angles C4'-P-C4' energy: -27.337 flat angles P-C4'-P energy: -22.348 tors. eta vs tors. theta energy: -49.133 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -555.797200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.797200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.187065 (E_RNA) where: Base-Base interactions energy: -415.999 where: short stacking energy: -161.365 Base-Backbone interact. energy: -0.003 local terms energy: -140.185977 where: bonds (distance) C4'-P energy: -24.599 bonds (distance) P-C4' energy: -14.250 flat angles C4'-P-C4' energy: -33.072 flat angles P-C4'-P energy: -18.530 tors. eta vs tors. theta energy: -49.734 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: 3 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -544.894706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.894706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.215693 (E_RNA) where: Base-Base interactions energy: -407.119 where: short stacking energy: -148.846 Base-Backbone interact. energy: -0.006 local terms energy: -138.091123 where: bonds (distance) C4'-P energy: -19.057 bonds (distance) P-C4' energy: -25.081 flat angles C4'-P-C4' energy: -28.535 flat angles P-C4'-P energy: -18.032 tors. eta vs tors. theta energy: -47.387 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -543.735019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.735019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.077186 (E_RNA) where: Base-Base interactions energy: -399.242 where: short stacking energy: -152.113 Base-Backbone interact. energy: -0.005 local terms energy: -144.829922 where: bonds (distance) C4'-P energy: -28.398 bonds (distance) P-C4' energy: -18.873 flat angles C4'-P-C4' energy: -29.637 flat angles P-C4'-P energy: -18.469 tors. eta vs tors. theta energy: -49.454 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -487.504700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.504700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.222329 (E_RNA) where: Base-Base interactions energy: -355.347 where: short stacking energy: -119.988 Base-Backbone interact. energy: -1.449 local terms energy: -132.425752 where: bonds (distance) C4'-P energy: -20.831 bonds (distance) P-C4' energy: -19.360 flat angles C4'-P-C4' energy: -32.368 flat angles P-C4'-P energy: -22.083 tors. eta vs tors. theta energy: -37.784 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: 1, replica: 10 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -594.221648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.221648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.386072 (E_RNA) where: Base-Base interactions energy: -435.129 where: short stacking energy: -166.391 Base-Backbone interact. energy: -0.001 local terms energy: -159.255681 where: bonds (distance) C4'-P energy: -28.604 bonds (distance) P-C4' energy: -24.994 flat angles C4'-P-C4' energy: -31.765 flat angles P-C4'-P energy: -24.835 tors. eta vs tors. theta energy: -49.057 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -589.075431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.075431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.268083 (E_RNA) where: Base-Base interactions energy: -426.734 where: short stacking energy: -158.181 Base-Backbone interact. energy: -0.122 local terms energy: -162.411973 where: bonds (distance) C4'-P energy: -25.257 bonds (distance) P-C4' energy: -29.717 flat angles C4'-P-C4' energy: -33.310 flat angles P-C4'-P energy: -24.579 tors. eta vs tors. theta energy: -49.550 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -583.792970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.792970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.921631 (E_RNA) where: Base-Base interactions energy: -428.033 where: short stacking energy: -163.026 Base-Backbone interact. energy: -0.001 local terms energy: -155.887851 where: bonds (distance) C4'-P energy: -25.358 bonds (distance) P-C4' energy: -21.566 flat angles C4'-P-C4' energy: -34.557 flat angles P-C4'-P energy: -22.269 tors. eta vs tors. theta energy: -52.139 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: 5 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -574.746385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.746385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.936547 (E_RNA) where: Base-Base interactions energy: -417.734 where: short stacking energy: -161.038 Base-Backbone interact. energy: -0.041 local terms energy: -157.161416 where: bonds (distance) C4'-P energy: -24.446 bonds (distance) P-C4' energy: -29.394 flat angles C4'-P-C4' energy: -31.571 flat angles P-C4'-P energy: -24.276 tors. eta vs tors. theta energy: -47.475 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -573.200599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.200599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.323969 (E_RNA) where: Base-Base interactions energy: -421.567 where: short stacking energy: -160.428 Base-Backbone interact. energy: 0.584 local terms energy: -153.097457 where: bonds (distance) C4'-P energy: -23.402 bonds (distance) P-C4' energy: -24.940 flat angles C4'-P-C4' energy: -30.662 flat angles P-C4'-P energy: -23.850 tors. eta vs tors. theta energy: -50.244 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.756 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -558.968332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.968332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.229171 (E_RNA) where: Base-Base interactions energy: -420.463 where: short stacking energy: -158.168 Base-Backbone interact. energy: -0.001 local terms energy: -138.765537 where: bonds (distance) C4'-P energy: -20.659 bonds (distance) P-C4' energy: -26.236 flat angles C4'-P-C4' energy: -26.452 flat angles P-C4'-P energy: -19.880 tors. eta vs tors. theta energy: -45.538 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: 4 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -543.740205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.740205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.080504 (E_RNA) where: Base-Base interactions energy: -394.460 where: short stacking energy: -152.753 Base-Backbone interact. energy: -0.322 local terms energy: -149.298336 where: bonds (distance) C4'-P energy: -24.769 bonds (distance) P-C4' energy: -25.728 flat angles C4'-P-C4' energy: -28.475 flat angles P-C4'-P energy: -25.142 tors. eta vs tors. theta energy: -45.185 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -539.978256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.978256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.384083 (E_RNA) where: Base-Base interactions energy: -407.107 where: short stacking energy: -153.356 Base-Backbone interact. energy: -0.003 local terms energy: -133.349399 where: bonds (distance) C4'-P energy: -22.928 bonds (distance) P-C4' energy: -18.078 flat angles C4'-P-C4' energy: -24.001 flat angles P-C4'-P energy: -23.196 tors. eta vs tors. theta energy: -45.146 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.076 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -544.509684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.509684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.937009 (E_RNA) where: Base-Base interactions energy: -393.965 where: short stacking energy: -142.684 Base-Backbone interact. energy: 0.749 local terms energy: -151.720534 where: bonds (distance) C4'-P energy: -28.769 bonds (distance) P-C4' energy: -26.501 flat angles C4'-P-C4' energy: -29.312 flat angles P-C4'-P energy: -19.506 tors. eta vs tors. theta energy: -47.633 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -478.205456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.205456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.138115 (E_RNA) where: Base-Base interactions energy: -348.153 where: short stacking energy: -126.893 Base-Backbone interact. energy: 0.373 local terms energy: -132.358162 where: bonds (distance) C4'-P energy: -16.662 bonds (distance) P-C4' energy: -26.913 flat angles C4'-P-C4' energy: -29.573 flat angles P-C4'-P energy: -22.380 tors. eta vs tors. theta energy: -36.829 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: 7 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -592.382128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.382128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.558408 (E_RNA) where: Base-Base interactions energy: -431.846 where: short stacking energy: -166.537 Base-Backbone interact. energy: -0.281 local terms energy: -160.431290 where: bonds (distance) C4'-P energy: -26.329 bonds (distance) P-C4' energy: -26.484 flat angles C4'-P-C4' energy: -33.419 flat angles P-C4'-P energy: -24.402 tors. eta vs tors. theta energy: -49.798 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -586.426426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.426426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.570525 (E_RNA) where: Base-Base interactions energy: -433.789 where: short stacking energy: -164.237 Base-Backbone interact. energy: -0.001 local terms energy: -152.780028 where: bonds (distance) C4'-P energy: -23.707 bonds (distance) P-C4' energy: -23.228 flat angles C4'-P-C4' energy: -30.877 flat angles P-C4'-P energy: -23.346 tors. eta vs tors. theta energy: -51.622 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -583.519389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.519389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.771629 (E_RNA) where: Base-Base interactions energy: -425.092 where: short stacking energy: -163.836 Base-Backbone interact. energy: -0.000 local terms energy: -158.679307 where: bonds (distance) C4'-P energy: -33.544 bonds (distance) P-C4' energy: -24.985 flat angles C4'-P-C4' energy: -30.244 flat angles P-C4'-P energy: -19.467 tors. eta vs tors. theta energy: -50.440 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -578.590551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.590551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.797946 (E_RNA) where: Base-Base interactions energy: -420.208 where: short stacking energy: -162.024 Base-Backbone interact. energy: -0.003 local terms energy: -158.586519 where: bonds (distance) C4'-P energy: -24.542 bonds (distance) P-C4' energy: -29.717 flat angles C4'-P-C4' energy: -29.527 flat angles P-C4'-P energy: -23.597 tors. eta vs tors. theta energy: -51.204 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -565.721673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.721673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.037894 (E_RNA) where: Base-Base interactions energy: -415.261 where: short stacking energy: -160.618 Base-Backbone interact. energy: 0.733 local terms energy: -151.509872 where: bonds (distance) C4'-P energy: -20.456 bonds (distance) P-C4' energy: -25.865 flat angles C4'-P-C4' energy: -34.215 flat angles P-C4'-P energy: -21.180 tors. eta vs tors. theta energy: -49.795 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -559.152086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.152086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.360819 (E_RNA) where: Base-Base interactions energy: -410.392 where: short stacking energy: -158.154 Base-Backbone interact. energy: -0.005 local terms energy: -148.964309 where: bonds (distance) C4'-P energy: -23.323 bonds (distance) P-C4' energy: -23.604 flat angles C4'-P-C4' energy: -28.960 flat angles P-C4'-P energy: -23.168 tors. eta vs tors. theta energy: -49.910 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -553.730493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.730493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.346495 (E_RNA) where: Base-Base interactions energy: -401.332 where: short stacking energy: -152.994 Base-Backbone interact. energy: -0.006 local terms energy: -153.008746 where: bonds (distance) C4'-P energy: -18.054 bonds (distance) P-C4' energy: -30.836 flat angles C4'-P-C4' energy: -34.598 flat angles P-C4'-P energy: -18.702 tors. eta vs tors. theta energy: -50.818 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: 8, replica: 4 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -548.131409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.131409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.632061 (E_RNA) where: Base-Base interactions energy: -397.486 where: short stacking energy: -151.914 Base-Backbone interact. energy: -0.003 local terms energy: -151.143008 where: bonds (distance) C4'-P energy: -22.186 bonds (distance) P-C4' energy: -29.956 flat angles C4'-P-C4' energy: -27.807 flat angles P-C4'-P energy: -21.001 tors. eta vs tors. theta energy: -50.194 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: 9, replica: 3 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -540.064064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.064064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.871916 (E_RNA) where: Base-Base interactions energy: -396.273 where: short stacking energy: -150.835 Base-Backbone interact. energy: -0.005 local terms energy: -144.593992 where: bonds (distance) C4'-P energy: -25.070 bonds (distance) P-C4' energy: -20.796 flat angles C4'-P-C4' energy: -31.556 flat angles P-C4'-P energy: -21.207 tors. eta vs tors. theta energy: -45.965 Dist. restrs. and SS energy: 0.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -479.281403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.281403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.220862 (E_RNA) where: Base-Base interactions energy: -350.286 where: short stacking energy: -123.425 Base-Backbone interact. energy: 0.076 local terms energy: -130.010525 where: bonds (distance) C4'-P energy: -23.125 bonds (distance) P-C4' energy: -27.598 flat angles C4'-P-C4' energy: -26.544 flat angles P-C4'-P energy: -15.897 tors. eta vs tors. theta energy: -36.846 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: 1, replica: 7 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -593.187957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.187957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.335857 (E_RNA) where: Base-Base interactions energy: -431.995 where: short stacking energy: -165.063 Base-Backbone interact. energy: -0.001 local terms energy: -161.340486 where: bonds (distance) C4'-P energy: -24.293 bonds (distance) P-C4' energy: -27.468 flat angles C4'-P-C4' energy: -33.609 flat angles P-C4'-P energy: -26.153 tors. eta vs tors. theta energy: -49.818 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -597.217343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.217343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.303015 (E_RNA) where: Base-Base interactions energy: -432.800 where: short stacking energy: -163.710 Base-Backbone interact. energy: -0.000 local terms energy: -164.502448 where: bonds (distance) C4'-P energy: -26.769 bonds (distance) P-C4' energy: -27.433 flat angles C4'-P-C4' energy: -35.005 flat angles P-C4'-P energy: -24.956 tors. eta vs tors. theta energy: -50.339 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -585.431093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.431093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.519077 (E_RNA) where: Base-Base interactions energy: -415.352 where: short stacking energy: -161.943 Base-Backbone interact. energy: -0.008 local terms energy: -170.158694 where: bonds (distance) C4'-P energy: -30.255 bonds (distance) P-C4' energy: -34.805 flat angles C4'-P-C4' energy: -34.202 flat angles P-C4'-P energy: -22.121 tors. eta vs tors. theta energy: -48.776 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -578.937715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.937715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.048459 (E_RNA) where: Base-Base interactions energy: -425.731 where: short stacking energy: -164.296 Base-Backbone interact. energy: -0.011 local terms energy: -153.306195 where: bonds (distance) C4'-P energy: -22.631 bonds (distance) P-C4' energy: -28.171 flat angles C4'-P-C4' energy: -29.685 flat angles P-C4'-P energy: -20.940 tors. eta vs tors. theta energy: -51.879 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: 345 Temperature: 1.100000 Total energy: -569.803609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.803609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.097070 (E_RNA) where: Base-Base interactions energy: -409.319 where: short stacking energy: -160.560 Base-Backbone interact. energy: -0.001 local terms energy: -160.776918 where: bonds (distance) C4'-P energy: -23.348 bonds (distance) P-C4' energy: -26.371 flat angles C4'-P-C4' energy: -34.707 flat angles P-C4'-P energy: -24.607 tors. eta vs tors. theta energy: -51.744 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: 2 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -564.783567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.783567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.029008 (E_RNA) where: Base-Base interactions energy: -417.072 where: short stacking energy: -156.235 Base-Backbone interact. energy: -0.455 local terms energy: -147.501758 where: bonds (distance) C4'-P energy: -22.674 bonds (distance) P-C4' energy: -25.624 flat angles C4'-P-C4' energy: -28.613 flat angles P-C4'-P energy: -23.425 tors. eta vs tors. theta energy: -47.166 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: 8 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -563.446081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.446081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.889335 (E_RNA) where: Base-Base interactions energy: -416.406 where: short stacking energy: -160.429 Base-Backbone interact. energy: -0.001 local terms energy: -147.481655 where: bonds (distance) C4'-P energy: -19.241 bonds (distance) P-C4' energy: -28.082 flat angles C4'-P-C4' energy: -28.236 flat angles P-C4'-P energy: -24.071 tors. eta vs tors. theta energy: -47.852 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -562.351313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.351313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.829452 (E_RNA) where: Base-Base interactions energy: -404.517 where: short stacking energy: -155.405 Base-Backbone interact. energy: -0.617 local terms energy: -157.695762 where: bonds (distance) C4'-P energy: -24.967 bonds (distance) P-C4' energy: -30.343 flat angles C4'-P-C4' energy: -33.860 flat angles P-C4'-P energy: -21.870 tors. eta vs tors. theta energy: -46.656 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: 3 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -520.883474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.883474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.081094 (E_RNA) where: Base-Base interactions energy: -387.414 where: short stacking energy: -144.976 Base-Backbone interact. energy: -0.390 local terms energy: -133.277311 where: bonds (distance) C4'-P energy: -16.515 bonds (distance) P-C4' energy: -26.186 flat angles C4'-P-C4' energy: -28.001 flat angles P-C4'-P energy: -17.003 tors. eta vs tors. theta energy: -45.571 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -493.368580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.368580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.902309 (E_RNA) where: Base-Base interactions energy: -372.123 where: short stacking energy: -136.852 Base-Backbone interact. energy: -0.297 local terms energy: -122.482062 where: bonds (distance) C4'-P energy: -19.288 bonds (distance) P-C4' energy: -25.903 flat angles C4'-P-C4' energy: -23.068 flat angles P-C4'-P energy: -17.795 tors. eta vs tors. theta energy: -36.427 Dist. restrs. and SS energy: 1.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -598.846056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.846056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.178155 (E_RNA) where: Base-Base interactions energy: -428.490 where: short stacking energy: -168.267 Base-Backbone interact. energy: -0.001 local terms energy: -170.687409 where: bonds (distance) C4'-P energy: -28.015 bonds (distance) P-C4' energy: -30.230 flat angles C4'-P-C4' energy: -34.936 flat angles P-C4'-P energy: -26.697 tors. eta vs tors. theta energy: -50.810 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -596.147414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.147414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.309922 (E_RNA) where: Base-Base interactions energy: -426.474 where: short stacking energy: -162.659 Base-Backbone interact. energy: -0.002 local terms energy: -169.833652 where: bonds (distance) C4'-P energy: -31.381 bonds (distance) P-C4' energy: -28.226 flat angles C4'-P-C4' energy: -33.674 flat angles P-C4'-P energy: -25.198 tors. eta vs tors. theta energy: -51.355 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -586.897960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.897960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.228699 (E_RNA) where: Base-Base interactions energy: -423.707 where: short stacking energy: -160.894 Base-Backbone interact. energy: -0.017 local terms energy: -163.504145 where: bonds (distance) C4'-P energy: -25.744 bonds (distance) P-C4' energy: -28.416 flat angles C4'-P-C4' energy: -34.902 flat angles P-C4'-P energy: -22.911 tors. eta vs tors. theta energy: -51.531 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -576.731685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.731685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.840436 (E_RNA) where: Base-Base interactions energy: -418.061 where: short stacking energy: -152.625 Base-Backbone interact. energy: -0.042 local terms energy: -159.408890 where: bonds (distance) C4'-P energy: -28.753 bonds (distance) P-C4' energy: -27.695 flat angles C4'-P-C4' energy: -28.917 flat angles P-C4'-P energy: -23.713 tors. eta vs tors. theta energy: -50.331 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.671 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -561.855894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.855894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.090195 (E_RNA) where: Base-Base interactions energy: -421.181 where: short stacking energy: -162.275 Base-Backbone interact. energy: -0.003 local terms energy: -140.973511 where: bonds (distance) C4'-P energy: -18.165 bonds (distance) P-C4' energy: -24.586 flat angles C4'-P-C4' energy: -29.542 flat angles P-C4'-P energy: -19.181 tors. eta vs tors. theta energy: -49.500 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.068 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -575.915998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.915998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.227650 (E_RNA) where: Base-Base interactions energy: -418.671 where: short stacking energy: -154.565 Base-Backbone interact. energy: -0.004 local terms energy: -157.552655 where: bonds (distance) C4'-P energy: -25.129 bonds (distance) P-C4' energy: -27.084 flat angles C4'-P-C4' energy: -32.086 flat angles P-C4'-P energy: -22.223 tors. eta vs tors. theta energy: -51.032 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -564.432795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.432795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.806769 (E_RNA) where: Base-Base interactions energy: -404.623 where: short stacking energy: -159.780 Base-Backbone interact. energy: 0.132 local terms energy: -160.315337 where: bonds (distance) C4'-P energy: -23.937 bonds (distance) P-C4' energy: -28.219 flat angles C4'-P-C4' energy: -35.039 flat angles P-C4'-P energy: -24.233 tors. eta vs tors. theta energy: -48.886 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -559.462382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.462382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.288903 (E_RNA) where: Base-Base interactions energy: -406.492 where: short stacking energy: -160.696 Base-Backbone interact. energy: -0.013 local terms energy: -153.783234 where: bonds (distance) C4'-P energy: -28.425 bonds (distance) P-C4' energy: -21.862 flat angles C4'-P-C4' energy: -30.248 flat angles P-C4'-P energy: -23.442 tors. eta vs tors. theta energy: -49.806 Dist. restrs. and SS energy: 0.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -535.714049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.714049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.864764 (E_RNA) where: Base-Base interactions energy: -404.350 where: short stacking energy: -151.197 Base-Backbone interact. energy: -0.092 local terms energy: -131.423489 where: bonds (distance) C4'-P energy: -19.472 bonds (distance) P-C4' energy: -23.572 flat angles C4'-P-C4' energy: -26.642 flat angles P-C4'-P energy: -16.875 tors. eta vs tors. theta energy: -44.862 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: 10, replica: 6 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -471.857711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.857711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.839104 (E_RNA) where: Base-Base interactions energy: -348.572 where: short stacking energy: -129.191 Base-Backbone interact. energy: -0.067 local terms energy: -125.199853 where: bonds (distance) C4'-P energy: -21.702 bonds (distance) P-C4' energy: -23.208 flat angles C4'-P-C4' energy: -31.140 flat angles P-C4'-P energy: -12.215 tors. eta vs tors. theta energy: -36.936 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: 1, replica: 5 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -601.497532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.497532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.794067 (E_RNA) where: Base-Base interactions energy: -428.467 where: short stacking energy: -163.696 Base-Backbone interact. energy: -0.001 local terms energy: -173.327032 where: bonds (distance) C4'-P energy: -31.796 bonds (distance) P-C4' energy: -28.795 flat angles C4'-P-C4' energy: -34.123 flat angles P-C4'-P energy: -26.391 tors. eta vs tors. theta energy: -52.223 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -593.421555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.421555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.525750 (E_RNA) where: Base-Base interactions energy: -432.515 where: short stacking energy: -166.156 Base-Backbone interact. energy: -0.147 local terms energy: -160.864288 where: bonds (distance) C4'-P energy: -25.966 bonds (distance) P-C4' energy: -27.479 flat angles C4'-P-C4' energy: -30.661 flat angles P-C4'-P energy: -24.837 tors. eta vs tors. theta energy: -51.922 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -589.023111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.023111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.601202 (E_RNA) where: Base-Base interactions energy: -425.221 where: short stacking energy: -166.827 Base-Backbone interact. energy: -0.001 local terms energy: -164.378319 where: bonds (distance) C4'-P energy: -25.038 bonds (distance) P-C4' energy: -33.311 flat angles C4'-P-C4' energy: -34.791 flat angles P-C4'-P energy: -20.888 tors. eta vs tors. theta energy: -50.350 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -576.745037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.745037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.171150 (E_RNA) where: Base-Base interactions energy: -413.620 where: short stacking energy: -158.221 Base-Backbone interact. energy: -0.002 local terms energy: -163.548746 where: bonds (distance) C4'-P energy: -30.445 bonds (distance) P-C4' energy: -32.034 flat angles C4'-P-C4' energy: -31.029 flat angles P-C4'-P energy: -20.035 tors. eta vs tors. theta energy: -50.006 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -571.512057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.512057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.802091 (E_RNA) where: Base-Base interactions energy: -416.597 where: short stacking energy: -160.721 Base-Backbone interact. energy: -0.006 local terms energy: -155.199372 where: bonds (distance) C4'-P energy: -26.746 bonds (distance) P-C4' energy: -22.742 flat angles C4'-P-C4' energy: -32.250 flat angles P-C4'-P energy: -23.785 tors. eta vs tors. theta energy: -49.677 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -570.436508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.436508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.761092 (E_RNA) where: Base-Base interactions energy: -413.892 where: short stacking energy: -158.139 Base-Backbone interact. energy: -0.003 local terms energy: -157.578040 where: bonds (distance) C4'-P energy: -23.737 bonds (distance) P-C4' energy: -31.492 flat angles C4'-P-C4' energy: -31.121 flat angles P-C4'-P energy: -21.269 tors. eta vs tors. theta energy: -49.958 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.712 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -564.218220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.218220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.822895 (E_RNA) where: Base-Base interactions energy: -418.070 where: short stacking energy: -160.868 Base-Backbone interact. energy: -0.000 local terms energy: -146.752924 where: bonds (distance) C4'-P energy: -22.855 bonds (distance) P-C4' energy: -28.009 flat angles C4'-P-C4' energy: -27.340 flat angles P-C4'-P energy: -19.547 tors. eta vs tors. theta energy: -49.002 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -556.436953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.436953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.681839 (E_RNA) where: Base-Base interactions energy: -408.210 where: short stacking energy: -158.925 Base-Backbone interact. energy: -0.002 local terms energy: -148.469108 where: bonds (distance) C4'-P energy: -18.044 bonds (distance) P-C4' energy: -24.844 flat angles C4'-P-C4' energy: -29.832 flat angles P-C4'-P energy: -25.765 tors. eta vs tors. theta energy: -49.983 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: 3 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -536.518938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.518938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.724281 (E_RNA) where: Base-Base interactions energy: -401.675 where: short stacking energy: -151.774 Base-Backbone interact. energy: -0.006 local terms energy: -135.042418 where: bonds (distance) C4'-P energy: -24.907 bonds (distance) P-C4' energy: -17.600 flat angles C4'-P-C4' energy: -28.556 flat angles P-C4'-P energy: -18.642 tors. eta vs tors. theta energy: -45.337 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: 10, replica: 6 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -475.365537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.365537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.683285 (E_RNA) where: Base-Base interactions energy: -356.618 where: short stacking energy: -130.542 Base-Backbone interact. energy: 1.403 local terms energy: -123.468994 where: bonds (distance) C4'-P energy: -22.566 bonds (distance) P-C4' energy: -18.504 flat angles C4'-P-C4' energy: -26.244 flat angles P-C4'-P energy: -21.366 tors. eta vs tors. theta energy: -34.788 Dist. restrs. and SS energy: 3.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -598.752699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.752699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.771442 (E_RNA) where: Base-Base interactions energy: -438.552 where: short stacking energy: -168.217 Base-Backbone interact. energy: -0.057 local terms energy: -160.162426 where: bonds (distance) C4'-P energy: -28.073 bonds (distance) P-C4' energy: -25.559 flat angles C4'-P-C4' energy: -35.171 flat angles P-C4'-P energy: -19.386 tors. eta vs tors. theta energy: -51.974 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -596.379696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.379696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.821731 (E_RNA) where: Base-Base interactions energy: -435.138 where: short stacking energy: -163.320 Base-Backbone interact. energy: -0.002 local terms energy: -161.681627 where: bonds (distance) C4'-P energy: -27.362 bonds (distance) P-C4' energy: -29.610 flat angles C4'-P-C4' energy: -29.576 flat angles P-C4'-P energy: -23.787 tors. eta vs tors. theta energy: -51.348 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: 7 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -591.677091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.677091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.979353 (E_RNA) where: Base-Base interactions energy: -420.921 where: short stacking energy: -155.543 Base-Backbone interact. energy: -0.004 local terms energy: -171.055024 where: bonds (distance) C4'-P energy: -29.370 bonds (distance) P-C4' energy: -29.202 flat angles C4'-P-C4' energy: -34.598 flat angles P-C4'-P energy: -25.684 tors. eta vs tors. theta energy: -52.201 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -570.679655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.679655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.843144 (E_RNA) where: Base-Base interactions energy: -425.944 where: short stacking energy: -166.244 Base-Backbone interact. energy: -0.005 local terms energy: -144.893738 where: bonds (distance) C4'-P energy: -18.094 bonds (distance) P-C4' energy: -27.475 flat angles C4'-P-C4' energy: -31.546 flat angles P-C4'-P energy: -19.648 tors. eta vs tors. theta energy: -48.131 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: 5, replica: 8 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -580.060167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.060167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.256694 (E_RNA) where: Base-Base interactions energy: -415.242 where: short stacking energy: -159.695 Base-Backbone interact. energy: -0.239 local terms energy: -164.864551 where: bonds (distance) C4'-P energy: -27.626 bonds (distance) P-C4' energy: -27.348 flat angles C4'-P-C4' energy: -34.746 flat angles P-C4'-P energy: -23.105 tors. eta vs tors. theta energy: -52.039 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.089 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -566.396630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.396630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.776767 (E_RNA) where: Base-Base interactions energy: -415.524 where: short stacking energy: -158.069 Base-Backbone interact. energy: -0.008 local terms energy: -151.244560 where: bonds (distance) C4'-P energy: -28.737 bonds (distance) P-C4' energy: -21.284 flat angles C4'-P-C4' energy: -33.837 flat angles P-C4'-P energy: -19.574 tors. eta vs tors. theta energy: -47.812 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: 7, replica: 1 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -555.876920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.876920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.304413 (E_RNA) where: Base-Base interactions energy: -398.319 where: short stacking energy: -150.019 Base-Backbone interact. energy: -0.093 local terms energy: -157.892595 where: bonds (distance) C4'-P energy: -27.254 bonds (distance) P-C4' energy: -20.859 flat angles C4'-P-C4' energy: -31.286 flat angles P-C4'-P energy: -27.338 tors. eta vs tors. theta energy: -51.156 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -549.686583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.686583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.716690 (E_RNA) where: Base-Base interactions energy: -400.322 where: short stacking energy: -151.602 Base-Backbone interact. energy: -0.009 local terms energy: -150.385211 where: bonds (distance) C4'-P energy: -23.979 bonds (distance) P-C4' energy: -23.863 flat angles C4'-P-C4' energy: -33.095 flat angles P-C4'-P energy: -19.453 tors. eta vs tors. theta energy: -49.994 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: 9, replica: 3 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -528.396044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.396044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.693263 (E_RNA) where: Base-Base interactions energy: -391.606 where: short stacking energy: -152.257 Base-Backbone interact. energy: -0.013 local terms energy: -137.074182 where: bonds (distance) C4'-P energy: -20.292 bonds (distance) P-C4' energy: -25.017 flat angles C4'-P-C4' energy: -25.145 flat angles P-C4'-P energy: -20.863 tors. eta vs tors. theta energy: -45.757 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -427.187912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.187912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.601854 (E_RNA) where: Base-Base interactions energy: -314.228 where: short stacking energy: -115.543 Base-Backbone interact. energy: -0.739 local terms energy: -115.635172 where: bonds (distance) C4'-P energy: -20.696 bonds (distance) P-C4' energy: -23.858 flat angles C4'-P-C4' energy: -27.048 flat angles P-C4'-P energy: -13.652 tors. eta vs tors. theta energy: -30.381 Dist. restrs. and SS energy: 3.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -600.877630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.877630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.102757 (E_RNA) where: Base-Base interactions energy: -431.446 where: short stacking energy: -164.565 Base-Backbone interact. energy: -0.001 local terms energy: -169.656265 where: bonds (distance) C4'-P energy: -31.158 bonds (distance) P-C4' energy: -27.651 flat angles C4'-P-C4' energy: -34.153 flat angles P-C4'-P energy: -25.064 tors. eta vs tors. theta energy: -51.631 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: 7 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -586.528106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.528106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.784274 (E_RNA) where: Base-Base interactions energy: -424.123 where: short stacking energy: -166.223 Base-Backbone interact. energy: -0.033 local terms energy: -162.628732 where: bonds (distance) C4'-P energy: -28.513 bonds (distance) P-C4' energy: -30.831 flat angles C4'-P-C4' energy: -32.886 flat angles P-C4'-P energy: -21.100 tors. eta vs tors. theta energy: -49.298 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -582.873658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.873658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.222839 (E_RNA) where: Base-Base interactions energy: -423.689 where: short stacking energy: -162.952 Base-Backbone interact. energy: -0.001 local terms energy: -159.532276 where: bonds (distance) C4'-P energy: -28.893 bonds (distance) P-C4' energy: -27.342 flat angles C4'-P-C4' energy: -35.403 flat angles P-C4'-P energy: -20.511 tors. eta vs tors. theta energy: -47.382 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -572.708389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.708389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.901774 (E_RNA) where: Base-Base interactions energy: -419.913 where: short stacking energy: -156.365 Base-Backbone interact. energy: -0.003 local terms energy: -152.985249 where: bonds (distance) C4'-P energy: -28.842 bonds (distance) P-C4' energy: -24.827 flat angles C4'-P-C4' energy: -31.827 flat angles P-C4'-P energy: -19.156 tors. eta vs tors. theta energy: -48.332 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: 10 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -567.616433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.616433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.038993 (E_RNA) where: Base-Base interactions energy: -415.092 where: short stacking energy: -155.756 Base-Backbone interact. energy: -0.006 local terms energy: -152.940645 where: bonds (distance) C4'-P energy: -28.691 bonds (distance) P-C4' energy: -27.308 flat angles C4'-P-C4' energy: -26.839 flat angles P-C4'-P energy: -21.548 tors. eta vs tors. theta energy: -48.554 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -558.639235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.639235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.007050 (E_RNA) where: Base-Base interactions energy: -414.717 where: short stacking energy: -153.639 Base-Backbone interact. energy: -0.001 local terms energy: -144.288907 where: bonds (distance) C4'-P energy: -25.828 bonds (distance) P-C4' energy: -22.532 flat angles C4'-P-C4' energy: -28.975 flat angles P-C4'-P energy: -19.440 tors. eta vs tors. theta energy: -47.513 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -561.616713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.616713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.796866 (E_RNA) where: Base-Base interactions energy: -411.372 where: short stacking energy: -149.895 Base-Backbone interact. energy: -0.006 local terms energy: -150.419555 where: bonds (distance) C4'-P energy: -21.638 bonds (distance) P-C4' energy: -32.937 flat angles C4'-P-C4' energy: -28.621 flat angles P-C4'-P energy: -18.944 tors. eta vs tors. theta energy: -48.281 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -547.648163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.648163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.831657 (E_RNA) where: Base-Base interactions energy: -413.299 where: short stacking energy: -158.121 Base-Backbone interact. energy: -0.042 local terms energy: -134.491056 where: bonds (distance) C4'-P energy: -19.897 bonds (distance) P-C4' energy: -21.530 flat angles C4'-P-C4' energy: -30.925 flat angles P-C4'-P energy: -15.601 tors. eta vs tors. theta energy: -46.539 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: 9, replica: 3 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -535.611255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.611255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.017098 (E_RNA) where: Base-Base interactions energy: -409.903 where: short stacking energy: -158.444 Base-Backbone interact. energy: -0.242 local terms energy: -125.871697 where: bonds (distance) C4'-P energy: -13.396 bonds (distance) P-C4' energy: -18.721 flat angles C4'-P-C4' energy: -30.815 flat angles P-C4'-P energy: -16.380 tors. eta vs tors. theta energy: -46.559 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -469.865677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.865677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.153811 (E_RNA) where: Base-Base interactions energy: -355.282 where: short stacking energy: -133.522 Base-Backbone interact. energy: -0.762 local terms energy: -117.110308 where: bonds (distance) C4'-P energy: -24.704 bonds (distance) P-C4' energy: -23.462 flat angles C4'-P-C4' energy: -20.177 flat angles P-C4'-P energy: -11.547 tors. eta vs tors. theta energy: -37.221 Dist. restrs. and SS energy: 3.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -594.258996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.258996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.830609 (E_RNA) where: Base-Base interactions energy: -435.490 where: short stacking energy: -164.406 Base-Backbone interact. energy: -0.078 local terms energy: -159.262777 where: bonds (distance) C4'-P energy: -28.424 bonds (distance) P-C4' energy: -26.667 flat angles C4'-P-C4' energy: -31.588 flat angles P-C4'-P energy: -23.072 tors. eta vs tors. theta energy: -49.512 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -592.108264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.108264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.591694 (E_RNA) where: Base-Base interactions energy: -430.434 where: short stacking energy: -164.067 Base-Backbone interact. energy: -0.004 local terms energy: -162.153363 where: bonds (distance) C4'-P energy: -21.863 bonds (distance) P-C4' energy: -29.538 flat angles C4'-P-C4' energy: -32.248 flat angles P-C4'-P energy: -26.157 tors. eta vs tors. theta energy: -52.347 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -582.283653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.283653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.405014 (E_RNA) where: Base-Base interactions energy: -421.988 where: short stacking energy: -158.491 Base-Backbone interact. energy: -0.002 local terms energy: -160.414872 where: bonds (distance) C4'-P energy: -25.912 bonds (distance) P-C4' energy: -30.934 flat angles C4'-P-C4' energy: -30.139 flat angles P-C4'-P energy: -23.698 tors. eta vs tors. theta energy: -49.732 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -577.653707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.653707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.722530 (E_RNA) where: Base-Base interactions energy: -420.408 where: short stacking energy: -163.253 Base-Backbone interact. energy: -0.002 local terms energy: -157.312809 where: bonds (distance) C4'-P energy: -21.605 bonds (distance) P-C4' energy: -31.132 flat angles C4'-P-C4' energy: -33.128 flat angles P-C4'-P energy: -22.302 tors. eta vs tors. theta energy: -49.145 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -567.982203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.982203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.127428 (E_RNA) where: Base-Base interactions energy: -419.043 where: short stacking energy: -160.884 Base-Backbone interact. energy: -0.005 local terms energy: -149.079050 where: bonds (distance) C4'-P energy: -24.493 bonds (distance) P-C4' energy: -26.854 flat angles C4'-P-C4' energy: -31.393 flat angles P-C4'-P energy: -18.110 tors. eta vs tors. theta energy: -48.230 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: 1 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -565.541872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.541872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.766445 (E_RNA) where: Base-Base interactions energy: -416.997 where: short stacking energy: -163.619 Base-Backbone interact. energy: -0.002 local terms energy: -148.767765 where: bonds (distance) C4'-P energy: -15.738 bonds (distance) P-C4' energy: -28.227 flat angles C4'-P-C4' energy: -28.230 flat angles P-C4'-P energy: -27.331 tors. eta vs tors. theta energy: -49.242 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -553.373111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.373111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.665510 (E_RNA) where: Base-Base interactions energy: -403.938 where: short stacking energy: -152.831 Base-Backbone interact. energy: -0.002 local terms energy: -149.725469 where: bonds (distance) C4'-P energy: -24.823 bonds (distance) P-C4' energy: -26.520 flat angles C4'-P-C4' energy: -29.069 flat angles P-C4'-P energy: -20.713 tors. eta vs tors. theta energy: -48.601 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -562.708895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.708895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.763583 (E_RNA) where: Base-Base interactions energy: -404.890 where: short stacking energy: -150.152 Base-Backbone interact. energy: -0.012 local terms energy: -157.861498 where: bonds (distance) C4'-P energy: -29.568 bonds (distance) P-C4' energy: -21.751 flat angles C4'-P-C4' energy: -31.971 flat angles P-C4'-P energy: -23.811 tors. eta vs tors. theta energy: -50.760 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -534.676535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.676535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.017568 (E_RNA) where: Base-Base interactions energy: -403.676 where: short stacking energy: -151.205 Base-Backbone interact. energy: 0.523 local terms energy: -131.864629 where: bonds (distance) C4'-P energy: -18.049 bonds (distance) P-C4' energy: -19.648 flat angles C4'-P-C4' energy: -27.789 flat angles P-C4'-P energy: -18.138 tors. eta vs tors. theta energy: -48.240 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -480.032736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.032736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.000494 (E_RNA) where: Base-Base interactions energy: -343.623 where: short stacking energy: -127.413 Base-Backbone interact. energy: 1.785 local terms energy: -141.162942 where: bonds (distance) C4'-P energy: -25.051 bonds (distance) P-C4' energy: -27.312 flat angles C4'-P-C4' energy: -28.184 flat angles P-C4'-P energy: -24.597 tors. eta vs tors. theta energy: -36.020 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: 1, replica: 7 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -596.064364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.064364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.174179 (E_RNA) where: Base-Base interactions energy: -434.969 where: short stacking energy: -165.424 Base-Backbone interact. energy: -0.001 local terms energy: -161.204635 where: bonds (distance) C4'-P energy: -26.715 bonds (distance) P-C4' energy: -31.565 flat angles C4'-P-C4' energy: -28.957 flat angles P-C4'-P energy: -24.600 tors. eta vs tors. theta energy: -49.367 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -590.740829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.740829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.202357 (E_RNA) where: Base-Base interactions energy: -420.618 where: short stacking energy: -160.265 Base-Backbone interact. energy: -0.281 local terms energy: -170.303568 where: bonds (distance) C4'-P energy: -28.048 bonds (distance) P-C4' energy: -33.658 flat angles C4'-P-C4' energy: -32.149 flat angles P-C4'-P energy: -24.527 tors. eta vs tors. theta energy: -51.922 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -578.768704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.768704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.225976 (E_RNA) where: Base-Base interactions energy: -420.958 where: short stacking energy: -162.668 Base-Backbone interact. energy: -0.362 local terms energy: -157.905599 where: bonds (distance) C4'-P energy: -33.410 bonds (distance) P-C4' energy: -22.433 flat angles C4'-P-C4' energy: -29.165 flat angles P-C4'-P energy: -22.735 tors. eta vs tors. theta energy: -50.162 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: 4, replica: 5 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -576.522392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.522392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.829166 (E_RNA) where: Base-Base interactions energy: -421.075 where: short stacking energy: -162.812 Base-Backbone interact. energy: -0.001 local terms energy: -155.753183 where: bonds (distance) C4'-P energy: -25.792 bonds (distance) P-C4' energy: -31.114 flat angles C4'-P-C4' energy: -25.586 flat angles P-C4'-P energy: -22.918 tors. eta vs tors. theta energy: -50.343 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -573.385184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.385184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.721351 (E_RNA) where: Base-Base interactions energy: -418.657 where: short stacking energy: -160.381 Base-Backbone interact. energy: -0.290 local terms energy: -154.774276 where: bonds (distance) C4'-P energy: -26.992 bonds (distance) P-C4' energy: -28.488 flat angles C4'-P-C4' energy: -29.697 flat angles P-C4'-P energy: -19.647 tors. eta vs tors. theta energy: -49.950 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -562.810028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.810028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.463878 (E_RNA) where: Base-Base interactions energy: -414.350 where: short stacking energy: -157.889 Base-Backbone interact. energy: -0.211 local terms energy: -149.557038 where: bonds (distance) C4'-P energy: -22.038 bonds (distance) P-C4' energy: -26.441 flat angles C4'-P-C4' energy: -28.937 flat angles P-C4'-P energy: -26.092 tors. eta vs tors. theta energy: -46.048 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.655 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -579.116232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.116232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.394384 (E_RNA) where: Base-Base interactions energy: -418.822 where: short stacking energy: -157.458 Base-Backbone interact. energy: -0.002 local terms energy: -160.569830 where: bonds (distance) C4'-P energy: -29.364 bonds (distance) P-C4' energy: -28.924 flat angles C4'-P-C4' energy: -28.786 flat angles P-C4'-P energy: -24.688 tors. eta vs tors. theta energy: -48.808 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -551.628609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.628609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.174074 (E_RNA) where: Base-Base interactions energy: -412.124 where: short stacking energy: -151.599 Base-Backbone interact. energy: -0.005 local terms energy: -140.044344 where: bonds (distance) C4'-P energy: -24.246 bonds (distance) P-C4' energy: -24.404 flat angles C4'-P-C4' energy: -22.346 flat angles P-C4'-P energy: -20.431 tors. eta vs tors. theta energy: -48.617 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: 3 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -529.680641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.680641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.164149 (E_RNA) where: Base-Base interactions energy: -396.446 where: short stacking energy: -149.586 Base-Backbone interact. energy: -0.001 local terms energy: -133.716577 where: bonds (distance) C4'-P energy: -20.083 bonds (distance) P-C4' energy: -23.657 flat angles C4'-P-C4' energy: -28.433 flat angles P-C4'-P energy: -16.374 tors. eta vs tors. theta energy: -45.169 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -477.836030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.836030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.035312 (E_RNA) where: Base-Base interactions energy: -348.388 where: short stacking energy: -125.482 Base-Backbone interact. energy: -0.019 local terms energy: -131.627585 where: bonds (distance) C4'-P energy: -22.169 bonds (distance) P-C4' energy: -26.543 flat angles C4'-P-C4' energy: -25.005 flat angles P-C4'-P energy: -18.796 tors. eta vs tors. theta energy: -39.115 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: 9 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -596.689229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.689229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.715571 (E_RNA) where: Base-Base interactions energy: -435.417 where: short stacking energy: -165.339 Base-Backbone interact. energy: -0.001 local terms energy: -161.298292 where: bonds (distance) C4'-P energy: -25.141 bonds (distance) P-C4' energy: -25.771 flat angles C4'-P-C4' energy: -34.118 flat angles P-C4'-P energy: -25.725 tors. eta vs tors. theta energy: -50.543 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -590.884368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.884368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.173300 (E_RNA) where: Base-Base interactions energy: -429.575 where: short stacking energy: -159.966 Base-Backbone interact. energy: -0.001 local terms energy: -161.597262 where: bonds (distance) C4'-P energy: -24.366 bonds (distance) P-C4' energy: -31.555 flat angles C4'-P-C4' energy: -32.623 flat angles P-C4'-P energy: -24.383 tors. eta vs tors. theta energy: -48.670 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: 3, replica: 5 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -580.727091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.727091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.817425 (E_RNA) where: Base-Base interactions energy: -423.066 where: short stacking energy: -161.091 Base-Backbone interact. energy: -0.013 local terms energy: -157.738747 where: bonds (distance) C4'-P energy: -26.450 bonds (distance) P-C4' energy: -26.242 flat angles C4'-P-C4' energy: -33.761 flat angles P-C4'-P energy: -21.306 tors. eta vs tors. theta energy: -49.979 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -577.076935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.076935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.257333 (E_RNA) where: Base-Base interactions energy: -417.848 where: short stacking energy: -161.885 Base-Backbone interact. energy: -0.001 local terms energy: -159.408732 where: bonds (distance) C4'-P energy: -29.593 bonds (distance) P-C4' energy: -27.498 flat angles C4'-P-C4' energy: -29.802 flat angles P-C4'-P energy: -22.553 tors. eta vs tors. theta energy: -49.963 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -575.991606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.991606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.291230 (E_RNA) where: Base-Base interactions energy: -414.361 where: short stacking energy: -160.331 Base-Backbone interact. energy: -0.292 local terms energy: -162.266753 where: bonds (distance) C4'-P energy: -28.252 bonds (distance) P-C4' energy: -27.925 flat angles C4'-P-C4' energy: -32.077 flat angles P-C4'-P energy: -22.578 tors. eta vs tors. theta energy: -51.434 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.628 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -559.578507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.578507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.861306 (E_RNA) where: Base-Base interactions energy: -420.041 where: short stacking energy: -157.185 Base-Backbone interact. energy: -0.000 local terms energy: -139.819786 where: bonds (distance) C4'-P energy: -20.501 bonds (distance) P-C4' energy: -24.788 flat angles C4'-P-C4' energy: -29.480 flat angles P-C4'-P energy: -17.459 tors. eta vs tors. theta energy: -47.591 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -567.438968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.438968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.670482 (E_RNA) where: Base-Base interactions energy: -411.120 where: short stacking energy: -155.906 Base-Backbone interact. energy: -0.005 local terms energy: -156.545378 where: bonds (distance) C4'-P energy: -25.758 bonds (distance) P-C4' energy: -27.125 flat angles C4'-P-C4' energy: -33.928 flat angles P-C4'-P energy: -19.220 tors. eta vs tors. theta energy: -50.514 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -560.732657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.732657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.826284 (E_RNA) where: Base-Base interactions energy: -417.423 where: short stacking energy: -162.110 Base-Backbone interact. energy: -0.003 local terms energy: -143.400543 where: bonds (distance) C4'-P energy: -18.330 bonds (distance) P-C4' energy: -27.115 flat angles C4'-P-C4' energy: -29.071 flat angles P-C4'-P energy: -20.551 tors. eta vs tors. theta energy: -48.333 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -534.411830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.411830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.554282 (E_RNA) where: Base-Base interactions energy: -399.729 where: short stacking energy: -145.790 Base-Backbone interact. energy: -0.305 local terms energy: -134.519980 where: bonds (distance) C4'-P energy: -13.199 bonds (distance) P-C4' energy: -23.645 flat angles C4'-P-C4' energy: -26.183 flat angles P-C4'-P energy: -23.635 tors. eta vs tors. theta energy: -47.858 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -470.194381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.194381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.799374 (E_RNA) where: Base-Base interactions energy: -350.306 where: short stacking energy: -122.909 Base-Backbone interact. energy: -0.592 local terms energy: -120.901457 where: bonds (distance) C4'-P energy: -17.683 bonds (distance) P-C4' energy: -22.653 flat angles C4'-P-C4' energy: -24.944 flat angles P-C4'-P energy: -18.298 tors. eta vs tors. theta energy: -37.324 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: 1, replica: 9 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -593.659199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.659199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.764535 (E_RNA) where: Base-Base interactions energy: -430.061 where: short stacking energy: -166.741 Base-Backbone interact. energy: -0.002 local terms energy: -163.702131 where: bonds (distance) C4'-P energy: -27.171 bonds (distance) P-C4' energy: -27.765 flat angles C4'-P-C4' energy: -34.440 flat angles P-C4'-P energy: -23.184 tors. eta vs tors. theta energy: -51.142 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -589.672395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.672395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.952363 (E_RNA) where: Base-Base interactions energy: -424.773 where: short stacking energy: -158.571 Base-Backbone interact. energy: -0.002 local terms energy: -165.177244 where: bonds (distance) C4'-P energy: -25.598 bonds (distance) P-C4' energy: -28.802 flat angles C4'-P-C4' energy: -34.149 flat angles P-C4'-P energy: -25.205 tors. eta vs tors. theta energy: -51.422 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -585.387826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.387826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.656036 (E_RNA) where: Base-Base interactions energy: -424.213 where: short stacking energy: -160.834 Base-Backbone interact. energy: -0.001 local terms energy: -161.442267 where: bonds (distance) C4'-P energy: -26.341 bonds (distance) P-C4' energy: -28.466 flat angles C4'-P-C4' energy: -31.709 flat angles P-C4'-P energy: -25.542 tors. eta vs tors. theta energy: -49.384 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -573.257823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.257823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.499620 (E_RNA) where: Base-Base interactions energy: -415.425 where: short stacking energy: -161.042 Base-Backbone interact. energy: -0.007 local terms energy: -158.262380 where: bonds (distance) C4'-P energy: -23.843 bonds (distance) P-C4' energy: -25.996 flat angles C4'-P-C4' energy: -34.572 flat angles P-C4'-P energy: -24.866 tors. eta vs tors. theta energy: -48.985 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.194 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -572.484771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.484771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.013532 (E_RNA) where: Base-Base interactions energy: -413.828 where: short stacking energy: -163.362 Base-Backbone interact. energy: -0.010 local terms energy: -159.175126 where: bonds (distance) C4'-P energy: -26.383 bonds (distance) P-C4' energy: -29.112 flat angles C4'-P-C4' energy: -29.171 flat angles P-C4'-P energy: -24.423 tors. eta vs tors. theta energy: -50.085 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -574.855991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.855991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.104304 (E_RNA) where: Base-Base interactions energy: -415.868 where: short stacking energy: -159.076 Base-Backbone interact. energy: -0.293 local terms energy: -158.942968 where: bonds (distance) C4'-P energy: -23.299 bonds (distance) P-C4' energy: -30.705 flat angles C4'-P-C4' energy: -32.295 flat angles P-C4'-P energy: -23.436 tors. eta vs tors. theta energy: -49.208 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: 10 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -559.934481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.934481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.241542 (E_RNA) where: Base-Base interactions energy: -407.212 where: short stacking energy: -154.023 Base-Backbone interact. energy: -0.001 local terms energy: -153.029206 where: bonds (distance) C4'-P energy: -22.915 bonds (distance) P-C4' energy: -26.020 flat angles C4'-P-C4' energy: -33.825 flat angles P-C4'-P energy: -22.710 tors. eta vs tors. theta energy: -47.558 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: 8, replica: 1 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -546.131541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.131541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.502002 (E_RNA) where: Base-Base interactions energy: -402.859 where: short stacking energy: -152.327 Base-Backbone interact. energy: -0.001 local terms energy: -143.641235 where: bonds (distance) C4'-P energy: -18.249 bonds (distance) P-C4' energy: -21.766 flat angles C4'-P-C4' energy: -30.321 flat angles P-C4'-P energy: -24.346 tors. eta vs tors. theta energy: -48.958 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: 3 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -525.889442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.889442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.105354 (E_RNA) where: Base-Base interactions energy: -395.528 where: short stacking energy: -140.411 Base-Backbone interact. energy: -0.133 local terms energy: -130.444459 where: bonds (distance) C4'-P energy: -21.619 bonds (distance) P-C4' energy: -18.545 flat angles C4'-P-C4' energy: -27.761 flat angles P-C4'-P energy: -16.743 tors. eta vs tors. theta energy: -45.776 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -461.423875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.423875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.167608 (E_RNA) where: Base-Base interactions energy: -331.774 where: short stacking energy: -117.969 Base-Backbone interact. energy: -1.094 local terms energy: -129.299194 where: bonds (distance) C4'-P energy: -26.185 bonds (distance) P-C4' energy: -26.457 flat angles C4'-P-C4' energy: -22.739 flat angles P-C4'-P energy: -18.818 tors. eta vs tors. theta energy: -35.100 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: 7 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -598.809228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.809228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.131680 (E_RNA) where: Base-Base interactions energy: -426.442 where: short stacking energy: -160.198 Base-Backbone interact. energy: -0.000 local terms energy: -172.689759 where: bonds (distance) C4'-P energy: -29.199 bonds (distance) P-C4' energy: -33.482 flat angles C4'-P-C4' energy: -33.411 flat angles P-C4'-P energy: -24.620 tors. eta vs tors. theta energy: -51.978 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -590.588661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.588661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.787433 (E_RNA) where: Base-Base interactions energy: -428.566 where: short stacking energy: -161.662 Base-Backbone interact. energy: -0.004 local terms energy: -162.217853 where: bonds (distance) C4'-P energy: -22.418 bonds (distance) P-C4' energy: -29.150 flat angles C4'-P-C4' energy: -31.594 flat angles P-C4'-P energy: -28.108 tors. eta vs tors. theta energy: -50.947 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -569.464808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.464808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.525015 (E_RNA) where: Base-Base interactions energy: -422.159 where: short stacking energy: -155.404 Base-Backbone interact. energy: -0.003 local terms energy: -147.362762 where: bonds (distance) C4'-P energy: -20.394 bonds (distance) P-C4' energy: -28.541 flat angles C4'-P-C4' energy: -30.445 flat angles P-C4'-P energy: -19.308 tors. eta vs tors. theta energy: -48.676 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -575.524057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.524057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.907151 (E_RNA) where: Base-Base interactions energy: -418.849 where: short stacking energy: -163.303 Base-Backbone interact. energy: -0.004 local terms energy: -157.053592 where: bonds (distance) C4'-P energy: -22.450 bonds (distance) P-C4' energy: -26.668 flat angles C4'-P-C4' energy: -32.109 flat angles P-C4'-P energy: -24.758 tors. eta vs tors. theta energy: -51.069 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -572.587198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.587198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.856620 (E_RNA) where: Base-Base interactions energy: -408.157 where: short stacking energy: -151.164 Base-Backbone interact. energy: -0.001 local terms energy: -164.912134 where: bonds (distance) C4'-P energy: -31.634 bonds (distance) P-C4' energy: -28.594 flat angles C4'-P-C4' energy: -33.844 flat angles P-C4'-P energy: -20.070 tors. eta vs tors. theta energy: -50.771 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.213 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -574.043376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.043376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.384082 (E_RNA) where: Base-Base interactions energy: -414.486 where: short stacking energy: -156.923 Base-Backbone interact. energy: -0.213 local terms energy: -159.684808 where: bonds (distance) C4'-P energy: -27.960 bonds (distance) P-C4' energy: -25.461 flat angles C4'-P-C4' energy: -34.442 flat angles P-C4'-P energy: -24.392 tors. eta vs tors. theta energy: -47.430 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -553.016116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.016116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.603004 (E_RNA) where: Base-Base interactions energy: -405.805 where: short stacking energy: -153.431 Base-Backbone interact. energy: -0.001 local terms energy: -147.797144 where: bonds (distance) C4'-P energy: -23.630 bonds (distance) P-C4' energy: -25.468 flat angles C4'-P-C4' energy: -28.906 flat angles P-C4'-P energy: -20.606 tors. eta vs tors. theta energy: -49.187 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: 8, replica: 1 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -557.421605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.421605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.949121 (E_RNA) where: Base-Base interactions energy: -410.644 where: short stacking energy: -151.105 Base-Backbone interact. energy: -0.001 local terms energy: -147.304418 where: bonds (distance) C4'-P energy: -21.610 bonds (distance) P-C4' energy: -26.670 flat angles C4'-P-C4' energy: -30.453 flat angles P-C4'-P energy: -20.385 tors. eta vs tors. theta energy: -48.187 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -507.733226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.733226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.576229 (E_RNA) where: Base-Base interactions energy: -371.791 where: short stacking energy: -143.126 Base-Backbone interact. energy: -0.003 local terms energy: -136.781818 where: bonds (distance) C4'-P energy: -18.957 bonds (distance) P-C4' energy: -27.582 flat angles C4'-P-C4' energy: -24.308 flat angles P-C4'-P energy: -19.680 tors. eta vs tors. theta energy: -46.255 Dist. restrs. and SS energy: 0.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -492.541276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.541276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.178099 (E_RNA) where: Base-Base interactions energy: -362.704 where: short stacking energy: -134.844 Base-Backbone interact. energy: -1.342 local terms energy: -129.132744 where: bonds (distance) C4'-P energy: -17.992 bonds (distance) P-C4' energy: -29.013 flat angles C4'-P-C4' energy: -29.064 flat angles P-C4'-P energy: -15.206 tors. eta vs tors. theta energy: -37.858 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -602.959080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.959080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.998082 (E_RNA) where: Base-Base interactions energy: -433.472 where: short stacking energy: -165.117 Base-Backbone interact. energy: -0.001 local terms energy: -169.525225 where: bonds (distance) C4'-P energy: -28.509 bonds (distance) P-C4' energy: -32.220 flat angles C4'-P-C4' energy: -31.626 flat angles P-C4'-P energy: -27.670 tors. eta vs tors. theta energy: -49.501 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -592.341931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.341931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.814628 (E_RNA) where: Base-Base interactions energy: -436.802 where: short stacking energy: -170.701 Base-Backbone interact. energy: 0.085 local terms energy: -156.097853 where: bonds (distance) C4'-P energy: -17.794 bonds (distance) P-C4' energy: -29.405 flat angles C4'-P-C4' energy: -35.651 flat angles P-C4'-P energy: -22.381 tors. eta vs tors. theta energy: -50.867 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -570.589735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.589735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.941420 (E_RNA) where: Base-Base interactions energy: -422.795 where: short stacking energy: -158.399 Base-Backbone interact. energy: -0.006 local terms energy: -148.140205 where: bonds (distance) C4'-P energy: -20.518 bonds (distance) P-C4' energy: -25.316 flat angles C4'-P-C4' energy: -28.971 flat angles P-C4'-P energy: -25.530 tors. eta vs tors. theta energy: -47.804 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: 355 Temperature: 1.050000 Total energy: -581.540308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.540308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.801220 (E_RNA) where: Base-Base interactions energy: -421.078 where: short stacking energy: -164.201 Base-Backbone interact. energy: -0.008 local terms energy: -163.392594 where: bonds (distance) C4'-P energy: -24.115 bonds (distance) P-C4' energy: -26.219 flat angles C4'-P-C4' energy: -33.699 flat angles P-C4'-P energy: -26.640 tors. eta vs tors. theta energy: -52.719 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.677 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -583.247267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.247267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.040594 (E_RNA) where: Base-Base interactions energy: -426.991 where: short stacking energy: -169.358 Base-Backbone interact. energy: -0.001 local terms energy: -157.048588 where: bonds (distance) C4'-P energy: -22.173 bonds (distance) P-C4' energy: -26.952 flat angles C4'-P-C4' energy: -34.126 flat angles P-C4'-P energy: -23.283 tors. eta vs tors. theta energy: -50.516 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: 6, replica: 10 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -545.740906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.740906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.073066 (E_RNA) where: Base-Base interactions energy: -405.556 where: short stacking energy: -156.065 Base-Backbone interact. energy: -0.005 local terms energy: -140.512306 where: bonds (distance) C4'-P energy: -24.075 bonds (distance) P-C4' energy: -24.160 flat angles C4'-P-C4' energy: -26.666 flat angles P-C4'-P energy: -18.049 tors. eta vs tors. theta energy: -47.562 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -554.540608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.540608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.802359 (E_RNA) where: Base-Base interactions energy: -418.307 where: short stacking energy: -152.091 Base-Backbone interact. energy: -0.002 local terms energy: -136.494073 where: bonds (distance) C4'-P energy: -23.266 bonds (distance) P-C4' energy: -18.387 flat angles C4'-P-C4' energy: -25.078 flat angles P-C4'-P energy: -22.146 tors. eta vs tors. theta energy: -47.617 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -551.616080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.616080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.865996 (E_RNA) where: Base-Base interactions energy: -406.995 where: short stacking energy: -157.096 Base-Backbone interact. energy: -0.001 local terms energy: -144.869814 where: bonds (distance) C4'-P energy: -25.471 bonds (distance) P-C4' energy: -11.434 flat angles C4'-P-C4' energy: -32.205 flat angles P-C4'-P energy: -25.403 tors. eta vs tors. theta energy: -50.357 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -517.869127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.869127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.346935 (E_RNA) where: Base-Base interactions energy: -378.240 where: short stacking energy: -135.104 Base-Backbone interact. energy: -0.585 local terms energy: -139.522203 where: bonds (distance) C4'-P energy: -29.137 bonds (distance) P-C4' energy: -27.948 flat angles C4'-P-C4' energy: -25.100 flat angles P-C4'-P energy: -15.687 tors. eta vs tors. theta energy: -41.650 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -489.235525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.235525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.903983 (E_RNA) where: Base-Base interactions energy: -355.719 where: short stacking energy: -126.583 Base-Backbone interact. energy: 3.489 local terms energy: -137.674254 where: bonds (distance) C4'-P energy: -25.292 bonds (distance) P-C4' energy: -21.895 flat angles C4'-P-C4' energy: -31.449 flat angles P-C4'-P energy: -20.434 tors. eta vs tors. theta energy: -38.604 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: 9 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -594.912524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.912524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.252799 (E_RNA) where: Base-Base interactions energy: -428.553 where: short stacking energy: -160.279 Base-Backbone interact. energy: -0.158 local terms energy: -166.542001 where: bonds (distance) C4'-P energy: -31.276 bonds (distance) P-C4' energy: -26.518 flat angles C4'-P-C4' energy: -32.617 flat angles P-C4'-P energy: -24.349 tors. eta vs tors. theta energy: -51.781 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: 7 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -588.663064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.663064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.712887 (E_RNA) where: Base-Base interactions energy: -432.443 where: short stacking energy: -165.988 Base-Backbone interact. energy: -0.002 local terms energy: -156.267894 where: bonds (distance) C4'-P energy: -21.376 bonds (distance) P-C4' energy: -29.608 flat angles C4'-P-C4' energy: -31.230 flat angles P-C4'-P energy: -24.051 tors. eta vs tors. theta energy: -50.002 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -582.253888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.253888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.340156 (E_RNA) where: Base-Base interactions energy: -430.740 where: short stacking energy: -164.058 Base-Backbone interact. energy: -0.002 local terms energy: -151.598502 where: bonds (distance) C4'-P energy: -26.192 bonds (distance) P-C4' energy: -16.415 flat angles C4'-P-C4' energy: -33.448 flat angles P-C4'-P energy: -27.441 tors. eta vs tors. theta energy: -48.103 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -571.234128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.234128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.301518 (E_RNA) where: Base-Base interactions energy: -421.528 where: short stacking energy: -159.438 Base-Backbone interact. energy: -0.002 local terms energy: -149.772385 where: bonds (distance) C4'-P energy: -23.721 bonds (distance) P-C4' energy: -23.450 flat angles C4'-P-C4' energy: -30.572 flat angles P-C4'-P energy: -24.823 tors. eta vs tors. theta energy: -47.207 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -572.783333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.783333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.907137 (E_RNA) where: Base-Base interactions energy: -425.396 where: short stacking energy: -164.975 Base-Backbone interact. energy: -0.000 local terms energy: -147.510679 where: bonds (distance) C4'-P energy: -27.970 bonds (distance) P-C4' energy: -21.073 flat angles C4'-P-C4' energy: -27.680 flat angles P-C4'-P energy: -21.308 tors. eta vs tors. theta energy: -49.480 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -563.629945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.629945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.766015 (E_RNA) where: Base-Base interactions energy: -414.965 where: short stacking energy: -162.719 Base-Backbone interact. energy: -0.001 local terms energy: -148.799760 where: bonds (distance) C4'-P energy: -23.349 bonds (distance) P-C4' energy: -27.764 flat angles C4'-P-C4' energy: -28.782 flat angles P-C4'-P energy: -21.843 tors. eta vs tors. theta energy: -47.062 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -544.933565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.933565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.285406 (E_RNA) where: Base-Base interactions energy: -404.203 where: short stacking energy: -153.318 Base-Backbone interact. energy: -0.213 local terms energy: -140.870174 where: bonds (distance) C4'-P energy: -27.248 bonds (distance) P-C4' energy: -21.832 flat angles C4'-P-C4' energy: -28.080 flat angles P-C4'-P energy: -16.054 tors. eta vs tors. theta energy: -47.656 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -554.831264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.831264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.406731 (E_RNA) where: Base-Base interactions energy: -408.578 where: short stacking energy: -160.129 Base-Backbone interact. energy: -0.242 local terms energy: -146.587025 where: bonds (distance) C4'-P energy: -18.046 bonds (distance) P-C4' energy: -30.442 flat angles C4'-P-C4' energy: -29.229 flat angles P-C4'-P energy: -20.011 tors. eta vs tors. theta energy: -48.859 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -515.649164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.649164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.086124 (E_RNA) where: Base-Base interactions energy: -395.082 where: short stacking energy: -144.513 Base-Backbone interact. energy: 1.007 local terms energy: -122.011224 where: bonds (distance) C4'-P energy: -17.757 bonds (distance) P-C4' energy: -21.486 flat angles C4'-P-C4' energy: -23.431 flat angles P-C4'-P energy: -16.296 tors. eta vs tors. theta energy: -43.042 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: 6 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -476.363775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.363775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.603156 (E_RNA) where: Base-Base interactions energy: -363.981 where: short stacking energy: -124.665 Base-Backbone interact. energy: 0.253 local terms energy: -113.874451 where: bonds (distance) C4'-P energy: -17.038 bonds (distance) P-C4' energy: -13.554 flat angles C4'-P-C4' energy: -27.802 flat angles P-C4'-P energy: -17.367 tors. eta vs tors. theta energy: -38.113 Dist. restrs. and SS energy: 1.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -598.998093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.998093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.236528 (E_RNA) where: Base-Base interactions energy: -433.100 where: short stacking energy: -161.415 Base-Backbone interact. energy: -0.001 local terms energy: -166.135571 where: bonds (distance) C4'-P energy: -31.319 bonds (distance) P-C4' energy: -28.250 flat angles C4'-P-C4' energy: -31.932 flat angles P-C4'-P energy: -24.405 tors. eta vs tors. theta energy: -50.229 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -588.685943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.685943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.116498 (E_RNA) where: Base-Base interactions energy: -424.020 where: short stacking energy: -160.142 Base-Backbone interact. energy: -0.295 local terms energy: -164.800901 where: bonds (distance) C4'-P energy: -29.122 bonds (distance) P-C4' energy: -29.041 flat angles C4'-P-C4' energy: -31.397 flat angles P-C4'-P energy: -27.287 tors. eta vs tors. theta energy: -47.953 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -577.468315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.468315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.679573 (E_RNA) where: Base-Base interactions energy: -421.995 where: short stacking energy: -161.813 Base-Backbone interact. energy: -0.241 local terms energy: -155.443537 where: bonds (distance) C4'-P energy: -23.930 bonds (distance) P-C4' energy: -31.500 flat angles C4'-P-C4' energy: -30.198 flat angles P-C4'-P energy: -20.509 tors. eta vs tors. theta energy: -49.306 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -569.313475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.313475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.738886 (E_RNA) where: Base-Base interactions energy: -414.160 where: short stacking energy: -155.257 Base-Backbone interact. energy: -0.003 local terms energy: -155.576104 where: bonds (distance) C4'-P energy: -28.134 bonds (distance) P-C4' energy: -24.898 flat angles C4'-P-C4' energy: -30.330 flat angles P-C4'-P energy: -23.733 tors. eta vs tors. theta energy: -48.482 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: 4 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -570.402419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.402419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.928968 (E_RNA) where: Base-Base interactions energy: -415.927 where: short stacking energy: -157.528 Base-Backbone interact. energy: -0.001 local terms energy: -155.000869 where: bonds (distance) C4'-P energy: -23.185 bonds (distance) P-C4' energy: -25.466 flat angles C4'-P-C4' energy: -34.202 flat angles P-C4'-P energy: -22.961 tors. eta vs tors. theta energy: -49.186 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -567.300039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.300039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.631759 (E_RNA) where: Base-Base interactions energy: -414.575 where: short stacking energy: -157.284 Base-Backbone interact. energy: -0.239 local terms energy: -152.817285 where: bonds (distance) C4'-P energy: -21.423 bonds (distance) P-C4' energy: -24.223 flat angles C4'-P-C4' energy: -35.271 flat angles P-C4'-P energy: -23.427 tors. eta vs tors. theta energy: -48.474 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -552.316443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.316443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.826016 (E_RNA) where: Base-Base interactions energy: -413.151 where: short stacking energy: -161.337 Base-Backbone interact. energy: -0.175 local terms energy: -139.500026 where: bonds (distance) C4'-P energy: -13.641 bonds (distance) P-C4' energy: -23.920 flat angles C4'-P-C4' energy: -29.349 flat angles P-C4'-P energy: -24.329 tors. eta vs tors. theta energy: -48.260 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: 8 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -552.346679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.346679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.799735 (E_RNA) where: Base-Base interactions energy: -400.627 where: short stacking energy: -156.750 Base-Backbone interact. energy: -0.001 local terms energy: -152.171305 where: bonds (distance) C4'-P energy: -19.293 bonds (distance) P-C4' energy: -30.272 flat angles C4'-P-C4' energy: -31.776 flat angles P-C4'-P energy: -23.095 tors. eta vs tors. theta energy: -47.736 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: 3 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -503.621778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.621778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.018058 (E_RNA) where: Base-Base interactions energy: -362.826 where: short stacking energy: -130.284 Base-Backbone interact. energy: -0.047 local terms energy: -141.144291 where: bonds (distance) C4'-P energy: -26.453 bonds (distance) P-C4' energy: -25.793 flat angles C4'-P-C4' energy: -29.078 flat angles P-C4'-P energy: -19.249 tors. eta vs tors. theta energy: -40.571 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -487.095038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.095038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.594388 (E_RNA) where: Base-Base interactions energy: -369.235 where: short stacking energy: -135.864 Base-Backbone interact. energy: -0.892 local terms energy: -117.467093 where: bonds (distance) C4'-P energy: -16.088 bonds (distance) P-C4' energy: -20.295 flat angles C4'-P-C4' energy: -26.743 flat angles P-C4'-P energy: -16.377 tors. eta vs tors. theta energy: -37.965 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: 1, replica: 9 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -601.955443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.955443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.993103 (E_RNA) where: Base-Base interactions energy: -433.102 where: short stacking energy: -163.700 Base-Backbone interact. energy: -0.000 local terms energy: -168.891184 where: bonds (distance) C4'-P energy: -26.016 bonds (distance) P-C4' energy: -31.331 flat angles C4'-P-C4' energy: -35.739 flat angles P-C4'-P energy: -26.422 tors. eta vs tors. theta energy: -49.382 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -578.945290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.945290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.123207 (E_RNA) where: Base-Base interactions energy: -426.144 where: short stacking energy: -158.546 Base-Backbone interact. energy: -0.042 local terms energy: -152.937754 where: bonds (distance) C4'-P energy: -24.538 bonds (distance) P-C4' energy: -24.804 flat angles C4'-P-C4' energy: -30.984 flat angles P-C4'-P energy: -21.745 tors. eta vs tors. theta energy: -50.867 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -582.639699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.639699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.700812 (E_RNA) where: Base-Base interactions energy: -425.014 where: short stacking energy: -163.766 Base-Backbone interact. energy: -0.279 local terms energy: -157.408010 where: bonds (distance) C4'-P energy: -25.613 bonds (distance) P-C4' energy: -20.023 flat angles C4'-P-C4' energy: -35.577 flat angles P-C4'-P energy: -28.576 tors. eta vs tors. theta energy: -47.619 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -574.891534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.891534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.165459 (E_RNA) where: Base-Base interactions energy: -418.910 where: short stacking energy: -163.211 Base-Backbone interact. energy: -0.042 local terms energy: -156.359150 where: bonds (distance) C4'-P energy: -24.215 bonds (distance) P-C4' energy: -26.926 flat angles C4'-P-C4' energy: -31.827 flat angles P-C4'-P energy: -23.927 tors. eta vs tors. theta energy: -49.464 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.145 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -566.302796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.302796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.369317 (E_RNA) where: Base-Base interactions energy: -414.999 where: short stacking energy: -153.952 Base-Backbone interact. energy: -0.001 local terms energy: -152.368808 where: bonds (distance) C4'-P energy: -18.656 bonds (distance) P-C4' energy: -29.995 flat angles C4'-P-C4' energy: -29.589 flat angles P-C4'-P energy: -25.902 tors. eta vs tors. theta energy: -48.228 Dist. restrs. and SS energy: 1.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -565.089170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.089170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.422470 (E_RNA) where: Base-Base interactions energy: -411.541 where: short stacking energy: -155.388 Base-Backbone interact. energy: -0.001 local terms energy: -153.880083 where: bonds (distance) C4'-P energy: -27.457 bonds (distance) P-C4' energy: -25.967 flat angles C4'-P-C4' energy: -29.237 flat angles P-C4'-P energy: -22.256 tors. eta vs tors. theta energy: -48.965 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: 7, replica: 8 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -549.529623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.529623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.892834 (E_RNA) where: Base-Base interactions energy: -406.439 where: short stacking energy: -150.394 Base-Backbone interact. energy: -0.003 local terms energy: -143.449863 where: bonds (distance) C4'-P energy: -21.316 bonds (distance) P-C4' energy: -28.212 flat angles C4'-P-C4' energy: -23.304 flat angles P-C4'-P energy: -22.161 tors. eta vs tors. theta energy: -48.457 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: 8, replica: 1 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -549.385990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.385990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.461711 (E_RNA) where: Base-Base interactions energy: -409.392 where: short stacking energy: -157.239 Base-Backbone interact. energy: -0.012 local terms energy: -140.057870 where: bonds (distance) C4'-P energy: -17.885 bonds (distance) P-C4' energy: -15.673 flat angles C4'-P-C4' energy: -30.986 flat angles P-C4'-P energy: -24.280 tors. eta vs tors. theta energy: -51.235 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: 6 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -476.557322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.557322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.062906 (E_RNA) where: Base-Base interactions energy: -340.315 where: short stacking energy: -123.945 Base-Backbone interact. energy: 2.770 local terms energy: -140.517347 where: bonds (distance) C4'-P energy: -23.647 bonds (distance) P-C4' energy: -30.386 flat angles C4'-P-C4' energy: -29.291 flat angles P-C4'-P energy: -19.857 tors. eta vs tors. theta energy: -37.337 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: 10, replica: 3 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -475.787148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.787148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.064039 (E_RNA) where: Base-Base interactions energy: -346.185 where: short stacking energy: -130.108 Base-Backbone interact. energy: -0.088 local terms energy: -131.791185 where: bonds (distance) C4'-P energy: -20.975 bonds (distance) P-C4' energy: -21.215 flat angles C4'-P-C4' energy: -28.291 flat angles P-C4'-P energy: -21.463 tors. eta vs tors. theta energy: -39.847 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: 1, replica: 9 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -595.524444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.524444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.787508 (E_RNA) where: Base-Base interactions energy: -428.280 where: short stacking energy: -161.083 Base-Backbone interact. energy: -0.001 local terms energy: -167.506974 where: bonds (distance) C4'-P energy: -21.267 bonds (distance) P-C4' energy: -31.512 flat angles C4'-P-C4' energy: -36.989 flat angles P-C4'-P energy: -27.272 tors. eta vs tors. theta energy: -50.466 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -588.725711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.725711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.189914 (E_RNA) where: Base-Base interactions energy: -429.085 where: short stacking energy: -164.307 Base-Backbone interact. energy: -0.000 local terms energy: -160.104745 where: bonds (distance) C4'-P energy: -29.367 bonds (distance) P-C4' energy: -27.886 flat angles C4'-P-C4' energy: -31.692 flat angles P-C4'-P energy: -20.923 tors. eta vs tors. theta energy: -50.237 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: 3, replica: 7 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -575.442401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.442401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.537002 (E_RNA) where: Base-Base interactions energy: -421.543 where: short stacking energy: -154.976 Base-Backbone interact. energy: -0.003 local terms energy: -153.990744 where: bonds (distance) C4'-P energy: -23.333 bonds (distance) P-C4' energy: -26.139 flat angles C4'-P-C4' energy: -28.879 flat angles P-C4'-P energy: -26.075 tors. eta vs tors. theta energy: -49.565 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -581.576858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.576858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.928676 (E_RNA) where: Base-Base interactions energy: -418.406 where: short stacking energy: -161.020 Base-Backbone interact. energy: -0.148 local terms energy: -163.375314 where: bonds (distance) C4'-P energy: -29.733 bonds (distance) P-C4' energy: -26.345 flat angles C4'-P-C4' energy: -34.388 flat angles P-C4'-P energy: -23.400 tors. eta vs tors. theta energy: -49.509 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: 2 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -564.988348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.988348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.216035 (E_RNA) where: Base-Base interactions energy: -419.935 where: short stacking energy: -158.332 Base-Backbone interact. energy: -0.001 local terms energy: -145.280669 where: bonds (distance) C4'-P energy: -21.482 bonds (distance) P-C4' energy: -26.658 flat angles C4'-P-C4' energy: -29.371 flat angles P-C4'-P energy: -20.728 tors. eta vs tors. theta energy: -47.042 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -565.263544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.263544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.603013 (E_RNA) where: Base-Base interactions energy: -413.581 where: short stacking energy: -156.929 Base-Backbone interact. energy: -0.001 local terms energy: -152.020876 where: bonds (distance) C4'-P energy: -22.990 bonds (distance) P-C4' energy: -26.078 flat angles C4'-P-C4' energy: -32.128 flat angles P-C4'-P energy: -22.772 tors. eta vs tors. theta energy: -48.053 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -555.638564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.638564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.973227 (E_RNA) where: Base-Base interactions energy: -413.553 where: short stacking energy: -160.557 Base-Backbone interact. energy: -0.422 local terms energy: -141.997748 where: bonds (distance) C4'-P energy: -25.632 bonds (distance) P-C4' energy: -18.817 flat angles C4'-P-C4' energy: -27.114 flat angles P-C4'-P energy: -23.404 tors. eta vs tors. theta energy: -47.032 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -556.481101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.481101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.171681 (E_RNA) where: Base-Base interactions energy: -410.377 where: short stacking energy: -153.200 Base-Backbone interact. energy: -0.003 local terms energy: -146.791822 where: bonds (distance) C4'-P energy: -23.026 bonds (distance) P-C4' energy: -22.952 flat angles C4'-P-C4' energy: -30.566 flat angles P-C4'-P energy: -21.870 tors. eta vs tors. theta energy: -48.379 Dist. restrs. and SS energy: 0.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -476.944557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.944557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.908655 (E_RNA) where: Base-Base interactions energy: -347.655 where: short stacking energy: -126.683 Base-Backbone interact. energy: -0.195 local terms energy: -131.058762 where: bonds (distance) C4'-P energy: -29.460 bonds (distance) P-C4' energy: -21.767 flat angles C4'-P-C4' energy: -24.106 flat angles P-C4'-P energy: -16.663 tors. eta vs tors. theta energy: -39.062 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: 10, replica: 3 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -487.663645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.663645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.304903 (E_RNA) where: Base-Base interactions energy: -364.894 where: short stacking energy: -131.717 Base-Backbone interact. energy: 0.112 local terms energy: -124.522628 where: bonds (distance) C4'-P energy: -23.052 bonds (distance) P-C4' energy: -17.778 flat angles C4'-P-C4' energy: -26.580 flat angles P-C4'-P energy: -16.654 tors. eta vs tors. theta energy: -40.460 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: 1, replica: 5 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -597.381222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.381222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.591880 (E_RNA) where: Base-Base interactions energy: -435.000 where: short stacking energy: -166.320 Base-Backbone interact. energy: -0.042 local terms energy: -162.549531 where: bonds (distance) C4'-P energy: -25.584 bonds (distance) P-C4' energy: -28.811 flat angles C4'-P-C4' energy: -33.810 flat angles P-C4'-P energy: -22.740 tors. eta vs tors. theta energy: -51.606 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -595.369532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.369532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.554579 (E_RNA) where: Base-Base interactions energy: -428.038 where: short stacking energy: -169.282 Base-Backbone interact. energy: -0.000 local terms energy: -167.516139 where: bonds (distance) C4'-P energy: -22.356 bonds (distance) P-C4' energy: -30.270 flat angles C4'-P-C4' energy: -36.486 flat angles P-C4'-P energy: -26.913 tors. eta vs tors. theta energy: -51.491 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -579.824000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.824000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.938654 (E_RNA) where: Base-Base interactions energy: -424.485 where: short stacking energy: -160.940 Base-Backbone interact. energy: -0.000 local terms energy: -155.452858 where: bonds (distance) C4'-P energy: -22.952 bonds (distance) P-C4' energy: -26.565 flat angles C4'-P-C4' energy: -33.413 flat angles P-C4'-P energy: -21.005 tors. eta vs tors. theta energy: -51.518 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -573.772995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.772995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.924332 (E_RNA) where: Base-Base interactions energy: -413.978 where: short stacking energy: -153.623 Base-Backbone interact. energy: -0.009 local terms energy: -160.595669 where: bonds (distance) C4'-P energy: -28.586 bonds (distance) P-C4' energy: -29.801 flat angles C4'-P-C4' energy: -30.305 flat angles P-C4'-P energy: -20.780 tors. eta vs tors. theta energy: -51.124 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.659 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -571.420482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.420482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.307004 (E_RNA) where: Base-Base interactions energy: -416.249 where: short stacking energy: -155.324 Base-Backbone interact. energy: -0.001 local terms energy: -156.057518 where: bonds (distance) C4'-P energy: -22.516 bonds (distance) P-C4' energy: -24.723 flat angles C4'-P-C4' energy: -33.101 flat angles P-C4'-P energy: -24.879 tors. eta vs tors. theta energy: -50.839 Dist. restrs. and SS energy: 0.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -569.467710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.467710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.495467 (E_RNA) where: Base-Base interactions energy: -411.540 where: short stacking energy: -153.780 Base-Backbone interact. energy: -0.000 local terms energy: -157.955505 where: bonds (distance) C4'-P energy: -23.589 bonds (distance) P-C4' energy: -27.728 flat angles C4'-P-C4' energy: -33.176 flat angles P-C4'-P energy: -21.540 tors. eta vs tors. theta energy: -51.922 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -569.536342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.536342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.749587 (E_RNA) where: Base-Base interactions energy: -416.527 where: short stacking energy: -157.034 Base-Backbone interact. energy: -0.001 local terms energy: -153.221491 where: bonds (distance) C4'-P energy: -20.402 bonds (distance) P-C4' energy: -27.589 flat angles C4'-P-C4' energy: -33.912 flat angles P-C4'-P energy: -21.455 tors. eta vs tors. theta energy: -49.863 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -546.251084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.251084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.993426 (E_RNA) where: Base-Base interactions energy: -402.621 where: short stacking energy: -157.533 Base-Backbone interact. energy: -0.003 local terms energy: -144.370278 where: bonds (distance) C4'-P energy: -25.613 bonds (distance) P-C4' energy: -22.446 flat angles C4'-P-C4' energy: -26.083 flat angles P-C4'-P energy: -22.182 tors. eta vs tors. theta energy: -48.046 Dist. restrs. and SS energy: 0.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -486.992717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.992717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.979870 (E_RNA) where: Base-Base interactions energy: -362.831 where: short stacking energy: -131.603 Base-Backbone interact. energy: -0.047 local terms energy: -125.101537 where: bonds (distance) C4'-P energy: -22.529 bonds (distance) P-C4' energy: -23.200 flat angles C4'-P-C4' energy: -29.942 flat angles P-C4'-P energy: -13.928 tors. eta vs tors. theta energy: -35.502 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: 10, replica: 6 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -471.413309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.413309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.844211 (E_RNA) where: Base-Base interactions energy: -352.408 where: short stacking energy: -133.416 Base-Backbone interact. energy: -0.048 local terms energy: -123.388533 where: bonds (distance) C4'-P energy: -22.402 bonds (distance) P-C4' energy: -19.229 flat angles C4'-P-C4' energy: -25.973 flat angles P-C4'-P energy: -16.636 tors. eta vs tors. theta energy: -39.147 Dist. restrs. and SS energy: 4.431 (S_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: 361 Temperature: 0.900000 Total energy: -598.654380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.654380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.033746 (E_RNA) where: Base-Base interactions energy: -430.019 where: short stacking energy: -163.882 Base-Backbone interact. energy: -0.576 local terms energy: -168.438751 where: bonds (distance) C4'-P energy: -25.390 bonds (distance) P-C4' energy: -31.648 flat angles C4'-P-C4' energy: -29.246 flat angles P-C4'-P energy: -30.247 tors. eta vs tors. theta energy: -51.908 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -598.565493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.565493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.778242 (E_RNA) where: Base-Base interactions energy: -430.193 where: short stacking energy: -165.890 Base-Backbone interact. energy: -0.000 local terms energy: -168.585301 where: bonds (distance) C4'-P energy: -29.985 bonds (distance) P-C4' energy: -31.432 flat angles C4'-P-C4' energy: -33.661 flat angles P-C4'-P energy: -21.467 tors. eta vs tors. theta energy: -52.040 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -583.820433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.820433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.155193 (E_RNA) where: Base-Base interactions energy: -428.720 where: short stacking energy: -162.294 Base-Backbone interact. energy: -0.002 local terms energy: -155.433230 where: bonds (distance) C4'-P energy: -26.145 bonds (distance) P-C4' energy: -25.102 flat angles C4'-P-C4' energy: -30.565 flat angles P-C4'-P energy: -23.101 tors. eta vs tors. theta energy: -50.521 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -575.430632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.430632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.591698 (E_RNA) where: Base-Base interactions energy: -416.407 where: short stacking energy: -158.399 Base-Backbone interact. energy: -0.001 local terms energy: -159.183317 where: bonds (distance) C4'-P energy: -22.391 bonds (distance) P-C4' energy: -29.495 flat angles C4'-P-C4' energy: -31.405 flat angles P-C4'-P energy: -25.589 tors. eta vs tors. theta energy: -50.303 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -571.383640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.383640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.813295 (E_RNA) where: Base-Base interactions energy: -420.284 where: short stacking energy: -158.991 Base-Backbone interact. energy: -0.123 local terms energy: -151.405969 where: bonds (distance) C4'-P energy: -21.216 bonds (distance) P-C4' energy: -28.142 flat angles C4'-P-C4' energy: -32.435 flat angles P-C4'-P energy: -18.358 tors. eta vs tors. theta energy: -51.254 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -567.514070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.514070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.949474 (E_RNA) where: Base-Base interactions energy: -415.785 where: short stacking energy: -158.187 Base-Backbone interact. energy: -0.002 local terms energy: -152.163294 where: bonds (distance) C4'-P energy: -22.323 bonds (distance) P-C4' energy: -22.663 flat angles C4'-P-C4' energy: -30.232 flat angles P-C4'-P energy: -25.595 tors. eta vs tors. theta energy: -51.351 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -557.106221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.106221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.411113 (E_RNA) where: Base-Base interactions energy: -414.997 where: short stacking energy: -160.848 Base-Backbone interact. energy: -0.241 local terms energy: -142.173061 where: bonds (distance) C4'-P energy: -18.721 bonds (distance) P-C4' energy: -23.866 flat angles C4'-P-C4' energy: -29.325 flat angles P-C4'-P energy: -21.542 tors. eta vs tors. theta energy: -48.720 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -549.527954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.527954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.736371 (E_RNA) where: Base-Base interactions energy: -405.798 where: short stacking energy: -156.865 Base-Backbone interact. energy: -0.001 local terms energy: -143.937273 where: bonds (distance) C4'-P energy: -18.155 bonds (distance) P-C4' energy: -23.444 flat angles C4'-P-C4' energy: -30.153 flat angles P-C4'-P energy: -21.868 tors. eta vs tors. theta energy: -50.318 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: 361 Temperature: 1.300000 Total energy: -486.844188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.844188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.727226 (E_RNA) where: Base-Base interactions energy: -355.121 where: short stacking energy: -134.491 Base-Backbone interact. energy: 2.393 local terms energy: -134.999773 where: bonds (distance) C4'-P energy: -27.506 bonds (distance) P-C4' energy: -26.511 flat angles C4'-P-C4' energy: -25.653 flat angles P-C4'-P energy: -13.454 tors. eta vs tors. theta energy: -41.877 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: 10, replica: 6 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -471.672720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.672720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.179408 (E_RNA) where: Base-Base interactions energy: -347.008 where: short stacking energy: -129.207 Base-Backbone interact. energy: -0.060 local terms energy: -126.111319 where: bonds (distance) C4'-P energy: -22.244 bonds (distance) P-C4' energy: -28.982 flat angles C4'-P-C4' energy: -21.124 flat angles P-C4'-P energy: -16.515 tors. eta vs tors. theta energy: -37.246 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: 1, replica: 9 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -601.582253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.582253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.715880 (E_RNA) where: Base-Base interactions energy: -438.749 where: short stacking energy: -164.679 Base-Backbone interact. energy: -0.005 local terms energy: -162.961047 where: bonds (distance) C4'-P energy: -26.230 bonds (distance) P-C4' energy: -26.723 flat angles C4'-P-C4' energy: -36.286 flat angles P-C4'-P energy: -24.277 tors. eta vs tors. theta energy: -49.444 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -591.611014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.611014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.223647 (E_RNA) where: Base-Base interactions energy: -424.211 where: short stacking energy: -161.268 Base-Backbone interact. energy: -0.000 local terms energy: -168.012131 where: bonds (distance) C4'-P energy: -34.272 bonds (distance) P-C4' energy: -26.538 flat angles C4'-P-C4' energy: -35.715 flat angles P-C4'-P energy: -21.408 tors. eta vs tors. theta energy: -50.081 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -589.395154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.395154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.442580 (E_RNA) where: Base-Base interactions energy: -426.613 where: short stacking energy: -164.114 Base-Backbone interact. energy: -0.001 local terms energy: -162.828459 where: bonds (distance) C4'-P energy: -26.667 bonds (distance) P-C4' energy: -26.887 flat angles C4'-P-C4' energy: -32.353 flat angles P-C4'-P energy: -26.131 tors. eta vs tors. theta energy: -50.789 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: 8 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -578.464150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.464150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.550651 (E_RNA) where: Base-Base interactions energy: -422.924 where: short stacking energy: -158.174 Base-Backbone interact. energy: -0.003 local terms energy: -155.623943 where: bonds (distance) C4'-P energy: -23.083 bonds (distance) P-C4' energy: -26.791 flat angles C4'-P-C4' energy: -32.590 flat angles P-C4'-P energy: -24.686 tors. eta vs tors. theta energy: -48.474 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: 1 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -572.687867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.687867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.986151 (E_RNA) where: Base-Base interactions energy: -423.073 where: short stacking energy: -160.602 Base-Backbone interact. energy: -0.012 local terms energy: -149.901152 where: bonds (distance) C4'-P energy: -27.225 bonds (distance) P-C4' energy: -28.581 flat angles C4'-P-C4' energy: -28.883 flat angles P-C4'-P energy: -15.779 tors. eta vs tors. theta energy: -49.433 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -563.610311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.610311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.885718 (E_RNA) where: Base-Base interactions energy: -423.619 where: short stacking energy: -159.650 Base-Backbone interact. energy: -0.012 local terms energy: -140.284682 where: bonds (distance) C4'-P energy: -25.505 bonds (distance) P-C4' energy: -23.164 flat angles C4'-P-C4' energy: -27.969 flat angles P-C4'-P energy: -14.091 tors. eta vs tors. theta energy: -49.555 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.030 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -556.500382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.500382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.733841 (E_RNA) where: Base-Base interactions energy: -416.713 where: short stacking energy: -158.625 Base-Backbone interact. energy: -0.042 local terms energy: -140.466473 where: bonds (distance) C4'-P energy: -22.353 bonds (distance) P-C4' energy: -13.500 flat angles C4'-P-C4' energy: -30.925 flat angles P-C4'-P energy: -23.488 tors. eta vs tors. theta energy: -50.201 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.488 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -553.707447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.707447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.809760 (E_RNA) where: Base-Base interactions energy: -409.366 where: short stacking energy: -154.758 Base-Backbone interact. energy: -0.004 local terms energy: -144.439642 where: bonds (distance) C4'-P energy: -18.000 bonds (distance) P-C4' energy: -25.155 flat angles C4'-P-C4' energy: -27.147 flat angles P-C4'-P energy: -25.707 tors. eta vs tors. theta energy: -48.431 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -487.677082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.677082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.220429 (E_RNA) where: Base-Base interactions energy: -370.147 where: short stacking energy: -136.739 Base-Backbone interact. energy: -0.179 local terms energy: -117.894128 where: bonds (distance) C4'-P energy: -18.616 bonds (distance) P-C4' energy: -26.597 flat angles C4'-P-C4' energy: -20.727 flat angles P-C4'-P energy: -13.660 tors. eta vs tors. theta energy: -38.295 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: 6 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -452.954895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.954895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.856673 (E_RNA) where: Base-Base interactions energy: -328.379 where: short stacking energy: -118.866 Base-Backbone interact. energy: -0.449 local terms energy: -127.028104 where: bonds (distance) C4'-P energy: -19.555 bonds (distance) P-C4' energy: -24.375 flat angles C4'-P-C4' energy: -29.510 flat angles P-C4'-P energy: -17.699 tors. eta vs tors. theta energy: -35.889 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: 1, replica: 9 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -600.755203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.755203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.820563 (E_RNA) where: Base-Base interactions energy: -431.104 where: short stacking energy: -164.180 Base-Backbone interact. energy: -0.001 local terms energy: -172.993740 where: bonds (distance) C4'-P energy: -31.339 bonds (distance) P-C4' energy: -28.185 flat angles C4'-P-C4' energy: -36.478 flat angles P-C4'-P energy: -24.945 tors. eta vs tors. theta energy: -52.048 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.279 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -595.130111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.130111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.216950 (E_RNA) where: Base-Base interactions energy: -427.477 where: short stacking energy: -164.541 Base-Backbone interact. energy: -0.009 local terms energy: -167.731146 where: bonds (distance) C4'-P energy: -24.388 bonds (distance) P-C4' energy: -31.823 flat angles C4'-P-C4' energy: -33.044 flat angles P-C4'-P energy: -27.338 tors. eta vs tors. theta energy: -51.139 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -589.974663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.974663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.052933 (E_RNA) where: Base-Base interactions energy: -430.104 where: short stacking energy: -165.470 Base-Backbone interact. energy: -0.001 local terms energy: -159.948438 where: bonds (distance) C4'-P energy: -24.837 bonds (distance) P-C4' energy: -30.414 flat angles C4'-P-C4' energy: -32.239 flat angles P-C4'-P energy: -21.971 tors. eta vs tors. theta energy: -50.486 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -574.803554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.803554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.186744 (E_RNA) where: Base-Base interactions energy: -415.400 where: short stacking energy: -161.734 Base-Backbone interact. energy: -0.014 local terms energy: -159.773171 where: bonds (distance) C4'-P energy: -21.333 bonds (distance) P-C4' energy: -27.916 flat angles C4'-P-C4' energy: -32.211 flat angles P-C4'-P energy: -26.082 tors. eta vs tors. theta energy: -52.231 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -567.755665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.755665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.239595 (E_RNA) where: Base-Base interactions energy: -419.082 where: short stacking energy: -160.359 Base-Backbone interact. energy: 1.349 local terms energy: -150.506402 where: bonds (distance) C4'-P energy: -25.655 bonds (distance) P-C4' energy: -26.368 flat angles C4'-P-C4' energy: -26.589 flat angles P-C4'-P energy: -21.948 tors. eta vs tors. theta energy: -49.946 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: 4 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -566.507733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.507733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.653408 (E_RNA) where: Base-Base interactions energy: -417.216 where: short stacking energy: -156.139 Base-Backbone interact. energy: -0.001 local terms energy: -149.618204 where: bonds (distance) C4'-P energy: -23.476 bonds (distance) P-C4' energy: -24.306 flat angles C4'-P-C4' energy: -33.611 flat angles P-C4'-P energy: -20.952 tors. eta vs tors. theta energy: -47.272 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.182 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -556.273234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.273234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.701780 (E_RNA) where: Base-Base interactions energy: -398.759 where: short stacking energy: -151.795 Base-Backbone interact. energy: -0.001 local terms energy: -157.941579 where: bonds (distance) C4'-P energy: -22.728 bonds (distance) P-C4' energy: -30.103 flat angles C4'-P-C4' energy: -31.308 flat angles P-C4'-P energy: -24.321 tors. eta vs tors. theta energy: -49.481 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -558.454009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.454009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.584748 (E_RNA) where: Base-Base interactions energy: -409.322 where: short stacking energy: -151.296 Base-Backbone interact. energy: -0.001 local terms energy: -149.261720 where: bonds (distance) C4'-P energy: -22.802 bonds (distance) P-C4' energy: -25.995 flat angles C4'-P-C4' energy: -27.566 flat angles P-C4'-P energy: -23.699 tors. eta vs tors. theta energy: -49.200 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -490.892824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.892824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.510966 (E_RNA) where: Base-Base interactions energy: -363.355 where: short stacking energy: -131.833 Base-Backbone interact. energy: 0.779 local terms energy: -128.935619 where: bonds (distance) C4'-P energy: -21.677 bonds (distance) P-C4' energy: -21.611 flat angles C4'-P-C4' energy: -26.984 flat angles P-C4'-P energy: -17.243 tors. eta vs tors. theta energy: -41.420 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: 6 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -465.466633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.466633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.289320 (E_RNA) where: Base-Base interactions energy: -339.646 where: short stacking energy: -126.867 Base-Backbone interact. energy: 1.368 local terms energy: -134.010752 where: bonds (distance) C4'-P energy: -19.268 bonds (distance) P-C4' energy: -27.213 flat angles C4'-P-C4' energy: -28.643 flat angles P-C4'-P energy: -20.051 tors. eta vs tors. theta energy: -38.836 Dist. restrs. and SS energy: 6.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -590.471381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.471381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.696281 (E_RNA) where: Base-Base interactions energy: -427.245 where: short stacking energy: -166.442 Base-Backbone interact. energy: -0.001 local terms energy: -163.450389 where: bonds (distance) C4'-P energy: -29.398 bonds (distance) P-C4' energy: -29.775 flat angles C4'-P-C4' energy: -29.966 flat angles P-C4'-P energy: -24.983 tors. eta vs tors. theta energy: -49.329 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: 9 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -593.519026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.519026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.864602 (E_RNA) where: Base-Base interactions energy: -425.706 where: short stacking energy: -166.157 Base-Backbone interact. energy: -0.585 local terms energy: -168.359750 where: bonds (distance) C4'-P energy: -26.379 bonds (distance) P-C4' energy: -33.939 flat angles C4'-P-C4' energy: -33.209 flat angles P-C4'-P energy: -25.257 tors. eta vs tors. theta energy: -49.577 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.786 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -584.820070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.820070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.869589 (E_RNA) where: Base-Base interactions energy: -422.052 where: short stacking energy: -159.361 Base-Backbone interact. energy: -0.014 local terms energy: -162.803629 where: bonds (distance) C4'-P energy: -31.695 bonds (distance) P-C4' energy: -27.960 flat angles C4'-P-C4' energy: -32.602 flat angles P-C4'-P energy: -21.165 tors. eta vs tors. theta energy: -49.382 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -570.382419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.382419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.759210 (E_RNA) where: Base-Base interactions energy: -414.726 where: short stacking energy: -160.963 Base-Backbone interact. energy: -0.001 local terms energy: -156.031714 where: bonds (distance) C4'-P energy: -26.297 bonds (distance) P-C4' energy: -29.138 flat angles C4'-P-C4' energy: -32.170 flat angles P-C4'-P energy: -20.101 tors. eta vs tors. theta energy: -48.327 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: 5, replica: 1 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -573.222793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.222793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.391404 (E_RNA) where: Base-Base interactions energy: -427.840 where: short stacking energy: -159.416 Base-Backbone interact. energy: -0.044 local terms energy: -145.508095 where: bonds (distance) C4'-P energy: -20.355 bonds (distance) P-C4' energy: -22.921 flat angles C4'-P-C4' energy: -31.006 flat angles P-C4'-P energy: -20.942 tors. eta vs tors. theta energy: -50.285 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -571.478177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.478177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.692275 (E_RNA) where: Base-Base interactions energy: -417.676 where: short stacking energy: -165.283 Base-Backbone interact. energy: -0.006 local terms energy: -155.733677 where: bonds (distance) C4'-P energy: -27.147 bonds (distance) P-C4' energy: -24.228 flat angles C4'-P-C4' energy: -32.011 flat angles P-C4'-P energy: -22.673 tors. eta vs tors. theta energy: -49.675 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.724 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -554.619454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.619454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.721998 (E_RNA) where: Base-Base interactions energy: -401.584 where: short stacking energy: -156.025 Base-Backbone interact. energy: -0.040 local terms energy: -154.098423 where: bonds (distance) C4'-P energy: -25.007 bonds (distance) P-C4' energy: -30.657 flat angles C4'-P-C4' energy: -29.952 flat angles P-C4'-P energy: -16.119 tors. eta vs tors. theta energy: -52.363 Dist. restrs. and SS energy: 1.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -553.515203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.515203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.620203 (E_RNA) where: Base-Base interactions energy: -409.611 where: short stacking energy: -151.818 Base-Backbone interact. energy: -0.001 local terms energy: -144.007983 where: bonds (distance) C4'-P energy: -19.248 bonds (distance) P-C4' energy: -26.095 flat angles C4'-P-C4' energy: -29.231 flat angles P-C4'-P energy: -21.404 tors. eta vs tors. theta energy: -48.030 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: 3 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -490.328449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.328449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.702643 (E_RNA) where: Base-Base interactions energy: -364.305 where: short stacking energy: -139.604 Base-Backbone interact. energy: -0.481 local terms energy: -126.916417 where: bonds (distance) C4'-P energy: -28.573 bonds (distance) P-C4' energy: -23.971 flat angles C4'-P-C4' energy: -20.197 flat angles P-C4'-P energy: -17.536 tors. eta vs tors. theta energy: -36.640 Dist. restrs. and SS energy: 1.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -481.145501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.145501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.222754 (E_RNA) where: Base-Base interactions energy: -349.835 where: short stacking energy: -127.294 Base-Backbone interact. energy: 0.480 local terms energy: -134.868003 where: bonds (distance) C4'-P energy: -24.467 bonds (distance) P-C4' energy: -27.609 flat angles C4'-P-C4' energy: -25.278 flat angles P-C4'-P energy: -20.214 tors. eta vs tors. theta energy: -37.300 Dist. restrs. and SS energy: 3.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -595.820312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.820312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.061392 (E_RNA) where: Base-Base interactions energy: -435.378 where: short stacking energy: -169.744 Base-Backbone interact. energy: -0.001 local terms energy: -160.682480 where: bonds (distance) C4'-P energy: -23.874 bonds (distance) P-C4' energy: -33.010 flat angles C4'-P-C4' energy: -29.873 flat angles P-C4'-P energy: -24.548 tors. eta vs tors. theta energy: -49.378 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -599.910678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.910678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.935896 (E_RNA) where: Base-Base interactions energy: -437.321 where: short stacking energy: -164.605 Base-Backbone interact. energy: -0.002 local terms energy: -162.612389 where: bonds (distance) C4'-P energy: -23.590 bonds (distance) P-C4' energy: -30.834 flat angles C4'-P-C4' energy: -34.299 flat angles P-C4'-P energy: -21.299 tors. eta vs tors. theta energy: -52.591 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -587.244406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.244406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.420725 (E_RNA) where: Base-Base interactions energy: -425.647 where: short stacking energy: -159.547 Base-Backbone interact. energy: 0.251 local terms energy: -162.025013 where: bonds (distance) C4'-P energy: -24.293 bonds (distance) P-C4' energy: -28.803 flat angles C4'-P-C4' energy: -30.462 flat angles P-C4'-P energy: -27.084 tors. eta vs tors. theta energy: -51.383 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: 1 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -583.723237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.723237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.947465 (E_RNA) where: Base-Base interactions energy: -420.306 where: short stacking energy: -161.989 Base-Backbone interact. energy: -0.003 local terms energy: -163.638177 where: bonds (distance) C4'-P energy: -27.011 bonds (distance) P-C4' energy: -29.593 flat angles C4'-P-C4' energy: -32.346 flat angles P-C4'-P energy: -26.806 tors. eta vs tors. theta energy: -47.884 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -563.711147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.711147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.037074 (E_RNA) where: Base-Base interactions energy: -411.802 where: short stacking energy: -154.405 Base-Backbone interact. energy: -0.001 local terms energy: -152.234282 where: bonds (distance) C4'-P energy: -23.739 bonds (distance) P-C4' energy: -26.925 flat angles C4'-P-C4' energy: -32.497 flat angles P-C4'-P energy: -21.982 tors. eta vs tors. theta energy: -47.092 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -567.545156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.545156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.165262 (E_RNA) where: Base-Base interactions energy: -415.567 where: short stacking energy: -158.998 Base-Backbone interact. energy: -0.001 local terms energy: -152.596970 where: bonds (distance) C4'-P energy: -18.111 bonds (distance) P-C4' energy: -25.718 flat angles C4'-P-C4' energy: -34.356 flat angles P-C4'-P energy: -23.918 tors. eta vs tors. theta energy: -50.494 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: 4 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -554.353794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.353794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.624823 (E_RNA) where: Base-Base interactions energy: -401.898 where: short stacking energy: -149.596 Base-Backbone interact. energy: -0.005 local terms energy: -153.181899 where: bonds (distance) C4'-P energy: -18.328 bonds (distance) P-C4' energy: -28.858 flat angles C4'-P-C4' energy: -32.177 flat angles P-C4'-P energy: -25.198 tors. eta vs tors. theta energy: -48.620 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.460 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -543.844901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.844901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.352865 (E_RNA) where: Base-Base interactions energy: -411.039 where: short stacking energy: -156.700 Base-Backbone interact. energy: -0.006 local terms energy: -133.307614 where: bonds (distance) C4'-P energy: -16.217 bonds (distance) P-C4' energy: -23.125 flat angles C4'-P-C4' energy: -27.638 flat angles P-C4'-P energy: -19.720 tors. eta vs tors. theta energy: -46.608 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -492.251253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.251253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.295537 (E_RNA) where: Base-Base interactions energy: -366.283 where: short stacking energy: -136.128 Base-Backbone interact. energy: -0.126 local terms energy: -128.886229 where: bonds (distance) C4'-P energy: -26.257 bonds (distance) P-C4' energy: -22.472 flat angles C4'-P-C4' energy: -17.067 flat angles P-C4'-P energy: -22.850 tors. eta vs tors. theta energy: -40.240 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: 10, replica: 6 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -469.803053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.803053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.491542 (E_RNA) where: Base-Base interactions energy: -352.249 where: short stacking energy: -130.814 Base-Backbone interact. energy: 2.965 local terms energy: -123.207273 where: bonds (distance) C4'-P energy: -24.916 bonds (distance) P-C4' energy: -22.372 flat angles C4'-P-C4' energy: -22.250 flat angles P-C4'-P energy: -15.899 tors. eta vs tors. theta energy: -37.771 Dist. restrs. and SS energy: 2.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -610.028757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.028757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.339267 (E_RNA) where: Base-Base interactions energy: -436.556 where: short stacking energy: -168.885 Base-Backbone interact. energy: -0.000 local terms energy: -173.783199 where: bonds (distance) C4'-P energy: -28.996 bonds (distance) P-C4' energy: -31.635 flat angles C4'-P-C4' energy: -34.880 flat angles P-C4'-P energy: -26.686 tors. eta vs tors. theta energy: -51.586 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -598.507476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.507476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.586539 (E_RNA) where: Base-Base interactions energy: -424.103 where: short stacking energy: -162.194 Base-Backbone interact. energy: -0.002 local terms energy: -174.481465 where: bonds (distance) C4'-P energy: -32.120 bonds (distance) P-C4' energy: -29.193 flat angles C4'-P-C4' energy: -35.721 flat angles P-C4'-P energy: -25.102 tors. eta vs tors. theta energy: -52.346 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: 3, replica: 9 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -589.838682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.838682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.130121 (E_RNA) where: Base-Base interactions energy: -432.446 where: short stacking energy: -165.770 Base-Backbone interact. energy: -0.042 local terms energy: -158.180405 where: bonds (distance) C4'-P energy: -23.021 bonds (distance) P-C4' energy: -22.252 flat angles C4'-P-C4' energy: -36.070 flat angles P-C4'-P energy: -25.746 tors. eta vs tors. theta energy: -51.092 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.538 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -574.608615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.608615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.843949 (E_RNA) where: Base-Base interactions energy: -420.914 where: short stacking energy: -157.407 Base-Backbone interact. energy: -0.003 local terms energy: -153.926756 where: bonds (distance) C4'-P energy: -24.745 bonds (distance) P-C4' energy: -26.874 flat angles C4'-P-C4' energy: -27.140 flat angles P-C4'-P energy: -24.645 tors. eta vs tors. theta energy: -50.522 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -570.037961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.037961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.517140 (E_RNA) where: Base-Base interactions energy: -413.372 where: short stacking energy: -155.929 Base-Backbone interact. energy: -0.000 local terms energy: -157.145116 where: bonds (distance) C4'-P energy: -27.665 bonds (distance) P-C4' energy: -25.241 flat angles C4'-P-C4' energy: -33.310 flat angles P-C4'-P energy: -22.683 tors. eta vs tors. theta energy: -48.247 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -554.943853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.943853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.211352 (E_RNA) where: Base-Base interactions energy: -404.426 where: short stacking energy: -149.516 Base-Backbone interact. energy: -0.165 local terms energy: -150.621037 where: bonds (distance) C4'-P energy: -29.712 bonds (distance) P-C4' energy: -22.212 flat angles C4'-P-C4' energy: -31.102 flat angles P-C4'-P energy: -20.482 tors. eta vs tors. theta energy: -47.113 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: 4 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -552.056061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.056061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.486727 (E_RNA) where: Base-Base interactions energy: -405.035 where: short stacking energy: -150.227 Base-Backbone interact. energy: -0.017 local terms energy: -147.434532 where: bonds (distance) C4'-P energy: -19.621 bonds (distance) P-C4' energy: -22.164 flat angles C4'-P-C4' energy: -33.549 flat angles P-C4'-P energy: -21.904 tors. eta vs tors. theta energy: -50.196 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -555.860636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.860636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.015258 (E_RNA) where: Base-Base interactions energy: -413.576 where: short stacking energy: -157.273 Base-Backbone interact. energy: -0.003 local terms energy: -142.616215 where: bonds (distance) C4'-P energy: -22.294 bonds (distance) P-C4' energy: -19.174 flat angles C4'-P-C4' energy: -29.564 flat angles P-C4'-P energy: -23.496 tors. eta vs tors. theta energy: -48.088 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.180 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -496.876675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.876675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.865868 (E_RNA) where: Base-Base interactions energy: -365.714 where: short stacking energy: -136.190 Base-Backbone interact. energy: 0.911 local terms energy: -137.062499 where: bonds (distance) C4'-P energy: -17.357 bonds (distance) P-C4' energy: -29.105 flat angles C4'-P-C4' energy: -26.838 flat angles P-C4'-P energy: -26.156 tors. eta vs tors. theta energy: -37.606 Dist. restrs. and SS energy: 4.989 (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: 366 Temperature: 1.350000 Total energy: -469.076141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.076141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.213413 (E_RNA) where: Base-Base interactions energy: -348.929 where: short stacking energy: -123.227 Base-Backbone interact. energy: -0.244 local terms energy: -121.040972 where: bonds (distance) C4'-P energy: -23.232 bonds (distance) P-C4' energy: -24.561 flat angles C4'-P-C4' energy: -26.582 flat angles P-C4'-P energy: -10.504 tors. eta vs tors. theta energy: -36.162 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: 1, replica: 8 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -595.813488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.813488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.123172 (E_RNA) where: Base-Base interactions energy: -425.799 where: short stacking energy: -164.390 Base-Backbone interact. energy: -0.000 local terms energy: -170.323898 where: bonds (distance) C4'-P energy: -29.144 bonds (distance) P-C4' energy: -32.170 flat angles C4'-P-C4' energy: -31.709 flat angles P-C4'-P energy: -25.420 tors. eta vs tors. theta energy: -51.882 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -590.379120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.379120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.649939 (E_RNA) where: Base-Base interactions energy: -427.120 where: short stacking energy: -167.648 Base-Backbone interact. energy: -0.239 local terms energy: -163.290556 where: bonds (distance) C4'-P energy: -31.029 bonds (distance) P-C4' energy: -20.760 flat angles C4'-P-C4' energy: -34.754 flat angles P-C4'-P energy: -24.585 tors. eta vs tors. theta energy: -52.163 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -584.704804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.704804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.006450 (E_RNA) where: Base-Base interactions energy: -432.576 where: short stacking energy: -163.640 Base-Backbone interact. energy: -0.001 local terms energy: -152.429165 where: bonds (distance) C4'-P energy: -21.942 bonds (distance) P-C4' energy: -24.546 flat angles C4'-P-C4' energy: -34.420 flat angles P-C4'-P energy: -21.753 tors. eta vs tors. theta energy: -49.768 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -588.477956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.477956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.736412 (E_RNA) where: Base-Base interactions energy: -422.244 where: short stacking energy: -161.376 Base-Backbone interact. energy: -0.000 local terms energy: -166.491793 where: bonds (distance) C4'-P energy: -29.415 bonds (distance) P-C4' energy: -30.645 flat angles C4'-P-C4' energy: -32.708 flat angles P-C4'-P energy: -22.590 tors. eta vs tors. theta energy: -51.134 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -566.482173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.482173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.901699 (E_RNA) where: Base-Base interactions energy: -415.694 where: short stacking energy: -163.756 Base-Backbone interact. energy: -0.042 local terms energy: -151.165680 where: bonds (distance) C4'-P energy: -22.625 bonds (distance) P-C4' energy: -28.803 flat angles C4'-P-C4' energy: -31.111 flat angles P-C4'-P energy: -21.850 tors. eta vs tors. theta energy: -46.777 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -568.717571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.717571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.888761 (E_RNA) where: Base-Base interactions energy: -422.106 where: short stacking energy: -161.706 Base-Backbone interact. energy: -0.282 local terms energy: -146.501030 where: bonds (distance) C4'-P energy: -23.873 bonds (distance) P-C4' energy: -25.766 flat angles C4'-P-C4' energy: -27.058 flat angles P-C4'-P energy: -23.149 tors. eta vs tors. theta energy: -46.655 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -555.102844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.102844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.539734 (E_RNA) where: Base-Base interactions energy: -409.559 where: short stacking energy: -153.072 Base-Backbone interact. energy: -0.702 local terms energy: -145.603837 where: bonds (distance) C4'-P energy: -21.932 bonds (distance) P-C4' energy: -24.233 flat angles C4'-P-C4' energy: -27.588 flat angles P-C4'-P energy: -25.153 tors. eta vs tors. theta energy: -46.697 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.325 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -553.589220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.589220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.740787 (E_RNA) where: Base-Base interactions energy: -409.280 where: short stacking energy: -155.150 Base-Backbone interact. energy: -0.142 local terms energy: -144.318840 where: bonds (distance) C4'-P energy: -22.321 bonds (distance) P-C4' energy: -17.459 flat angles C4'-P-C4' energy: -33.786 flat angles P-C4'-P energy: -20.193 tors. eta vs tors. theta energy: -50.560 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: 6 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -486.837672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.837672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.328444 (E_RNA) where: Base-Base interactions energy: -349.412 where: short stacking energy: -129.985 Base-Backbone interact. energy: 3.398 local terms energy: -143.314396 where: bonds (distance) C4'-P energy: -24.522 bonds (distance) P-C4' energy: -27.153 flat angles C4'-P-C4' energy: -28.565 flat angles P-C4'-P energy: -22.507 tors. eta vs tors. theta energy: -40.567 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: 10, replica: 3 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -500.470300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.470300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.010719 (E_RNA) where: Base-Base interactions energy: -369.796 where: short stacking energy: -137.034 Base-Backbone interact. energy: 0.647 local terms energy: -131.861662 where: bonds (distance) C4'-P energy: -20.874 bonds (distance) P-C4' energy: -26.302 flat angles C4'-P-C4' energy: -24.115 flat angles P-C4'-P energy: -21.382 tors. eta vs tors. theta energy: -39.189 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: 1, replica: 5 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -603.040772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.040772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.286252 (E_RNA) where: Base-Base interactions energy: -437.362 where: short stacking energy: -164.708 Base-Backbone interact. energy: -0.003 local terms energy: -165.920792 where: bonds (distance) C4'-P energy: -27.270 bonds (distance) P-C4' energy: -31.021 flat angles C4'-P-C4' energy: -33.680 flat angles P-C4'-P energy: -22.284 tors. eta vs tors. theta energy: -51.666 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -595.954473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.954473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.150878 (E_RNA) where: Base-Base interactions energy: -427.956 where: short stacking energy: -165.542 Base-Backbone interact. energy: -0.045 local terms energy: -168.150130 where: bonds (distance) C4'-P energy: -28.516 bonds (distance) P-C4' energy: -29.166 flat angles C4'-P-C4' energy: -33.620 flat angles P-C4'-P energy: -26.833 tors. eta vs tors. theta energy: -50.015 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -585.543953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.543953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.626193 (E_RNA) where: Base-Base interactions energy: -427.602 where: short stacking energy: -161.343 Base-Backbone interact. energy: -0.001 local terms energy: -158.023521 where: bonds (distance) C4'-P energy: -22.673 bonds (distance) P-C4' energy: -25.566 flat angles C4'-P-C4' energy: -35.331 flat angles P-C4'-P energy: -25.008 tors. eta vs tors. theta energy: -49.446 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -578.757730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.757730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.024513 (E_RNA) where: Base-Base interactions energy: -427.743 where: short stacking energy: -165.215 Base-Backbone interact. energy: -0.002 local terms energy: -151.279740 where: bonds (distance) C4'-P energy: -25.937 bonds (distance) P-C4' energy: -20.542 flat angles C4'-P-C4' energy: -31.344 flat angles P-C4'-P energy: -24.975 tors. eta vs tors. theta energy: -48.482 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -569.068013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.068013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.356197 (E_RNA) where: Base-Base interactions energy: -412.630 where: short stacking energy: -152.520 Base-Backbone interact. energy: -0.009 local terms energy: -156.716810 where: bonds (distance) C4'-P energy: -27.865 bonds (distance) P-C4' energy: -26.960 flat angles C4'-P-C4' energy: -26.668 flat angles P-C4'-P energy: -24.438 tors. eta vs tors. theta energy: -50.785 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -583.328094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.328094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.634888 (E_RNA) where: Base-Base interactions energy: -424.018 where: short stacking energy: -162.260 Base-Backbone interact. energy: -0.000 local terms energy: -159.616764 where: bonds (distance) C4'-P energy: -26.003 bonds (distance) P-C4' energy: -32.658 flat angles C4'-P-C4' energy: -30.974 flat angles P-C4'-P energy: -21.586 tors. eta vs tors. theta energy: -48.395 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -549.002727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.002727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.359062 (E_RNA) where: Base-Base interactions energy: -412.919 where: short stacking energy: -154.686 Base-Backbone interact. energy: -0.632 local terms energy: -135.808041 where: bonds (distance) C4'-P energy: -24.770 bonds (distance) P-C4' energy: -19.110 flat angles C4'-P-C4' energy: -27.430 flat angles P-C4'-P energy: -17.369 tors. eta vs tors. theta energy: -47.128 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -538.976347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.976347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.351304 (E_RNA) where: Base-Base interactions energy: -387.960 where: short stacking energy: -150.870 Base-Backbone interact. energy: -0.006 local terms energy: -151.385861 where: bonds (distance) C4'-P energy: -23.625 bonds (distance) P-C4' energy: -30.922 flat angles C4'-P-C4' energy: -30.364 flat angles P-C4'-P energy: -20.847 tors. eta vs tors. theta energy: -45.628 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: 3 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -499.944001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.944001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.720402 (E_RNA) where: Base-Base interactions energy: -370.095 where: short stacking energy: -137.660 Base-Backbone interact. energy: -0.845 local terms energy: -130.780601 where: bonds (distance) C4'-P energy: -19.311 bonds (distance) P-C4' energy: -26.994 flat angles C4'-P-C4' energy: -30.063 flat angles P-C4'-P energy: -13.351 tors. eta vs tors. theta energy: -41.061 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: 10, replica: 6 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -450.662225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.662225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.119656 (E_RNA) where: Base-Base interactions energy: -337.646 where: short stacking energy: -127.486 Base-Backbone interact. energy: -1.935 local terms energy: -115.538217 where: bonds (distance) C4'-P energy: -20.465 bonds (distance) P-C4' energy: -18.712 flat angles C4'-P-C4' energy: -23.528 flat angles P-C4'-P energy: -20.106 tors. eta vs tors. theta energy: -32.727 Dist. restrs. and SS energy: 4.457 (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: 5 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -599.757226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.757226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.920240 (E_RNA) where: Base-Base interactions energy: -441.792 where: short stacking energy: -170.250 Base-Backbone interact. energy: 0.756 local terms energy: -158.885002 where: bonds (distance) C4'-P energy: -30.962 bonds (distance) P-C4' energy: -29.733 flat angles C4'-P-C4' energy: -29.826 flat angles P-C4'-P energy: -19.810 tors. eta vs tors. theta energy: -48.554 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -597.416991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.416991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.531014 (E_RNA) where: Base-Base interactions energy: -432.835 where: short stacking energy: -164.078 Base-Backbone interact. energy: -0.002 local terms energy: -164.694072 where: bonds (distance) C4'-P energy: -25.933 bonds (distance) P-C4' energy: -28.895 flat angles C4'-P-C4' energy: -35.404 flat angles P-C4'-P energy: -22.876 tors. eta vs tors. theta energy: -51.586 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: 8 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -591.038252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.038252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.229156 (E_RNA) where: Base-Base interactions energy: -421.604 where: short stacking energy: -160.570 Base-Backbone interact. energy: -0.042 local terms energy: -169.583004 where: bonds (distance) C4'-P energy: -26.906 bonds (distance) P-C4' energy: -32.327 flat angles C4'-P-C4' energy: -33.100 flat angles P-C4'-P energy: -26.443 tors. eta vs tors. theta energy: -50.808 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -579.882790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.882790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.015951 (E_RNA) where: Base-Base interactions energy: -423.918 where: short stacking energy: -159.527 Base-Backbone interact. energy: -0.043 local terms energy: -156.054919 where: bonds (distance) C4'-P energy: -30.033 bonds (distance) P-C4' energy: -25.261 flat angles C4'-P-C4' energy: -31.525 flat angles P-C4'-P energy: -19.027 tors. eta vs tors. theta energy: -50.209 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: 5, replica: 9 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -563.608519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.608519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.998159 (E_RNA) where: Base-Base interactions energy: -404.779 where: short stacking energy: -151.718 Base-Backbone interact. energy: -0.417 local terms energy: -158.802041 where: bonds (distance) C4'-P energy: -29.907 bonds (distance) P-C4' energy: -26.675 flat angles C4'-P-C4' energy: -31.693 flat angles P-C4'-P energy: -21.267 tors. eta vs tors. theta energy: -49.260 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: 6, replica: 4 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -563.837888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.837888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.072971 (E_RNA) where: Base-Base interactions energy: -415.407 where: short stacking energy: -156.698 Base-Backbone interact. energy: -0.001 local terms energy: -149.038334 where: bonds (distance) C4'-P energy: -26.180 bonds (distance) P-C4' energy: -24.078 flat angles C4'-P-C4' energy: -30.355 flat angles P-C4'-P energy: -21.265 tors. eta vs tors. theta energy: -47.160 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.374 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -548.753420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.753420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.049955 (E_RNA) where: Base-Base interactions energy: -405.119 where: short stacking energy: -152.862 Base-Backbone interact. energy: -0.002 local terms energy: -143.928821 where: bonds (distance) C4'-P energy: -26.658 bonds (distance) P-C4' energy: -18.000 flat angles C4'-P-C4' energy: -28.597 flat angles P-C4'-P energy: -22.582 tors. eta vs tors. theta energy: -48.093 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -548.188848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.188848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.235984 (E_RNA) where: Base-Base interactions energy: -412.496 where: short stacking energy: -156.375 Base-Backbone interact. energy: -0.240 local terms energy: -135.500276 where: bonds (distance) C4'-P energy: -19.771 bonds (distance) P-C4' energy: -18.060 flat angles C4'-P-C4' energy: -29.395 flat angles P-C4'-P energy: -21.874 tors. eta vs tors. theta energy: -46.400 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -507.584524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.584524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.027398 (E_RNA) where: Base-Base interactions energy: -374.640 where: short stacking energy: -139.422 Base-Backbone interact. energy: -0.563 local terms energy: -133.824365 where: bonds (distance) C4'-P energy: -25.463 bonds (distance) P-C4' energy: -25.280 flat angles C4'-P-C4' energy: -24.723 flat angles P-C4'-P energy: -18.358 tors. eta vs tors. theta energy: -40.000 Dist. restrs. and SS energy: 1.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -447.623496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.623496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.025847 (E_RNA) where: Base-Base interactions energy: -323.226 where: short stacking energy: -126.876 Base-Backbone interact. energy: -1.425 local terms energy: -126.374462 where: bonds (distance) C4'-P energy: -17.419 bonds (distance) P-C4' energy: -21.975 flat angles C4'-P-C4' energy: -29.370 flat angles P-C4'-P energy: -18.555 tors. eta vs tors. theta energy: -39.056 Dist. restrs. and SS energy: 3.402 (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: 7 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -596.879848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.879848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.049205 (E_RNA) where: Base-Base interactions energy: -430.217 where: short stacking energy: -161.089 Base-Backbone interact. energy: -0.000 local terms energy: -166.832346 where: bonds (distance) C4'-P energy: -26.003 bonds (distance) P-C4' energy: -28.678 flat angles C4'-P-C4' energy: -35.169 flat angles P-C4'-P energy: -27.726 tors. eta vs tors. theta energy: -49.256 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -584.178715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.178715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.309186 (E_RNA) where: Base-Base interactions energy: -417.236 where: short stacking energy: -158.508 Base-Backbone interact. energy: -0.294 local terms energy: -166.779972 where: bonds (distance) C4'-P energy: -25.321 bonds (distance) P-C4' energy: -28.659 flat angles C4'-P-C4' energy: -34.300 flat angles P-C4'-P energy: -28.190 tors. eta vs tors. theta energy: -50.310 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -584.005574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.005574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.098841 (E_RNA) where: Base-Base interactions energy: -425.239 where: short stacking energy: -160.197 Base-Backbone interact. energy: -0.048 local terms energy: -158.811896 where: bonds (distance) C4'-P energy: -27.720 bonds (distance) P-C4' energy: -29.401 flat angles C4'-P-C4' energy: -30.189 flat angles P-C4'-P energy: -22.492 tors. eta vs tors. theta energy: -49.009 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -595.585756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.585756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.665003 (E_RNA) where: Base-Base interactions energy: -430.039 where: short stacking energy: -159.132 Base-Backbone interact. energy: -0.001 local terms energy: -165.624851 where: bonds (distance) C4'-P energy: -31.522 bonds (distance) P-C4' energy: -27.695 flat angles C4'-P-C4' energy: -31.696 flat angles P-C4'-P energy: -23.550 tors. eta vs tors. theta energy: -51.162 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -566.621599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.621599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.794557 (E_RNA) where: Base-Base interactions energy: -421.617 where: short stacking energy: -156.694 Base-Backbone interact. energy: -0.001 local terms energy: -145.175984 where: bonds (distance) C4'-P energy: -19.934 bonds (distance) P-C4' energy: -20.342 flat angles C4'-P-C4' energy: -33.761 flat angles P-C4'-P energy: -22.058 tors. eta vs tors. theta energy: -49.081 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: 9 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -556.058047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.058047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.319664 (E_RNA) where: Base-Base interactions energy: -418.757 where: short stacking energy: -156.661 Base-Backbone interact. energy: -0.004 local terms energy: -137.557991 where: bonds (distance) C4'-P energy: -24.485 bonds (distance) P-C4' energy: -22.609 flat angles C4'-P-C4' energy: -20.462 flat angles P-C4'-P energy: -22.660 tors. eta vs tors. theta energy: -47.342 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -550.979690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.979690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.227312 (E_RNA) where: Base-Base interactions energy: -411.940 where: short stacking energy: -158.420 Base-Backbone interact. energy: -0.218 local terms energy: -139.257728 where: bonds (distance) C4'-P energy: -21.937 bonds (distance) P-C4' energy: -16.351 flat angles C4'-P-C4' energy: -31.617 flat angles P-C4'-P energy: -22.051 tors. eta vs tors. theta energy: -47.302 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.188 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -549.621928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.621928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.475933 (E_RNA) where: Base-Base interactions energy: -393.072 where: short stacking energy: -147.384 Base-Backbone interact. energy: -0.001 local terms energy: -157.402600 where: bonds (distance) C4'-P energy: -27.904 bonds (distance) P-C4' energy: -30.787 flat angles C4'-P-C4' energy: -30.447 flat angles P-C4'-P energy: -22.793 tors. eta vs tors. theta energy: -45.471 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: 9, replica: 6 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -488.264676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.264676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.807332 (E_RNA) where: Base-Base interactions energy: -356.383 where: short stacking energy: -134.119 Base-Backbone interact. energy: 0.661 local terms energy: -137.085096 where: bonds (distance) C4'-P energy: -20.001 bonds (distance) P-C4' energy: -23.434 flat angles C4'-P-C4' energy: -33.392 flat angles P-C4'-P energy: -21.125 tors. eta vs tors. theta energy: -39.133 Dist. restrs. and SS energy: 4.543 (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: 3 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -481.486649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.486649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.564634 (E_RNA) where: Base-Base interactions energy: -359.343 where: short stacking energy: -126.909 Base-Backbone interact. energy: 1.490 local terms energy: -125.710928 where: bonds (distance) C4'-P energy: -23.696 bonds (distance) P-C4' energy: -20.153 flat angles C4'-P-C4' energy: -29.347 flat angles P-C4'-P energy: -15.690 tors. eta vs tors. theta energy: -36.825 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: 1, replica: 7 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -599.317253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.317253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.508244 (E_RNA) where: Base-Base interactions energy: -434.371 where: short stacking energy: -164.750 Base-Backbone interact. energy: -0.001 local terms energy: -165.136441 where: bonds (distance) C4'-P energy: -27.441 bonds (distance) P-C4' energy: -28.717 flat angles C4'-P-C4' energy: -33.629 flat angles P-C4'-P energy: -25.688 tors. eta vs tors. theta energy: -49.662 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -586.097839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.097839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.658126 (E_RNA) where: Base-Base interactions energy: -424.552 where: short stacking energy: -161.528 Base-Backbone interact. energy: 0.209 local terms energy: -162.702773 where: bonds (distance) C4'-P energy: -24.774 bonds (distance) P-C4' energy: -30.879 flat angles C4'-P-C4' energy: -32.692 flat angles P-C4'-P energy: -25.751 tors. eta vs tors. theta energy: -48.606 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.388 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -582.650728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.650728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.872976 (E_RNA) where: Base-Base interactions energy: -429.017 where: short stacking energy: -160.716 Base-Backbone interact. energy: -0.004 local terms energy: -153.852493 where: bonds (distance) C4'-P energy: -21.251 bonds (distance) P-C4' energy: -30.008 flat angles C4'-P-C4' energy: -31.655 flat angles P-C4'-P energy: -21.009 tors. eta vs tors. theta energy: -49.929 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -586.704114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.704114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.859125 (E_RNA) where: Base-Base interactions energy: -427.711 where: short stacking energy: -165.370 Base-Backbone interact. energy: -0.000 local terms energy: -159.147384 where: bonds (distance) C4'-P energy: -23.369 bonds (distance) P-C4' energy: -28.065 flat angles C4'-P-C4' energy: -35.146 flat angles P-C4'-P energy: -24.194 tors. eta vs tors. theta energy: -48.374 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -567.534180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.534180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.687981 (E_RNA) where: Base-Base interactions energy: -414.744 where: short stacking energy: -156.754 Base-Backbone interact. energy: -0.010 local terms energy: -153.621334 where: bonds (distance) C4'-P energy: -22.779 bonds (distance) P-C4' energy: -23.172 flat angles C4'-P-C4' energy: -30.481 flat angles P-C4'-P energy: -27.361 tors. eta vs tors. theta energy: -49.828 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.687 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -565.023476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.023476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.401510 (E_RNA) where: Base-Base interactions energy: -417.359 where: short stacking energy: -161.877 Base-Backbone interact. energy: -0.001 local terms energy: -149.693386 where: bonds (distance) C4'-P energy: -28.806 bonds (distance) P-C4' energy: -23.470 flat angles C4'-P-C4' energy: -31.732 flat angles P-C4'-P energy: -17.925 tors. eta vs tors. theta energy: -47.760 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.652 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -563.105772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.105772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.351287 (E_RNA) where: Base-Base interactions energy: -400.172 where: short stacking energy: -149.823 Base-Backbone interact. energy: -0.047 local terms energy: -163.223249 where: bonds (distance) C4'-P energy: -30.035 bonds (distance) P-C4' energy: -29.929 flat angles C4'-P-C4' energy: -32.606 flat angles P-C4'-P energy: -22.402 tors. eta vs tors. theta energy: -48.252 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.091 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -538.838845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.838845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.958409 (E_RNA) where: Base-Base interactions energy: -400.075 where: short stacking energy: -155.016 Base-Backbone interact. energy: -0.002 local terms energy: -138.881009 where: bonds (distance) C4'-P energy: -23.213 bonds (distance) P-C4' energy: -12.811 flat angles C4'-P-C4' energy: -34.560 flat angles P-C4'-P energy: -19.342 tors. eta vs tors. theta energy: -48.955 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: 6 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -480.654478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.654478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.087037 (E_RNA) where: Base-Base interactions energy: -351.966 where: short stacking energy: -131.278 Base-Backbone interact. energy: 2.776 local terms energy: -138.050096 where: bonds (distance) C4'-P energy: -19.152 bonds (distance) P-C4' energy: -29.423 flat angles C4'-P-C4' energy: -28.956 flat angles P-C4'-P energy: -18.045 tors. eta vs tors. theta energy: -42.474 Dist. restrs. and SS energy: 4.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.153 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -491.626626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.626626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.617979 (E_RNA) where: Base-Base interactions energy: -370.203 where: short stacking energy: -134.182 Base-Backbone interact. energy: -0.080 local terms energy: -122.335110 where: bonds (distance) C4'-P energy: -17.164 bonds (distance) P-C4' energy: -19.727 flat angles C4'-P-C4' energy: -25.776 flat angles P-C4'-P energy: -20.795 tors. eta vs tors. theta energy: -38.873 Dist. restrs. and SS energy: 0.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -608.470863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.470863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.881444 (E_RNA) where: Base-Base interactions energy: -441.331 where: short stacking energy: -168.790 Base-Backbone interact. energy: -0.001 local terms energy: -167.549894 where: bonds (distance) C4'-P energy: -31.414 bonds (distance) P-C4' energy: -26.309 flat angles C4'-P-C4' energy: -32.189 flat angles P-C4'-P energy: -28.886 tors. eta vs tors. theta energy: -48.752 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -584.528385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.528385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.739966 (E_RNA) where: Base-Base interactions energy: -423.698 where: short stacking energy: -160.260 Base-Backbone interact. energy: -0.042 local terms energy: -161.000157 where: bonds (distance) C4'-P energy: -30.444 bonds (distance) P-C4' energy: -31.280 flat angles C4'-P-C4' energy: -28.589 flat angles P-C4'-P energy: -24.211 tors. eta vs tors. theta energy: -46.476 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -587.663206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.663206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.811210 (E_RNA) where: Base-Base interactions energy: -428.174 where: short stacking energy: -160.697 Base-Backbone interact. energy: -0.518 local terms energy: -159.259887 where: bonds (distance) C4'-P energy: -23.022 bonds (distance) P-C4' energy: -28.792 flat angles C4'-P-C4' energy: -31.334 flat angles P-C4'-P energy: -25.420 tors. eta vs tors. theta energy: -50.693 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.141 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -581.679868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.679868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.995910 (E_RNA) where: Base-Base interactions energy: -420.213 where: short stacking energy: -155.224 Base-Backbone interact. energy: -0.001 local terms energy: -161.781352 where: bonds (distance) C4'-P energy: -26.561 bonds (distance) P-C4' energy: -28.550 flat angles C4'-P-C4' energy: -33.819 flat angles P-C4'-P energy: -21.971 tors. eta vs tors. theta energy: -50.880 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -567.545839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.545839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.742178 (E_RNA) where: Base-Base interactions energy: -412.276 where: short stacking energy: -156.950 Base-Backbone interact. energy: -0.000 local terms energy: -156.186611 where: bonds (distance) C4'-P energy: -28.957 bonds (distance) P-C4' energy: -23.268 flat angles C4'-P-C4' energy: -32.131 flat angles P-C4'-P energy: -23.958 tors. eta vs tors. theta energy: -47.873 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.721 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -551.382287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.382287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.738783 (E_RNA) where: Base-Base interactions energy: -411.515 where: short stacking energy: -159.505 Base-Backbone interact. energy: -0.026 local terms energy: -140.314670 where: bonds (distance) C4'-P energy: -27.324 bonds (distance) P-C4' energy: -23.838 flat angles C4'-P-C4' energy: -23.515 flat angles P-C4'-P energy: -15.641 tors. eta vs tors. theta energy: -49.997 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.117 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -550.613251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.613251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.957155 (E_RNA) where: Base-Base interactions energy: -404.121 where: short stacking energy: -151.224 Base-Backbone interact. energy: -0.005 local terms energy: -146.830946 where: bonds (distance) C4'-P energy: -23.477 bonds (distance) P-C4' energy: -25.584 flat angles C4'-P-C4' energy: -32.007 flat angles P-C4'-P energy: -17.157 tors. eta vs tors. theta energy: -48.606 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -558.716892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.716892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.164444 (E_RNA) where: Base-Base interactions energy: -413.986 where: short stacking energy: -151.383 Base-Backbone interact. energy: -0.002 local terms energy: -145.317910 where: bonds (distance) C4'-P energy: -25.906 bonds (distance) P-C4' energy: -23.387 flat angles C4'-P-C4' energy: -29.759 flat angles P-C4'-P energy: -17.759 tors. eta vs tors. theta energy: -48.506 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.142 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -480.550013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.550013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.607126 (E_RNA) where: Base-Base interactions energy: -345.064 where: short stacking energy: -130.675 Base-Backbone interact. energy: -0.136 local terms energy: -141.236296 where: bonds (distance) C4'-P energy: -24.552 bonds (distance) P-C4' energy: -24.218 flat angles C4'-P-C4' energy: -32.659 flat angles P-C4'-P energy: -18.416 tors. eta vs tors. theta energy: -41.392 Dist. restrs. and SS energy: 4.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.829 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -499.717175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.717175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.886919 (E_RNA) where: Base-Base interactions energy: -377.319 where: short stacking energy: -134.768 Base-Backbone interact. energy: -0.039 local terms energy: -123.529600 where: bonds (distance) C4'-P energy: -19.905 bonds (distance) P-C4' energy: -20.583 flat angles C4'-P-C4' energy: -28.861 flat angles P-C4'-P energy: -14.243 tors. eta vs tors. theta energy: -39.938 Dist. restrs. and SS energy: 1.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -598.248175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.248175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.414253 (E_RNA) where: Base-Base interactions energy: -427.708 where: short stacking energy: -163.325 Base-Backbone interact. energy: -0.004 local terms energy: -170.702296 where: bonds (distance) C4'-P energy: -29.528 bonds (distance) P-C4' energy: -30.236 flat angles C4'-P-C4' energy: -33.830 flat angles P-C4'-P energy: -25.237 tors. eta vs tors. theta energy: -51.871 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -589.610078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.610078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.920501 (E_RNA) where: Base-Base interactions energy: -429.058 where: short stacking energy: -162.418 Base-Backbone interact. energy: -0.002 local terms energy: -160.860581 where: bonds (distance) C4'-P energy: -28.696 bonds (distance) P-C4' energy: -26.177 flat angles C4'-P-C4' energy: -34.085 flat angles P-C4'-P energy: -23.243 tors. eta vs tors. theta energy: -48.659 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -577.902643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.902643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.152860 (E_RNA) where: Base-Base interactions energy: -424.022 where: short stacking energy: -164.386 Base-Backbone interact. energy: -0.001 local terms energy: -154.130057 where: bonds (distance) C4'-P energy: -19.631 bonds (distance) P-C4' energy: -30.593 flat angles C4'-P-C4' energy: -29.589 flat angles P-C4'-P energy: -25.164 tors. eta vs tors. theta energy: -49.152 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: 4, replica: 5 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -579.465304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.465304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.761267 (E_RNA) where: Base-Base interactions energy: -428.208 where: short stacking energy: -164.079 Base-Backbone interact. energy: -0.028 local terms energy: -151.524997 where: bonds (distance) C4'-P energy: -20.267 bonds (distance) P-C4' energy: -29.240 flat angles C4'-P-C4' energy: -32.458 flat angles P-C4'-P energy: -21.358 tors. eta vs tors. theta energy: -48.203 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -572.168464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.168464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.204478 (E_RNA) where: Base-Base interactions energy: -413.603 where: short stacking energy: -157.514 Base-Backbone interact. energy: -0.281 local terms energy: -158.320590 where: bonds (distance) C4'-P energy: -26.803 bonds (distance) P-C4' energy: -28.505 flat angles C4'-P-C4' energy: -29.632 flat angles P-C4'-P energy: -23.564 tors. eta vs tors. theta energy: -49.816 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -556.491879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.491879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.825888 (E_RNA) where: Base-Base interactions energy: -413.932 where: short stacking energy: -154.208 Base-Backbone interact. energy: -0.059 local terms energy: -142.834548 where: bonds (distance) C4'-P energy: -22.316 bonds (distance) P-C4' energy: -23.808 flat angles C4'-P-C4' energy: -26.270 flat angles P-C4'-P energy: -21.693 tors. eta vs tors. theta energy: -48.748 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -546.272287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.272287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.353591 (E_RNA) where: Base-Base interactions energy: -406.860 where: short stacking energy: -156.369 Base-Backbone interact. energy: -0.014 local terms energy: -139.479647 where: bonds (distance) C4'-P energy: -17.015 bonds (distance) P-C4' energy: -20.408 flat angles C4'-P-C4' energy: -28.288 flat angles P-C4'-P energy: -24.746 tors. eta vs tors. theta energy: -49.022 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -552.461103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.461103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.696941 (E_RNA) where: Base-Base interactions energy: -403.957 where: short stacking energy: -150.299 Base-Backbone interact. energy: -0.531 local terms energy: -148.208394 where: bonds (distance) C4'-P energy: -19.833 bonds (distance) P-C4' energy: -23.109 flat angles C4'-P-C4' energy: -33.385 flat angles P-C4'-P energy: -23.439 tors. eta vs tors. theta energy: -48.443 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -463.303136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.303136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.126926 (E_RNA) where: Base-Base interactions energy: -344.816 where: short stacking energy: -130.696 Base-Backbone interact. energy: -0.158 local terms energy: -122.394675 where: bonds (distance) C4'-P energy: -25.291 bonds (distance) P-C4' energy: -22.443 flat angles C4'-P-C4' energy: -24.273 flat angles P-C4'-P energy: -13.900 tors. eta vs tors. theta energy: -36.487 Dist. restrs. and SS energy: 1.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.242 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -508.234986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.234986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.694594 (E_RNA) where: Base-Base interactions energy: -370.250 where: short stacking energy: -136.245 Base-Backbone interact. energy: -0.097 local terms energy: -138.347454 where: bonds (distance) C4'-P energy: -18.323 bonds (distance) P-C4' energy: -30.246 flat angles C4'-P-C4' energy: -31.406 flat angles P-C4'-P energy: -12.891 tors. eta vs tors. theta energy: -45.481 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: 7 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -594.644422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.644422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.115625 (E_RNA) where: Base-Base interactions energy: -431.027 where: short stacking energy: -164.544 Base-Backbone interact. energy: -0.075 local terms energy: -164.013666 where: bonds (distance) C4'-P energy: -27.001 bonds (distance) P-C4' energy: -28.154 flat angles C4'-P-C4' energy: -32.505 flat angles P-C4'-P energy: -25.881 tors. eta vs tors. theta energy: -50.472 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -594.354030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.354030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.520356 (E_RNA) where: Base-Base interactions energy: -430.361 where: short stacking energy: -165.342 Base-Backbone interact. energy: -0.001 local terms energy: -164.737744 where: bonds (distance) C4'-P energy: -29.593 bonds (distance) P-C4' energy: -24.693 flat angles C4'-P-C4' energy: -30.491 flat angles P-C4'-P energy: -28.626 tors. eta vs tors. theta energy: -51.335 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.579 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -579.442862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.442862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.801877 (E_RNA) where: Base-Base interactions energy: -422.890 where: short stacking energy: -158.358 Base-Backbone interact. energy: -0.047 local terms energy: -156.864788 where: bonds (distance) C4'-P energy: -21.706 bonds (distance) P-C4' energy: -29.405 flat angles C4'-P-C4' energy: -31.768 flat angles P-C4'-P energy: -24.700 tors. eta vs tors. theta energy: -49.286 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -580.353284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.353284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.837218 (E_RNA) where: Base-Base interactions energy: -417.982 where: short stacking energy: -154.750 Base-Backbone interact. energy: -0.019 local terms energy: -162.836115 where: bonds (distance) C4'-P energy: -28.956 bonds (distance) P-C4' energy: -29.879 flat angles C4'-P-C4' energy: -34.845 flat angles P-C4'-P energy: -21.892 tors. eta vs tors. theta energy: -47.263 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -569.599462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.599462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.115659 (E_RNA) where: Base-Base interactions energy: -411.842 where: short stacking energy: -152.516 Base-Backbone interact. energy: -0.002 local terms energy: -159.318072 where: bonds (distance) C4'-P energy: -24.656 bonds (distance) P-C4' energy: -31.943 flat angles C4'-P-C4' energy: -31.498 flat angles P-C4'-P energy: -22.625 tors. eta vs tors. theta energy: -48.596 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.046 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -562.866897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.866897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.303111 (E_RNA) where: Base-Base interactions energy: -414.278 where: short stacking energy: -159.692 Base-Backbone interact. energy: -0.123 local terms energy: -148.902160 where: bonds (distance) C4'-P energy: -25.356 bonds (distance) P-C4' energy: -24.131 flat angles C4'-P-C4' energy: -29.037 flat angles P-C4'-P energy: -20.772 tors. eta vs tors. theta energy: -49.605 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -547.902463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.902463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.143170 (E_RNA) where: Base-Base interactions energy: -407.841 where: short stacking energy: -154.213 Base-Backbone interact. energy: -0.013 local terms energy: -140.387984 where: bonds (distance) C4'-P energy: -26.708 bonds (distance) P-C4' energy: -21.261 flat angles C4'-P-C4' energy: -29.598 flat angles P-C4'-P energy: -15.067 tors. eta vs tors. theta energy: -47.754 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.099 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -537.817207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.817207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.245908 (E_RNA) where: Base-Base interactions energy: -397.851 where: short stacking energy: -153.542 Base-Backbone interact. energy: -0.010 local terms energy: -140.404387 where: bonds (distance) C4'-P energy: -21.219 bonds (distance) P-C4' energy: -21.766 flat angles C4'-P-C4' energy: -30.873 flat angles P-C4'-P energy: -18.122 tors. eta vs tors. theta energy: -48.423 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.020 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -501.263648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.263648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.489773 (E_RNA) where: Base-Base interactions energy: -366.261 where: short stacking energy: -136.132 Base-Backbone interact. energy: -0.018 local terms energy: -137.210818 where: bonds (distance) C4'-P energy: -27.331 bonds (distance) P-C4' energy: -22.997 flat angles C4'-P-C4' energy: -24.780 flat angles P-C4'-P energy: -21.797 tors. eta vs tors. theta energy: -40.306 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: 10, replica: 6 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -455.772288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.772288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.731214 (E_RNA) where: Base-Base interactions energy: -336.473 where: short stacking energy: -124.302 Base-Backbone interact. energy: 0.031 local terms energy: -125.702784 where: bonds (distance) C4'-P energy: -27.357 bonds (distance) P-C4' energy: -20.347 flat angles C4'-P-C4' energy: -23.824 flat angles P-C4'-P energy: -21.808 tors. eta vs tors. theta energy: -32.368 Dist. restrs. and SS energy: 5.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.414 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -601.350390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.350390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.659131 (E_RNA) where: Base-Base interactions energy: -432.116 where: short stacking energy: -166.388 Base-Backbone interact. energy: -0.413 local terms energy: -169.130132 where: bonds (distance) C4'-P energy: -27.597 bonds (distance) P-C4' energy: -29.360 flat angles C4'-P-C4' energy: -34.212 flat angles P-C4'-P energy: -24.809 tors. eta vs tors. theta energy: -53.152 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -584.642513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.642513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.956157 (E_RNA) where: Base-Base interactions energy: -423.274 where: short stacking energy: -162.228 Base-Backbone interact. energy: -0.001 local terms energy: -161.681691 where: bonds (distance) C4'-P energy: -28.065 bonds (distance) P-C4' energy: -26.409 flat angles C4'-P-C4' energy: -32.244 flat angles P-C4'-P energy: -23.949 tors. eta vs tors. theta energy: -51.015 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: 1 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -591.023101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.023101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.488070 (E_RNA) where: Base-Base interactions energy: -437.582 where: short stacking energy: -171.303 Base-Backbone interact. energy: -0.006 local terms energy: -153.899834 where: bonds (distance) C4'-P energy: -26.791 bonds (distance) P-C4' energy: -29.205 flat angles C4'-P-C4' energy: -24.666 flat angles P-C4'-P energy: -24.598 tors. eta vs tors. theta energy: -48.640 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -573.216303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.216303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.652547 (E_RNA) where: Base-Base interactions energy: -416.998 where: short stacking energy: -159.301 Base-Backbone interact. energy: -0.004 local terms energy: -156.650478 where: bonds (distance) C4'-P energy: -28.603 bonds (distance) P-C4' energy: -27.000 flat angles C4'-P-C4' energy: -30.724 flat angles P-C4'-P energy: -22.669 tors. eta vs tors. theta energy: -47.655 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -570.131780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.131780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.412691 (E_RNA) where: Base-Base interactions energy: -422.770 where: short stacking energy: -166.290 Base-Backbone interact. energy: -0.001 local terms energy: -147.641739 where: bonds (distance) C4'-P energy: -24.170 bonds (distance) P-C4' energy: -29.578 flat angles C4'-P-C4' energy: -27.208 flat angles P-C4'-P energy: -18.032 tors. eta vs tors. theta energy: -48.654 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -550.482495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.482495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.770041 (E_RNA) where: Base-Base interactions energy: -416.044 where: short stacking energy: -153.924 Base-Backbone interact. energy: -0.007 local terms energy: -136.993732 where: bonds (distance) C4'-P energy: -19.932 bonds (distance) P-C4' energy: -27.399 flat angles C4'-P-C4' energy: -20.742 flat angles P-C4'-P energy: -19.266 tors. eta vs tors. theta energy: -49.654 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.275 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -546.290444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.290444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.043414 (E_RNA) where: Base-Base interactions energy: -407.193 where: short stacking energy: -155.972 Base-Backbone interact. energy: -0.003 local terms energy: -139.847453 where: bonds (distance) C4'-P energy: -19.555 bonds (distance) P-C4' energy: -27.064 flat angles C4'-P-C4' energy: -30.497 flat angles P-C4'-P energy: -15.270 tors. eta vs tors. theta energy: -47.463 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: 8, replica: 2 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -538.814491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.814491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.318547 (E_RNA) where: Base-Base interactions energy: -403.652 where: short stacking energy: -152.715 Base-Backbone interact. energy: -0.001 local terms energy: -135.665055 where: bonds (distance) C4'-P energy: -20.854 bonds (distance) P-C4' energy: -26.800 flat angles C4'-P-C4' energy: -22.090 flat angles P-C4'-P energy: -18.093 tors. eta vs tors. theta energy: -47.828 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: 9, replica: 3 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -495.768282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.768282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.645536 (E_RNA) where: Base-Base interactions energy: -365.415 where: short stacking energy: -132.597 Base-Backbone interact. energy: 2.594 local terms energy: -133.824649 where: bonds (distance) C4'-P energy: -21.395 bonds (distance) P-C4' energy: -25.178 flat angles C4'-P-C4' energy: -28.138 flat angles P-C4'-P energy: -20.403 tors. eta vs tors. theta energy: -38.710 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: 6 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -477.264983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.264983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.856065 (E_RNA) where: Base-Base interactions energy: -366.889 where: short stacking energy: -131.356 Base-Backbone interact. energy: 0.611 local terms energy: -113.577745 where: bonds (distance) C4'-P energy: -15.210 bonds (distance) P-C4' energy: -22.243 flat angles C4'-P-C4' energy: -25.822 flat angles P-C4'-P energy: -18.762 tors. eta vs tors. theta energy: -31.540 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: 1, replica: 5 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -584.960263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.960263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.174677 (E_RNA) where: Base-Base interactions energy: -418.932 where: short stacking energy: -159.084 Base-Backbone interact. energy: -0.292 local terms energy: -165.950480 where: bonds (distance) C4'-P energy: -28.425 bonds (distance) P-C4' energy: -30.091 flat angles C4'-P-C4' energy: -32.710 flat angles P-C4'-P energy: -24.126 tors. eta vs tors. theta energy: -50.599 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -596.167192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.167192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.228723 (E_RNA) where: Base-Base interactions energy: -421.334 where: short stacking energy: -162.271 Base-Backbone interact. energy: -0.042 local terms energy: -174.852676 where: bonds (distance) C4'-P energy: -28.459 bonds (distance) P-C4' energy: -32.282 flat angles C4'-P-C4' energy: -34.484 flat angles P-C4'-P energy: -28.832 tors. eta vs tors. theta energy: -50.796 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -579.960414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.960414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.135172 (E_RNA) where: Base-Base interactions energy: -420.411 where: short stacking energy: -157.893 Base-Backbone interact. energy: -0.003 local terms energy: -159.720624 where: bonds (distance) C4'-P energy: -26.649 bonds (distance) P-C4' energy: -30.360 flat angles C4'-P-C4' energy: -30.582 flat angles P-C4'-P energy: -24.735 tors. eta vs tors. theta energy: -47.394 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -573.418563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.418563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.778657 (E_RNA) where: Base-Base interactions energy: -414.445 where: short stacking energy: -155.716 Base-Backbone interact. energy: -0.001 local terms energy: -159.332827 where: bonds (distance) C4'-P energy: -26.558 bonds (distance) P-C4' energy: -25.768 flat angles C4'-P-C4' energy: -33.872 flat angles P-C4'-P energy: -24.620 tors. eta vs tors. theta energy: -48.514 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: 5, replica: 9 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -564.467283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.467283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.849356 (E_RNA) where: Base-Base interactions energy: -414.263 where: short stacking energy: -156.091 Base-Backbone interact. energy: -0.016 local terms energy: -152.144625 where: bonds (distance) C4'-P energy: -27.522 bonds (distance) P-C4' energy: -21.629 flat angles C4'-P-C4' energy: -28.647 flat angles P-C4'-P energy: -23.355 tors. eta vs tors. theta energy: -50.992 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.575 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -572.083235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.083235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.385898 (E_RNA) where: Base-Base interactions energy: -413.750 where: short stacking energy: -158.609 Base-Backbone interact. energy: -0.004 local terms energy: -158.631363 where: bonds (distance) C4'-P energy: -24.553 bonds (distance) P-C4' energy: -29.091 flat angles C4'-P-C4' energy: -28.388 flat angles P-C4'-P energy: -25.899 tors. eta vs tors. theta energy: -50.700 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: 2 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -575.798704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.798704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.467667 (E_RNA) where: Base-Base interactions energy: -408.996 where: short stacking energy: -155.956 Base-Backbone interact. energy: -0.001 local terms energy: -167.795164 where: bonds (distance) C4'-P energy: -27.837 bonds (distance) P-C4' energy: -31.715 flat angles C4'-P-C4' energy: -32.575 flat angles P-C4'-P energy: -25.032 tors. eta vs tors. theta energy: -50.636 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.324 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -546.002038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.002038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.307890 (E_RNA) where: Base-Base interactions energy: -401.754 where: short stacking energy: -156.855 Base-Backbone interact. energy: -0.217 local terms energy: -144.336070 where: bonds (distance) C4'-P energy: -24.213 bonds (distance) P-C4' energy: -19.522 flat angles C4'-P-C4' energy: -30.726 flat angles P-C4'-P energy: -21.751 tors. eta vs tors. theta energy: -48.123 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: 3 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -499.880931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.880931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.392420 (E_RNA) where: Base-Base interactions energy: -381.762 where: short stacking energy: -140.919 Base-Backbone interact. energy: -0.066 local terms energy: -118.565265 where: bonds (distance) C4'-P energy: -16.670 bonds (distance) P-C4' energy: -27.885 flat angles C4'-P-C4' energy: -23.065 flat angles P-C4'-P energy: -12.537 tors. eta vs tors. theta energy: -38.409 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -428.026705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.026705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.747916 (E_RNA) where: Base-Base interactions energy: -316.659 where: short stacking energy: -118.908 Base-Backbone interact. energy: -0.461 local terms energy: -116.627358 where: bonds (distance) C4'-P energy: -25.693 bonds (distance) P-C4' energy: -23.702 flat angles C4'-P-C4' energy: -20.953 flat angles P-C4'-P energy: -17.706 tors. eta vs tors. theta energy: -28.573 Dist. restrs. and SS energy: 5.721 (S_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: 377 Temperature: 0.900000 Total energy: -591.707804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.707804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.853172 (E_RNA) where: Base-Base interactions energy: -429.976 where: short stacking energy: -161.556 Base-Backbone interact. energy: -0.003 local terms energy: -161.873939 where: bonds (distance) C4'-P energy: -25.260 bonds (distance) P-C4' energy: -28.548 flat angles C4'-P-C4' energy: -31.345 flat angles P-C4'-P energy: -26.406 tors. eta vs tors. theta energy: -50.315 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -599.067264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.067264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.160626 (E_RNA) where: Base-Base interactions energy: -434.373 where: short stacking energy: -163.866 Base-Backbone interact. energy: -0.001 local terms energy: -164.786744 where: bonds (distance) C4'-P energy: -30.548 bonds (distance) P-C4' energy: -21.265 flat angles C4'-P-C4' energy: -34.334 flat angles P-C4'-P energy: -26.693 tors. eta vs tors. theta energy: -51.946 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -583.008897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.008897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.179324 (E_RNA) where: Base-Base interactions energy: -426.269 where: short stacking energy: -158.995 Base-Backbone interact. energy: -0.007 local terms energy: -156.904014 where: bonds (distance) C4'-P energy: -26.060 bonds (distance) P-C4' energy: -29.191 flat angles C4'-P-C4' energy: -31.037 flat angles P-C4'-P energy: -19.557 tors. eta vs tors. theta energy: -51.059 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -574.642996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.642996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.967960 (E_RNA) where: Base-Base interactions energy: -411.610 where: short stacking energy: -153.777 Base-Backbone interact. energy: -0.288 local terms energy: -163.386398 where: bonds (distance) C4'-P energy: -30.975 bonds (distance) P-C4' energy: -27.491 flat angles C4'-P-C4' energy: -31.819 flat angles P-C4'-P energy: -23.903 tors. eta vs tors. theta energy: -49.198 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.317 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -584.193046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.193046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.441060 (E_RNA) where: Base-Base interactions energy: -425.866 where: short stacking energy: -162.330 Base-Backbone interact. energy: -0.001 local terms energy: -158.574032 where: bonds (distance) C4'-P energy: -26.135 bonds (distance) P-C4' energy: -24.234 flat angles C4'-P-C4' energy: -31.754 flat angles P-C4'-P energy: -26.138 tors. eta vs tors. theta energy: -50.312 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -569.558260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.558260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.779840 (E_RNA) where: Base-Base interactions energy: -424.788 where: short stacking energy: -158.694 Base-Backbone interact. energy: -0.003 local terms energy: -145.248715 where: bonds (distance) C4'-P energy: -18.729 bonds (distance) P-C4' energy: -28.716 flat angles C4'-P-C4' energy: -24.742 flat angles P-C4'-P energy: -25.225 tors. eta vs tors. theta energy: -47.836 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.260 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -557.405432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.405432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.778512 (E_RNA) where: Base-Base interactions energy: -409.007 where: short stacking energy: -150.013 Base-Backbone interact. energy: -0.158 local terms energy: -148.613491 where: bonds (distance) C4'-P energy: -22.621 bonds (distance) P-C4' energy: -29.550 flat angles C4'-P-C4' energy: -25.795 flat angles P-C4'-P energy: -21.276 tors. eta vs tors. theta energy: -49.372 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: 8, replica: 10 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -557.684291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.684291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.338576 (E_RNA) where: Base-Base interactions energy: -414.844 where: short stacking energy: -158.579 Base-Backbone interact. energy: -0.002 local terms energy: -143.491952 where: bonds (distance) C4'-P energy: -20.118 bonds (distance) P-C4' energy: -24.926 flat angles C4'-P-C4' energy: -28.869 flat angles P-C4'-P energy: -22.703 tors. eta vs tors. theta energy: -46.875 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: 9, replica: 3 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -491.372061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.372061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.687407 (E_RNA) where: Base-Base interactions energy: -363.402 where: short stacking energy: -133.783 Base-Backbone interact. energy: 0.810 local terms energy: -129.095035 where: bonds (distance) C4'-P energy: -24.219 bonds (distance) P-C4' energy: -22.557 flat angles C4'-P-C4' energy: -29.671 flat angles P-C4'-P energy: -16.395 tors. eta vs tors. theta energy: -36.253 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -460.241234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.241234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.576769 (E_RNA) where: Base-Base interactions energy: -351.591 where: short stacking energy: -135.262 Base-Backbone interact. energy: 0.770 local terms energy: -113.756288 where: bonds (distance) C4'-P energy: -16.428 bonds (distance) P-C4' energy: -19.482 flat angles C4'-P-C4' energy: -26.154 flat angles P-C4'-P energy: -15.835 tors. eta vs tors. theta energy: -35.858 Dist. restrs. and SS energy: 4.336 (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: 4 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -596.991235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.991235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.371978 (E_RNA) where: Base-Base interactions energy: -427.661 where: short stacking energy: -164.276 Base-Backbone interact. energy: -0.174 local terms energy: -169.536417 where: bonds (distance) C4'-P energy: -27.444 bonds (distance) P-C4' energy: -32.166 flat angles C4'-P-C4' energy: -33.652 flat angles P-C4'-P energy: -24.875 tors. eta vs tors. theta energy: -51.401 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -584.402633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.402633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.808092 (E_RNA) where: Base-Base interactions energy: -424.516 where: short stacking energy: -153.412 Base-Backbone interact. energy: -0.233 local terms energy: -160.058530 where: bonds (distance) C4'-P energy: -27.448 bonds (distance) P-C4' energy: -29.758 flat angles C4'-P-C4' energy: -29.062 flat angles P-C4'-P energy: -24.251 tors. eta vs tors. theta energy: -49.539 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -593.578056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.578056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.953060 (E_RNA) where: Base-Base interactions energy: -425.057 where: short stacking energy: -165.234 Base-Backbone interact. energy: -0.001 local terms energy: -168.894729 where: bonds (distance) C4'-P energy: -29.423 bonds (distance) P-C4' energy: -30.623 flat angles C4'-P-C4' energy: -32.058 flat angles P-C4'-P energy: -26.414 tors. eta vs tors. theta energy: -50.377 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: 9 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -579.809659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.809659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.095752 (E_RNA) where: Base-Base interactions energy: -424.468 where: short stacking energy: -166.315 Base-Backbone interact. energy: -0.000 local terms energy: -158.713892 where: bonds (distance) C4'-P energy: -22.227 bonds (distance) P-C4' energy: -24.964 flat angles C4'-P-C4' energy: -32.316 flat angles P-C4'-P energy: -29.100 tors. eta vs tors. theta energy: -50.107 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.087 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -573.456124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.456124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.634756 (E_RNA) where: Base-Base interactions energy: -413.843 where: short stacking energy: -158.735 Base-Backbone interact. energy: -0.002 local terms energy: -159.789832 where: bonds (distance) C4'-P energy: -26.738 bonds (distance) P-C4' energy: -28.389 flat angles C4'-P-C4' energy: -30.087 flat angles P-C4'-P energy: -24.385 tors. eta vs tors. theta energy: -50.191 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -558.087275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.087275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.561562 (E_RNA) where: Base-Base interactions energy: -418.180 where: short stacking energy: -162.261 Base-Backbone interact. energy: -0.003 local terms energy: -140.378761 where: bonds (distance) C4'-P energy: -17.089 bonds (distance) P-C4' energy: -14.430 flat angles C4'-P-C4' energy: -36.043 flat angles P-C4'-P energy: -25.233 tors. eta vs tors. theta energy: -47.584 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -561.446751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.446751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.952972 (E_RNA) where: Base-Base interactions energy: -410.956 where: short stacking energy: -153.744 Base-Backbone interact. energy: -0.214 local terms energy: -151.710140 where: bonds (distance) C4'-P energy: -19.703 bonds (distance) P-C4' energy: -27.807 flat angles C4'-P-C4' energy: -31.603 flat angles P-C4'-P energy: -22.576 tors. eta vs tors. theta energy: -50.021 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.927 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -551.047844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.047844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.549831 (E_RNA) where: Base-Base interactions energy: -410.081 where: short stacking energy: -154.637 Base-Backbone interact. energy: 0.055 local terms energy: -141.524229 where: bonds (distance) C4'-P energy: -22.985 bonds (distance) P-C4' energy: -23.300 flat angles C4'-P-C4' energy: -26.711 flat angles P-C4'-P energy: -19.569 tors. eta vs tors. theta energy: -48.959 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -479.241667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.241667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.108172 (E_RNA) where: Base-Base interactions energy: -349.834 where: short stacking energy: -125.952 Base-Backbone interact. energy: 0.205 local terms energy: -131.786062 where: bonds (distance) C4'-P energy: -20.588 bonds (distance) P-C4' energy: -25.900 flat angles C4'-P-C4' energy: -29.644 flat angles P-C4'-P energy: -18.690 tors. eta vs tors. theta energy: -36.964 Dist. restrs. and SS energy: 1.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.308 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -485.951392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.951392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.688583 (E_RNA) where: Base-Base interactions energy: -360.024 where: short stacking energy: -129.226 Base-Backbone interact. energy: -0.379 local terms energy: -126.285263 where: bonds (distance) C4'-P energy: -22.667 bonds (distance) P-C4' energy: -22.358 flat angles C4'-P-C4' energy: -30.298 flat angles P-C4'-P energy: -14.938 tors. eta vs tors. theta energy: -36.024 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: 1, replica: 4 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -597.541435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.541435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.648091 (E_RNA) where: Base-Base interactions energy: -423.314 where: short stacking energy: -163.507 Base-Backbone interact. energy: -0.002 local terms energy: -174.332031 where: bonds (distance) C4'-P energy: -32.358 bonds (distance) P-C4' energy: -29.907 flat angles C4'-P-C4' energy: -34.717 flat angles P-C4'-P energy: -28.057 tors. eta vs tors. theta energy: -49.292 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -589.903993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.903993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.966396 (E_RNA) where: Base-Base interactions energy: -434.539 where: short stacking energy: -165.116 Base-Backbone interact. energy: -0.003 local terms energy: -155.424064 where: bonds (distance) C4'-P energy: -26.491 bonds (distance) P-C4' energy: -21.759 flat angles C4'-P-C4' energy: -33.391 flat angles P-C4'-P energy: -23.989 tors. eta vs tors. theta energy: -49.793 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -567.046831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.046831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.241544 (E_RNA) where: Base-Base interactions energy: -418.652 where: short stacking energy: -159.024 Base-Backbone interact. energy: -0.082 local terms energy: -148.507483 where: bonds (distance) C4'-P energy: -24.884 bonds (distance) P-C4' energy: -27.189 flat angles C4'-P-C4' energy: -27.415 flat angles P-C4'-P energy: -21.370 tors. eta vs tors. theta energy: -47.649 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -583.756269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.756269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.924162 (E_RNA) where: Base-Base interactions energy: -422.209 where: short stacking energy: -159.661 Base-Backbone interact. energy: -0.008 local terms energy: -161.707186 where: bonds (distance) C4'-P energy: -27.332 bonds (distance) P-C4' energy: -24.830 flat angles C4'-P-C4' energy: -33.390 flat angles P-C4'-P energy: -24.599 tors. eta vs tors. theta energy: -51.555 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -570.014063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.014063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.389341 (E_RNA) where: Base-Base interactions energy: -417.266 where: short stacking energy: -158.774 Base-Backbone interact. energy: -0.003 local terms energy: -153.566699 where: bonds (distance) C4'-P energy: -24.746 bonds (distance) P-C4' energy: -25.331 flat angles C4'-P-C4' energy: -27.947 flat angles P-C4'-P energy: -26.437 tors. eta vs tors. theta energy: -49.106 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.447 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -564.453210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.453210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.651204 (E_RNA) where: Base-Base interactions energy: -413.016 where: short stacking energy: -158.607 Base-Backbone interact. energy: -0.001 local terms energy: -151.634385 where: bonds (distance) C4'-P energy: -25.001 bonds (distance) P-C4' energy: -26.148 flat angles C4'-P-C4' energy: -30.392 flat angles P-C4'-P energy: -20.711 tors. eta vs tors. theta energy: -49.383 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -557.667143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.667143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.130446 (E_RNA) where: Base-Base interactions energy: -412.062 where: short stacking energy: -158.667 Base-Backbone interact. energy: -0.031 local terms energy: -147.214874 where: bonds (distance) C4'-P energy: -18.033 bonds (distance) P-C4' energy: -23.785 flat angles C4'-P-C4' energy: -32.233 flat angles P-C4'-P energy: -23.629 tors. eta vs tors. theta energy: -49.535 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.177 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -549.028395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.028395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.456724 (E_RNA) where: Base-Base interactions energy: -401.228 where: short stacking energy: -152.541 Base-Backbone interact. energy: -0.004 local terms energy: -148.224572 where: bonds (distance) C4'-P energy: -15.435 bonds (distance) P-C4' energy: -33.042 flat angles C4'-P-C4' energy: -28.054 flat angles P-C4'-P energy: -21.731 tors. eta vs tors. theta energy: -49.962 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: 6 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -482.923690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.923690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.391360 (E_RNA) where: Base-Base interactions energy: -359.413 where: short stacking energy: -135.427 Base-Backbone interact. energy: -0.386 local terms energy: -124.723928 where: bonds (distance) C4'-P energy: -16.050 bonds (distance) P-C4' energy: -25.988 flat angles C4'-P-C4' energy: -25.830 flat angles P-C4'-P energy: -21.071 tors. eta vs tors. theta energy: -35.784 Dist. restrs. and SS energy: 1.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.131 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -494.412650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.412650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.533259 (E_RNA) where: Base-Base interactions energy: -371.825 where: short stacking energy: -138.641 Base-Backbone interact. energy: -0.123 local terms energy: -123.585120 where: bonds (distance) C4'-P energy: -30.293 bonds (distance) P-C4' energy: -24.000 flat angles C4'-P-C4' energy: -23.897 flat angles P-C4'-P energy: -6.138 tors. eta vs tors. theta energy: -39.257 Dist. restrs. and SS energy: 1.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -595.330277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.330277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.657978 (E_RNA) where: Base-Base interactions energy: -435.263 where: short stacking energy: -166.586 Base-Backbone interact. energy: -0.006 local terms energy: -160.388867 where: bonds (distance) C4'-P energy: -23.154 bonds (distance) P-C4' energy: -27.449 flat angles C4'-P-C4' energy: -34.318 flat angles P-C4'-P energy: -24.283 tors. eta vs tors. theta energy: -51.186 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -590.347997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.347997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.532986 (E_RNA) where: Base-Base interactions energy: -429.177 where: short stacking energy: -161.237 Base-Backbone interact. energy: -0.001 local terms energy: -161.355296 where: bonds (distance) C4'-P energy: -26.969 bonds (distance) P-C4' energy: -24.991 flat angles C4'-P-C4' energy: -31.798 flat angles P-C4'-P energy: -26.963 tors. eta vs tors. theta energy: -50.635 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: 5 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -570.194181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.194181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.652408 (E_RNA) where: Base-Base interactions energy: -416.815 where: short stacking energy: -157.045 Base-Backbone interact. energy: -0.011 local terms energy: -153.826436 where: bonds (distance) C4'-P energy: -23.137 bonds (distance) P-C4' energy: -31.338 flat angles C4'-P-C4' energy: -27.404 flat angles P-C4'-P energy: -22.134 tors. eta vs tors. theta energy: -49.814 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -579.353575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.353575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.457315 (E_RNA) where: Base-Base interactions energy: -417.888 where: short stacking energy: -160.361 Base-Backbone interact. energy: -0.001 local terms energy: -161.568945 where: bonds (distance) C4'-P energy: -24.045 bonds (distance) P-C4' energy: -29.542 flat angles C4'-P-C4' energy: -34.176 flat angles P-C4'-P energy: -24.182 tors. eta vs tors. theta energy: -49.625 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -562.682133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.682133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.795622 (E_RNA) where: Base-Base interactions energy: -413.731 where: short stacking energy: -153.959 Base-Backbone interact. energy: -0.001 local terms energy: -149.207350 where: bonds (distance) C4'-P energy: -20.840 bonds (distance) P-C4' energy: -24.407 flat angles C4'-P-C4' energy: -32.880 flat angles P-C4'-P energy: -25.448 tors. eta vs tors. theta energy: -45.632 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.144 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -570.324450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.324450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.602387 (E_RNA) where: Base-Base interactions energy: -424.553 where: short stacking energy: -161.707 Base-Backbone interact. energy: -0.043 local terms energy: -146.006783 where: bonds (distance) C4'-P energy: -27.480 bonds (distance) P-C4' energy: -18.235 flat angles C4'-P-C4' energy: -28.307 flat angles P-C4'-P energy: -22.432 tors. eta vs tors. theta energy: -49.554 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: 10 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -555.917591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.917591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.470860 (E_RNA) where: Base-Base interactions energy: -408.538 where: short stacking energy: -149.360 Base-Backbone interact. energy: -0.001 local terms energy: -148.065206 where: bonds (distance) C4'-P energy: -28.105 bonds (distance) P-C4' energy: -27.764 flat angles C4'-P-C4' energy: -26.481 flat angles P-C4'-P energy: -16.457 tors. eta vs tors. theta energy: -49.258 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.134 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -552.448589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.448589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.035762 (E_RNA) where: Base-Base interactions energy: -409.528 where: short stacking energy: -153.568 Base-Backbone interact. energy: -0.044 local terms energy: -145.209255 where: bonds (distance) C4'-P energy: -20.833 bonds (distance) P-C4' energy: -25.526 flat angles C4'-P-C4' energy: -28.027 flat angles P-C4'-P energy: -21.743 tors. eta vs tors. theta energy: -49.080 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.745 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -480.662762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.662762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.411600 (E_RNA) where: Base-Base interactions energy: -352.223 where: short stacking energy: -139.118 Base-Backbone interact. energy: 0.886 local terms energy: -131.363369 where: bonds (distance) C4'-P energy: -25.627 bonds (distance) P-C4' energy: -22.152 flat angles C4'-P-C4' energy: -27.327 flat angles P-C4'-P energy: -17.302 tors. eta vs tors. theta energy: -38.956 Dist. restrs. and SS energy: 1.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.288 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -487.258054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.258054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.212268 (E_RNA) where: Base-Base interactions energy: -349.410 where: short stacking energy: -131.636 Base-Backbone interact. energy: -1.689 local terms energy: -140.772780 where: bonds (distance) C4'-P energy: -23.577 bonds (distance) P-C4' energy: -26.973 flat angles C4'-P-C4' energy: -29.861 flat angles P-C4'-P energy: -19.119 tors. eta vs tors. theta energy: -41.243 Dist. restrs. and SS energy: 2.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.660 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -595.611274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.611274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.865453 (E_RNA) where: Base-Base interactions energy: -431.465 where: short stacking energy: -164.504 Base-Backbone interact. energy: -0.044 local terms energy: -164.356371 where: bonds (distance) C4'-P energy: -32.443 bonds (distance) P-C4' energy: -30.280 flat angles C4'-P-C4' energy: -30.714 flat angles P-C4'-P energy: -22.051 tors. eta vs tors. theta energy: -48.868 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -588.081747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.081747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.329590 (E_RNA) where: Base-Base interactions energy: -425.450 where: short stacking energy: -160.717 Base-Backbone interact. energy: -0.004 local terms energy: -162.875582 where: bonds (distance) C4'-P energy: -26.251 bonds (distance) P-C4' energy: -28.299 flat angles C4'-P-C4' energy: -33.204 flat angles P-C4'-P energy: -25.370 tors. eta vs tors. theta energy: -49.752 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -583.180621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.180621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.383185 (E_RNA) where: Base-Base interactions energy: -433.230 where: short stacking energy: -164.261 Base-Backbone interact. energy: -0.033 local terms energy: -150.119324 where: bonds (distance) C4'-P energy: -21.330 bonds (distance) P-C4' energy: -23.676 flat angles C4'-P-C4' energy: -32.349 flat angles P-C4'-P energy: -22.130 tors. eta vs tors. theta energy: -50.634 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -571.208751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.208751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.750382 (E_RNA) where: Base-Base interactions energy: -418.287 where: short stacking energy: -156.606 Base-Backbone interact. energy: -0.158 local terms energy: -153.803653 where: bonds (distance) C4'-P energy: -28.536 bonds (distance) P-C4' energy: -27.122 flat angles C4'-P-C4' energy: -29.932 flat angles P-C4'-P energy: -20.174 tors. eta vs tors. theta energy: -48.039 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.499 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -577.149484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.149484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.541658 (E_RNA) where: Base-Base interactions energy: -423.194 where: short stacking energy: -161.230 Base-Backbone interact. energy: -0.000 local terms energy: -154.347082 where: bonds (distance) C4'-P energy: -20.886 bonds (distance) P-C4' energy: -28.597 flat angles C4'-P-C4' energy: -28.919 flat angles P-C4'-P energy: -25.781 tors. eta vs tors. theta energy: -50.164 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -565.512687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.512687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.726138 (E_RNA) where: Base-Base interactions energy: -422.485 where: short stacking energy: -160.899 Base-Backbone interact. energy: -0.002 local terms energy: -143.239504 where: bonds (distance) C4'-P energy: -17.737 bonds (distance) P-C4' energy: -28.766 flat angles C4'-P-C4' energy: -28.312 flat angles P-C4'-P energy: -19.503 tors. eta vs tors. theta energy: -48.922 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -553.534757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.534757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.943120 (E_RNA) where: Base-Base interactions energy: -410.812 where: short stacking energy: -158.497 Base-Backbone interact. energy: -0.001 local terms energy: -143.130333 where: bonds (distance) C4'-P energy: -20.905 bonds (distance) P-C4' energy: -20.447 flat angles C4'-P-C4' energy: -31.417 flat angles P-C4'-P energy: -21.644 tors. eta vs tors. theta energy: -48.717 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -552.655238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.655238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.260035 (E_RNA) where: Base-Base interactions energy: -413.013 where: short stacking energy: -159.971 Base-Backbone interact. energy: -0.059 local terms energy: -140.950377 where: bonds (distance) C4'-P energy: -15.669 bonds (distance) P-C4' energy: -21.506 flat angles C4'-P-C4' energy: -29.690 flat angles P-C4'-P energy: -25.607 tors. eta vs tors. theta energy: -48.479 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.762 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -484.177864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.177864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.368702 (E_RNA) where: Base-Base interactions energy: -366.396 where: short stacking energy: -139.029 Base-Backbone interact. energy: -0.429 local terms energy: -121.402436 where: bonds (distance) C4'-P energy: -15.850 bonds (distance) P-C4' energy: -19.839 flat angles C4'-P-C4' energy: -26.452 flat angles P-C4'-P energy: -22.284 tors. eta vs tors. theta energy: -36.977 Dist. restrs. and SS energy: 3.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.858 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -484.004406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.004406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.793758 (E_RNA) where: Base-Base interactions energy: -356.335 where: short stacking energy: -131.529 Base-Backbone interact. energy: 1.173 local terms energy: -129.631751 where: bonds (distance) C4'-P energy: -24.416 bonds (distance) P-C4' energy: -21.465 flat angles C4'-P-C4' energy: -27.972 flat angles P-C4'-P energy: -14.484 tors. eta vs tors. theta energy: -41.295 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: 1, replica: 5 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -594.343919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.343919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.372436 (E_RNA) where: Base-Base interactions energy: -430.475 where: short stacking energy: -163.802 Base-Backbone interact. energy: -0.001 local terms energy: -163.897076 where: bonds (distance) C4'-P energy: -28.129 bonds (distance) P-C4' energy: -31.196 flat angles C4'-P-C4' energy: -32.054 flat angles P-C4'-P energy: -21.739 tors. eta vs tors. theta energy: -50.779 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: 2, replica: 4 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -592.071194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.071194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.341686 (E_RNA) where: Base-Base interactions energy: -432.891 where: short stacking energy: -166.817 Base-Backbone interact. energy: -0.240 local terms energy: -159.210332 where: bonds (distance) C4'-P energy: -22.212 bonds (distance) P-C4' energy: -24.529 flat angles C4'-P-C4' energy: -34.350 flat angles P-C4'-P energy: -27.290 tors. eta vs tors. theta energy: -50.830 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -586.483290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.483290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.671629 (E_RNA) where: Base-Base interactions energy: -423.910 where: short stacking energy: -161.540 Base-Backbone interact. energy: -0.000 local terms energy: -162.760944 where: bonds (distance) C4'-P energy: -26.751 bonds (distance) P-C4' energy: -32.719 flat angles C4'-P-C4' energy: -31.167 flat angles P-C4'-P energy: -24.739 tors. eta vs tors. theta energy: -47.385 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -579.742469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.742469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.238802 (E_RNA) where: Base-Base interactions energy: -424.804 where: short stacking energy: -160.885 Base-Backbone interact. energy: -0.007 local terms energy: -155.428423 where: bonds (distance) C4'-P energy: -22.829 bonds (distance) P-C4' energy: -24.942 flat angles C4'-P-C4' energy: -33.179 flat angles P-C4'-P energy: -21.204 tors. eta vs tors. theta energy: -53.274 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -564.452833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.452833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.726167 (E_RNA) where: Base-Base interactions energy: -416.806 where: short stacking energy: -154.237 Base-Backbone interact. energy: -0.001 local terms energy: -147.919174 where: bonds (distance) C4'-P energy: -22.318 bonds (distance) P-C4' energy: -21.309 flat angles C4'-P-C4' energy: -31.571 flat angles P-C4'-P energy: -26.115 tors. eta vs tors. theta energy: -46.605 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -568.158378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.158378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.456313 (E_RNA) where: Base-Base interactions energy: -404.354 where: short stacking energy: -155.245 Base-Backbone interact. energy: -0.241 local terms energy: -163.860468 where: bonds (distance) C4'-P energy: -29.493 bonds (distance) P-C4' energy: -27.345 flat angles C4'-P-C4' energy: -29.744 flat angles P-C4'-P energy: -25.546 tors. eta vs tors. theta energy: -51.732 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: 7, replica: 8 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -552.038118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.038118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.525232 (E_RNA) where: Base-Base interactions energy: -401.836 where: short stacking energy: -152.037 Base-Backbone interact. energy: -0.001 local terms energy: -150.688577 where: bonds (distance) C4'-P energy: -21.519 bonds (distance) P-C4' energy: -26.778 flat angles C4'-P-C4' energy: -29.131 flat angles P-C4'-P energy: -23.407 tors. eta vs tors. theta energy: -49.853 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -559.836519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.836519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.478150 (E_RNA) where: Base-Base interactions energy: -413.820 where: short stacking energy: -159.715 Base-Backbone interact. energy: -0.010 local terms energy: -146.647550 where: bonds (distance) C4'-P energy: -27.142 bonds (distance) P-C4' energy: -20.079 flat angles C4'-P-C4' energy: -27.858 flat angles P-C4'-P energy: -21.403 tors. eta vs tors. theta energy: -50.166 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: 9, replica: 3 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -488.054374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.054374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.436262 (E_RNA) where: Base-Base interactions energy: -378.085 where: short stacking energy: -134.314 Base-Backbone interact. energy: 2.096 local terms energy: -113.446743 where: bonds (distance) C4'-P energy: -20.311 bonds (distance) P-C4' energy: -15.948 flat angles C4'-P-C4' energy: -29.676 flat angles P-C4'-P energy: -9.023 tors. eta vs tors. theta energy: -38.489 Dist. restrs. and SS energy: 1.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -479.925159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.925159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.280572 (E_RNA) where: Base-Base interactions energy: -345.053 where: short stacking energy: -121.297 Base-Backbone interact. energy: 0.403 local terms energy: -137.728949 where: bonds (distance) C4'-P energy: -26.715 bonds (distance) P-C4' energy: -25.036 flat angles C4'-P-C4' energy: -29.694 flat angles P-C4'-P energy: -18.119 tors. eta vs tors. theta energy: -38.165 Dist. restrs. and SS energy: 2.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.098 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -599.485819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.485819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.825477 (E_RNA) where: Base-Base interactions energy: -427.718 where: short stacking energy: -158.592 Base-Backbone interact. energy: -0.242 local terms energy: -171.865236 where: bonds (distance) C4'-P energy: -28.492 bonds (distance) P-C4' energy: -30.159 flat angles C4'-P-C4' energy: -35.393 flat angles P-C4'-P energy: -28.262 tors. eta vs tors. theta energy: -49.559 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: 7 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -597.423237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.423237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.514501 (E_RNA) where: Base-Base interactions energy: -435.673 where: short stacking energy: -164.166 Base-Backbone interact. energy: -0.042 local terms energy: -161.799382 where: bonds (distance) C4'-P energy: -21.388 bonds (distance) P-C4' energy: -29.755 flat angles C4'-P-C4' energy: -31.249 flat angles P-C4'-P energy: -26.947 tors. eta vs tors. theta energy: -52.461 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -592.445897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.445897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.652618 (E_RNA) where: Base-Base interactions energy: -426.698 where: short stacking energy: -164.910 Base-Backbone interact. energy: -0.001 local terms energy: -165.953593 where: bonds (distance) C4'-P energy: -25.682 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -32.847 flat angles P-C4'-P energy: -25.976 tors. eta vs tors. theta energy: -51.031 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -574.036296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.036296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.204955 (E_RNA) where: Base-Base interactions energy: -420.301 where: short stacking energy: -156.137 Base-Backbone interact. energy: -0.002 local terms energy: -153.902463 where: bonds (distance) C4'-P energy: -25.755 bonds (distance) P-C4' energy: -25.198 flat angles C4'-P-C4' energy: -28.299 flat angles P-C4'-P energy: -26.582 tors. eta vs tors. theta energy: -48.069 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -571.757191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.757191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.821433 (E_RNA) where: Base-Base interactions energy: -425.034 where: short stacking energy: -160.344 Base-Backbone interact. energy: -0.003 local terms energy: -146.784920 where: bonds (distance) C4'-P energy: -25.862 bonds (distance) P-C4' energy: -26.977 flat angles C4'-P-C4' energy: -24.619 flat angles P-C4'-P energy: -18.363 tors. eta vs tors. theta energy: -50.964 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -564.726678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.726678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.060382 (E_RNA) where: Base-Base interactions energy: -416.339 where: short stacking energy: -157.686 Base-Backbone interact. energy: -0.017 local terms energy: -151.217415 where: bonds (distance) C4'-P energy: -24.049 bonds (distance) P-C4' energy: -24.168 flat angles C4'-P-C4' energy: -32.637 flat angles P-C4'-P energy: -21.156 tors. eta vs tors. theta energy: -49.207 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.513 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -556.135575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.135575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.433841 (E_RNA) where: Base-Base interactions energy: -406.189 where: short stacking energy: -154.841 Base-Backbone interact. energy: -0.003 local terms energy: -150.242160 where: bonds (distance) C4'-P energy: -22.513 bonds (distance) P-C4' energy: -30.373 flat angles C4'-P-C4' energy: -25.152 flat angles P-C4'-P energy: -25.516 tors. eta vs tors. theta energy: -46.689 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: 8, replica: 9 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -562.094488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.094488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.339603 (E_RNA) where: Base-Base interactions energy: -412.119 where: short stacking energy: -156.394 Base-Backbone interact. energy: -0.045 local terms energy: -150.174838 where: bonds (distance) C4'-P energy: -23.906 bonds (distance) P-C4' energy: -25.421 flat angles C4'-P-C4' energy: -31.052 flat angles P-C4'-P energy: -22.041 tors. eta vs tors. theta energy: -47.755 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: 3 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -476.634567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.634567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.326105 (E_RNA) where: Base-Base interactions energy: -370.050 where: short stacking energy: -132.516 Base-Backbone interact. energy: -0.103 local terms energy: -107.172761 where: bonds (distance) C4'-P energy: -15.875 bonds (distance) P-C4' energy: -23.476 flat angles C4'-P-C4' energy: -20.656 flat angles P-C4'-P energy: -9.801 tors. eta vs tors. theta energy: -37.365 Dist. restrs. and SS energy: 0.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -463.809400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.809400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.592471 (E_RNA) where: Base-Base interactions energy: -334.326 where: short stacking energy: -114.422 Base-Backbone interact. energy: 0.754 local terms energy: -133.019960 where: bonds (distance) C4'-P energy: -25.570 bonds (distance) P-C4' energy: -19.702 flat angles C4'-P-C4' energy: -30.891 flat angles P-C4'-P energy: -21.427 tors. eta vs tors. theta energy: -35.430 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: 1, replica: 7 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -595.795617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.795617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.919113 (E_RNA) where: Base-Base interactions energy: -429.602 where: short stacking energy: -159.656 Base-Backbone interact. energy: -0.000 local terms energy: -166.316524 where: bonds (distance) C4'-P energy: -29.183 bonds (distance) P-C4' energy: -30.280 flat angles C4'-P-C4' energy: -31.078 flat angles P-C4'-P energy: -24.880 tors. eta vs tors. theta energy: -50.895 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -592.473271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.473271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.716177 (E_RNA) where: Base-Base interactions energy: -427.891 where: short stacking energy: -161.547 Base-Backbone interact. energy: -0.001 local terms energy: -164.824185 where: bonds (distance) C4'-P energy: -27.253 bonds (distance) P-C4' energy: -32.588 flat angles C4'-P-C4' energy: -30.351 flat angles P-C4'-P energy: -23.365 tors. eta vs tors. theta energy: -51.267 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -586.967094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.967094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.371299 (E_RNA) where: Base-Base interactions energy: -418.405 where: short stacking energy: -155.532 Base-Backbone interact. energy: -0.000 local terms energy: -168.965910 where: bonds (distance) C4'-P energy: -28.151 bonds (distance) P-C4' energy: -26.414 flat angles C4'-P-C4' energy: -35.670 flat angles P-C4'-P energy: -27.387 tors. eta vs tors. theta energy: -51.343 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -570.594616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.594616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.082336 (E_RNA) where: Base-Base interactions energy: -420.725 where: short stacking energy: -161.937 Base-Backbone interact. energy: -0.003 local terms energy: -150.354648 where: bonds (distance) C4'-P energy: -22.030 bonds (distance) P-C4' energy: -30.824 flat angles C4'-P-C4' energy: -27.977 flat angles P-C4'-P energy: -19.263 tors. eta vs tors. theta energy: -50.260 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: 10 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -571.831852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.831852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.124272 (E_RNA) where: Base-Base interactions energy: -420.170 where: short stacking energy: -157.789 Base-Backbone interact. energy: -0.001 local terms energy: -151.952875 where: bonds (distance) C4'-P energy: -25.410 bonds (distance) P-C4' energy: -20.710 flat angles C4'-P-C4' energy: -30.325 flat angles P-C4'-P energy: -24.305 tors. eta vs tors. theta energy: -51.203 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -563.940041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.940041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.156728 (E_RNA) where: Base-Base interactions energy: -415.177 where: short stacking energy: -160.180 Base-Backbone interact. energy: -0.579 local terms energy: -150.319032 where: bonds (distance) C4'-P energy: -26.599 bonds (distance) P-C4' energy: -19.724 flat angles C4'-P-C4' energy: -31.342 flat angles P-C4'-P energy: -22.208 tors. eta vs tors. theta energy: -50.446 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.919 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -560.919071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.919071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.726618 (E_RNA) where: Base-Base interactions energy: -399.898 where: short stacking energy: -152.852 Base-Backbone interact. energy: -0.002 local terms energy: -161.899147 where: bonds (distance) C4'-P energy: -26.050 bonds (distance) P-C4' energy: -32.576 flat angles C4'-P-C4' energy: -28.766 flat angles P-C4'-P energy: -25.481 tors. eta vs tors. theta energy: -49.026 Dist. restrs. and SS energy: 0.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.072 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -543.007159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.007159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.688826 (E_RNA) where: Base-Base interactions energy: -399.211 where: short stacking energy: -143.932 Base-Backbone interact. energy: -0.001 local terms energy: -146.817361 where: bonds (distance) C4'-P energy: -26.831 bonds (distance) P-C4' energy: -24.592 flat angles C4'-P-C4' energy: -21.705 flat angles P-C4'-P energy: -24.277 tors. eta vs tors. theta energy: -49.413 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.340 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -485.742703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.742703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.372909 (E_RNA) where: Base-Base interactions energy: -371.274 where: short stacking energy: -137.174 Base-Backbone interact. energy: 0.529 local terms energy: -116.628406 where: bonds (distance) C4'-P energy: -22.976 bonds (distance) P-C4' energy: -15.829 flat angles C4'-P-C4' energy: -25.570 flat angles P-C4'-P energy: -16.493 tors. eta vs tors. theta energy: -35.761 Dist. restrs. and SS energy: 1.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -464.672214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.672214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.733443 (E_RNA) where: Base-Base interactions energy: -344.545 where: short stacking energy: -132.475 Base-Backbone interact. energy: 0.582 local terms energy: -125.141262 where: bonds (distance) C4'-P energy: -21.122 bonds (distance) P-C4' energy: -23.914 flat angles C4'-P-C4' energy: -24.232 flat angles P-C4'-P energy: -16.224 tors. eta vs tors. theta energy: -39.648 Dist. restrs. and SS energy: 4.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.371 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -606.748887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.748887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.910386 (E_RNA) where: Base-Base interactions energy: -435.736 where: short stacking energy: -168.987 Base-Backbone interact. energy: -0.000 local terms energy: -171.174218 where: bonds (distance) C4'-P energy: -26.032 bonds (distance) P-C4' energy: -30.490 flat angles C4'-P-C4' energy: -35.733 flat angles P-C4'-P energy: -27.030 tors. eta vs tors. theta energy: -51.889 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -589.740797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.740797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.010118 (E_RNA) where: Base-Base interactions energy: -432.590 where: short stacking energy: -163.174 Base-Backbone interact. energy: -0.330 local terms energy: -157.090457 where: bonds (distance) C4'-P energy: -27.903 bonds (distance) P-C4' energy: -26.598 flat angles C4'-P-C4' energy: -28.239 flat angles P-C4'-P energy: -22.777 tors. eta vs tors. theta energy: -51.573 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: 3, replica: 5 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -577.641437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.641437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.991763 (E_RNA) where: Base-Base interactions energy: -424.372 where: short stacking energy: -166.069 Base-Backbone interact. energy: -0.010 local terms energy: -153.610438 where: bonds (distance) C4'-P energy: -28.848 bonds (distance) P-C4' energy: -22.565 flat angles C4'-P-C4' energy: -32.337 flat angles P-C4'-P energy: -17.840 tors. eta vs tors. theta energy: -52.021 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: 4, replica: 10 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -576.567994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.567994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.789945 (E_RNA) where: Base-Base interactions energy: -419.967 where: short stacking energy: -157.796 Base-Backbone interact. energy: -0.014 local terms energy: -156.808725 where: bonds (distance) C4'-P energy: -22.959 bonds (distance) P-C4' energy: -32.778 flat angles C4'-P-C4' energy: -31.481 flat angles P-C4'-P energy: -19.300 tors. eta vs tors. theta energy: -50.290 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -571.362023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.362023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.561488 (E_RNA) where: Base-Base interactions energy: -418.103 where: short stacking energy: -158.602 Base-Backbone interact. energy: -0.016 local terms energy: -153.442040 where: bonds (distance) C4'-P energy: -22.069 bonds (distance) P-C4' energy: -27.732 flat angles C4'-P-C4' energy: -32.029 flat angles P-C4'-P energy: -20.773 tors. eta vs tors. theta energy: -50.839 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -567.805915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.805915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.273760 (E_RNA) where: Base-Base interactions energy: -415.623 where: short stacking energy: -160.781 Base-Backbone interact. energy: -0.026 local terms energy: -152.624780 where: bonds (distance) C4'-P energy: -22.951 bonds (distance) P-C4' energy: -28.597 flat angles C4'-P-C4' energy: -30.933 flat angles P-C4'-P energy: -18.640 tors. eta vs tors. theta energy: -51.504 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: 8 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -547.008308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.008308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.483507 (E_RNA) where: Base-Base interactions energy: -408.187 where: short stacking energy: -155.614 Base-Backbone interact. energy: -0.009 local terms energy: -139.287197 where: bonds (distance) C4'-P energy: -23.981 bonds (distance) P-C4' energy: -25.550 flat angles C4'-P-C4' energy: -27.861 flat angles P-C4'-P energy: -14.833 tors. eta vs tors. theta energy: -47.061 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: 8, replica: 1 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -569.474226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.474226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.642145 (E_RNA) where: Base-Base interactions energy: -430.370 where: short stacking energy: -167.359 Base-Backbone interact. energy: -0.128 local terms energy: -139.144344 where: bonds (distance) C4'-P energy: -20.889 bonds (distance) P-C4' energy: -18.546 flat angles C4'-P-C4' energy: -31.314 flat angles P-C4'-P energy: -19.162 tors. eta vs tors. theta energy: -49.233 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: 9, replica: 6 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -464.274774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.274774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.028472 (E_RNA) where: Base-Base interactions energy: -345.393 where: short stacking energy: -122.557 Base-Backbone interact. energy: -0.091 local terms energy: -120.544647 where: bonds (distance) C4'-P energy: -17.719 bonds (distance) P-C4' energy: -15.571 flat angles C4'-P-C4' energy: -30.923 flat angles P-C4'-P energy: -18.151 tors. eta vs tors. theta energy: -38.181 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: 10, replica: 3 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -478.726829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.726829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.120775 (E_RNA) where: Base-Base interactions energy: -350.801 where: short stacking energy: -122.318 Base-Backbone interact. energy: 1.020 local terms energy: -130.388388 where: bonds (distance) C4'-P energy: -18.686 bonds (distance) P-C4' energy: -23.109 flat angles C4'-P-C4' energy: -29.924 flat angles P-C4'-P energy: -17.414 tors. eta vs tors. theta energy: -41.255 Dist. restrs. and SS energy: 1.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.049 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -600.685100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.685100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.096101 (E_RNA) where: Base-Base interactions energy: -432.349 where: short stacking energy: -160.994 Base-Backbone interact. energy: -0.007 local terms energy: -168.740669 where: bonds (distance) C4'-P energy: -26.555 bonds (distance) P-C4' energy: -32.571 flat angles C4'-P-C4' energy: -35.903 flat angles P-C4'-P energy: -22.124 tors. eta vs tors. theta energy: -51.588 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -588.564164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.564164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.968228 (E_RNA) where: Base-Base interactions energy: -421.133 where: short stacking energy: -159.086 Base-Backbone interact. energy: -0.001 local terms energy: -167.834631 where: bonds (distance) C4'-P energy: -29.278 bonds (distance) P-C4' energy: -30.169 flat angles C4'-P-C4' energy: -31.363 flat angles P-C4'-P energy: -26.605 tors. eta vs tors. theta energy: -50.419 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -585.508455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.508455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.711806 (E_RNA) where: Base-Base interactions energy: -421.282 where: short stacking energy: -164.283 Base-Backbone interact. energy: -0.006 local terms energy: -164.423715 where: bonds (distance) C4'-P energy: -24.612 bonds (distance) P-C4' energy: -33.456 flat angles C4'-P-C4' energy: -30.051 flat angles P-C4'-P energy: -25.630 tors. eta vs tors. theta energy: -50.675 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -568.571843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.571843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.679819 (E_RNA) where: Base-Base interactions energy: -418.613 where: short stacking energy: -155.517 Base-Backbone interact. energy: -0.018 local terms energy: -150.048358 where: bonds (distance) C4'-P energy: -17.938 bonds (distance) P-C4' energy: -29.276 flat angles C4'-P-C4' energy: -32.238 flat angles P-C4'-P energy: -21.008 tors. eta vs tors. theta energy: -49.589 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -582.720918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.720918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.085424 (E_RNA) where: Base-Base interactions energy: -423.570 where: short stacking energy: -160.747 Base-Backbone interact. energy: 1.550 local terms energy: -161.170646 where: bonds (distance) C4'-P energy: -27.863 bonds (distance) P-C4' energy: -29.327 flat angles C4'-P-C4' energy: -32.614 flat angles P-C4'-P energy: -20.121 tors. eta vs tors. theta energy: -51.246 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.105 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -568.674089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.674089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.988668 (E_RNA) where: Base-Base interactions energy: -428.046 where: short stacking energy: -162.378 Base-Backbone interact. energy: -0.001 local terms energy: -140.941732 where: bonds (distance) C4'-P energy: -21.242 bonds (distance) P-C4' energy: -18.621 flat angles C4'-P-C4' energy: -29.522 flat angles P-C4'-P energy: -20.453 tors. eta vs tors. theta energy: -51.105 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -559.341888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.341888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.587620 (E_RNA) where: Base-Base interactions energy: -399.192 where: short stacking energy: -149.668 Base-Backbone interact. energy: -0.000 local terms energy: -160.550143 where: bonds (distance) C4'-P energy: -25.672 bonds (distance) P-C4' energy: -27.698 flat angles C4'-P-C4' energy: -29.979 flat angles P-C4'-P energy: -28.081 tors. eta vs tors. theta energy: -49.120 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.155 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -548.582224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.582224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.960216 (E_RNA) where: Base-Base interactions energy: -409.864 where: short stacking energy: -153.282 Base-Backbone interact. energy: -0.011 local terms energy: -139.085439 where: bonds (distance) C4'-P energy: -23.872 bonds (distance) P-C4' energy: -21.302 flat angles C4'-P-C4' energy: -28.192 flat angles P-C4'-P energy: -15.179 tors. eta vs tors. theta energy: -50.541 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -502.582047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.582047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.383694 (E_RNA) where: Base-Base interactions energy: -373.454 where: short stacking energy: -137.288 Base-Backbone interact. energy: 0.831 local terms energy: -131.761179 where: bonds (distance) C4'-P energy: -18.441 bonds (distance) P-C4' energy: -22.659 flat angles C4'-P-C4' energy: -30.732 flat angles P-C4'-P energy: -20.412 tors. eta vs tors. theta energy: -39.517 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: 10, replica: 6 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -475.196573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.196573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.561574 (E_RNA) where: Base-Base interactions energy: -356.889 where: short stacking energy: -128.976 Base-Backbone interact. energy: 1.040 local terms energy: -123.712956 where: bonds (distance) C4'-P energy: -17.450 bonds (distance) P-C4' energy: -28.942 flat angles C4'-P-C4' energy: -24.968 flat angles P-C4'-P energy: -17.987 tors. eta vs tors. theta energy: -34.365 Dist. restrs. and SS energy: 4.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -596.707979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.707979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.804552 (E_RNA) where: Base-Base interactions energy: -425.079 where: short stacking energy: -158.216 Base-Backbone interact. energy: -0.001 local terms energy: -171.723806 where: bonds (distance) C4'-P energy: -30.457 bonds (distance) P-C4' energy: -29.261 flat angles C4'-P-C4' energy: -34.089 flat angles P-C4'-P energy: -28.302 tors. eta vs tors. theta energy: -49.614 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -593.429756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.429756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.688852 (E_RNA) where: Base-Base interactions energy: -429.597 where: short stacking energy: -162.048 Base-Backbone interact. energy: -0.024 local terms energy: -164.067638 where: bonds (distance) C4'-P energy: -25.256 bonds (distance) P-C4' energy: -30.353 flat angles C4'-P-C4' energy: -32.257 flat angles P-C4'-P energy: -26.637 tors. eta vs tors. theta energy: -49.566 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -591.274412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.274412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.391164 (E_RNA) where: Base-Base interactions energy: -429.793 where: short stacking energy: -159.026 Base-Backbone interact. energy: -0.003 local terms energy: -161.595494 where: bonds (distance) C4'-P energy: -22.863 bonds (distance) P-C4' energy: -30.058 flat angles C4'-P-C4' energy: -31.134 flat angles P-C4'-P energy: -25.792 tors. eta vs tors. theta energy: -51.748 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -578.424653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.424653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.848485 (E_RNA) where: Base-Base interactions energy: -418.378 where: short stacking energy: -162.014 Base-Backbone interact. energy: -0.000 local terms energy: -161.241416 where: bonds (distance) C4'-P energy: -28.079 bonds (distance) P-C4' energy: -28.232 flat angles C4'-P-C4' energy: -33.227 flat angles P-C4'-P energy: -23.283 tors. eta vs tors. theta energy: -48.421 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.771 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -563.392555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.392555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.917628 (E_RNA) where: Base-Base interactions energy: -420.320 where: short stacking energy: -161.976 Base-Backbone interact. energy: -0.043 local terms energy: -143.554472 where: bonds (distance) C4'-P energy: -25.928 bonds (distance) P-C4' energy: -18.639 flat angles C4'-P-C4' energy: -25.640 flat angles P-C4'-P energy: -23.800 tors. eta vs tors. theta energy: -49.547 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -568.014816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.014816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.165904 (E_RNA) where: Base-Base interactions energy: -416.808 where: short stacking energy: -155.712 Base-Backbone interact. energy: -0.002 local terms energy: -151.355763 where: bonds (distance) C4'-P energy: -27.482 bonds (distance) P-C4' energy: -17.582 flat angles C4'-P-C4' energy: -34.270 flat angles P-C4'-P energy: -23.430 tors. eta vs tors. theta energy: -48.592 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -550.646747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.646747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.347872 (E_RNA) where: Base-Base interactions energy: -400.026 where: short stacking energy: -148.394 Base-Backbone interact. energy: -0.001 local terms energy: -151.320869 where: bonds (distance) C4'-P energy: -22.265 bonds (distance) P-C4' energy: -26.738 flat angles C4'-P-C4' energy: -31.854 flat angles P-C4'-P energy: -23.512 tors. eta vs tors. theta energy: -46.953 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: 8, replica: 3 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -501.757843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.757843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.478591 (E_RNA) where: Base-Base interactions energy: -374.576 where: short stacking energy: -144.354 Base-Backbone interact. energy: 1.148 local terms energy: -131.770462 where: bonds (distance) C4'-P energy: -22.990 bonds (distance) P-C4' energy: -26.469 flat angles C4'-P-C4' energy: -28.383 flat angles P-C4'-P energy: -15.998 tors. eta vs tors. theta energy: -37.931 Dist. restrs. and SS energy: 2.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.719 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -547.362449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.362449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.701286 (E_RNA) where: Base-Base interactions energy: -400.186 where: short stacking energy: -154.398 Base-Backbone interact. energy: -0.009 local terms energy: -147.886940 where: bonds (distance) C4'-P energy: -25.499 bonds (distance) P-C4' energy: -23.800 flat angles C4'-P-C4' energy: -29.162 flat angles P-C4'-P energy: -19.348 tors. eta vs tors. theta energy: -50.079 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.381 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -502.027778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.027778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.893201 (E_RNA) where: Base-Base interactions energy: -373.576 where: short stacking energy: -134.172 Base-Backbone interact. energy: 0.426 local terms energy: -131.743599 where: bonds (distance) C4'-P energy: -22.961 bonds (distance) P-C4' energy: -23.157 flat angles C4'-P-C4' energy: -28.047 flat angles P-C4'-P energy: -20.535 tors. eta vs tors. theta energy: -37.044 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: 1, replica: 7 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -599.432227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.432227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.595073 (E_RNA) where: Base-Base interactions energy: -432.739 where: short stacking energy: -165.872 Base-Backbone interact. energy: -0.001 local terms energy: -166.855057 where: bonds (distance) C4'-P energy: -28.169 bonds (distance) P-C4' energy: -26.343 flat angles C4'-P-C4' energy: -34.025 flat angles P-C4'-P energy: -27.887 tors. eta vs tors. theta energy: -50.431 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -603.695888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.695888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.816628 (E_RNA) where: Base-Base interactions energy: -441.732 where: short stacking energy: -170.067 Base-Backbone interact. energy: -0.002 local terms energy: -162.082813 where: bonds (distance) C4'-P energy: -24.612 bonds (distance) P-C4' energy: -31.516 flat angles C4'-P-C4' energy: -34.896 flat angles P-C4'-P energy: -21.699 tors. eta vs tors. theta energy: -49.360 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -584.049708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.049708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.113570 (E_RNA) where: Base-Base interactions energy: -421.589 where: short stacking energy: -156.611 Base-Backbone interact. energy: -0.007 local terms energy: -162.518390 where: bonds (distance) C4'-P energy: -27.734 bonds (distance) P-C4' energy: -27.664 flat angles C4'-P-C4' energy: -30.906 flat angles P-C4'-P energy: -28.847 tors. eta vs tors. theta energy: -47.368 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -570.144228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.144228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.474535 (E_RNA) where: Base-Base interactions energy: -420.575 where: short stacking energy: -162.498 Base-Backbone interact. energy: -0.002 local terms energy: -149.977367 where: bonds (distance) C4'-P energy: -23.771 bonds (distance) P-C4' energy: -23.448 flat angles C4'-P-C4' energy: -31.844 flat angles P-C4'-P energy: -20.765 tors. eta vs tors. theta energy: -50.149 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.080 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -564.960875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.960875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.426349 (E_RNA) where: Base-Base interactions energy: -418.441 where: short stacking energy: -160.250 Base-Backbone interact. energy: -0.009 local terms energy: -146.976241 where: bonds (distance) C4'-P energy: -25.084 bonds (distance) P-C4' energy: -24.116 flat angles C4'-P-C4' energy: -29.388 flat angles P-C4'-P energy: -20.526 tors. eta vs tors. theta energy: -47.863 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: 5 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -566.506587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.506587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.976297 (E_RNA) where: Base-Base interactions energy: -408.008 where: short stacking energy: -152.354 Base-Backbone interact. energy: -0.001 local terms energy: -158.967600 where: bonds (distance) C4'-P energy: -30.681 bonds (distance) P-C4' energy: -29.418 flat angles C4'-P-C4' energy: -32.291 flat angles P-C4'-P energy: -18.538 tors. eta vs tors. theta energy: -48.040 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -525.725990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.725990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.039878 (E_RNA) where: Base-Base interactions energy: -393.542 where: short stacking energy: -142.769 Base-Backbone interact. energy: 3.265 local terms energy: -136.739409 where: bonds (distance) C4'-P energy: -26.529 bonds (distance) P-C4' energy: -16.667 flat angles C4'-P-C4' energy: -33.489 flat angles P-C4'-P energy: -20.510 tors. eta vs tors. theta energy: -39.545 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.977 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -548.322532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.322532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.131786 (E_RNA) where: Base-Base interactions energy: -395.607 where: short stacking energy: -152.650 Base-Backbone interact. energy: -0.294 local terms energy: -153.230392 where: bonds (distance) C4'-P energy: -27.254 bonds (distance) P-C4' energy: -21.459 flat angles C4'-P-C4' energy: -32.005 flat angles P-C4'-P energy: -21.879 tors. eta vs tors. theta energy: -50.634 Dist. restrs. and SS energy: 0.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -544.834117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.834117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.179227 (E_RNA) where: Base-Base interactions energy: -413.179 where: short stacking energy: -160.447 Base-Backbone interact. energy: -0.002 local terms energy: -132.807578 where: bonds (distance) C4'-P energy: -13.578 bonds (distance) P-C4' energy: -23.745 flat angles C4'-P-C4' energy: -26.186 flat angles P-C4'-P energy: -22.905 tors. eta vs tors. theta energy: -46.394 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.810 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -478.484192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.484192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.098520 (E_RNA) where: Base-Base interactions energy: -344.666 where: short stacking energy: -125.635 Base-Backbone interact. energy: 0.952 local terms energy: -136.383904 where: bonds (distance) C4'-P energy: -28.471 bonds (distance) P-C4' energy: -23.117 flat angles C4'-P-C4' energy: -26.894 flat angles P-C4'-P energy: -20.809 tors. eta vs tors. theta energy: -37.094 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: 1, replica: 7 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -598.316497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.316497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.599483 (E_RNA) where: Base-Base interactions energy: -430.808 where: short stacking energy: -161.761 Base-Backbone interact. energy: -0.000 local terms energy: -167.791353 where: bonds (distance) C4'-P energy: -31.377 bonds (distance) P-C4' energy: -31.932 flat angles C4'-P-C4' energy: -31.612 flat angles P-C4'-P energy: -21.745 tors. eta vs tors. theta energy: -51.125 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -584.358922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.358922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.853688 (E_RNA) where: Base-Base interactions energy: -426.512 where: short stacking energy: -166.366 Base-Backbone interact. energy: -0.004 local terms energy: -158.338103 where: bonds (distance) C4'-P energy: -25.146 bonds (distance) P-C4' energy: -26.918 flat angles C4'-P-C4' energy: -33.451 flat angles P-C4'-P energy: -22.538 tors. eta vs tors. theta energy: -50.286 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: 4 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -585.800573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.800573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.027139 (E_RNA) where: Base-Base interactions energy: -424.987 where: short stacking energy: -161.328 Base-Backbone interact. energy: -0.003 local terms energy: -161.036850 where: bonds (distance) C4'-P energy: -25.681 bonds (distance) P-C4' energy: -31.531 flat angles C4'-P-C4' energy: -27.581 flat angles P-C4'-P energy: -25.042 tors. eta vs tors. theta energy: -51.202 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -573.795591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.795591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.210346 (E_RNA) where: Base-Base interactions energy: -418.693 where: short stacking energy: -157.964 Base-Backbone interact. energy: -0.002 local terms energy: -155.515403 where: bonds (distance) C4'-P energy: -26.211 bonds (distance) P-C4' energy: -27.643 flat angles C4'-P-C4' energy: -29.797 flat angles P-C4'-P energy: -22.657 tors. eta vs tors. theta energy: -49.208 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -575.064878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.064878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.448878 (E_RNA) where: Base-Base interactions energy: -419.921 where: short stacking energy: -156.625 Base-Backbone interact. energy: -0.575 local terms energy: -154.952391 where: bonds (distance) C4'-P energy: -24.435 bonds (distance) P-C4' energy: -27.805 flat angles C4'-P-C4' energy: -31.484 flat angles P-C4'-P energy: -23.620 tors. eta vs tors. theta energy: -47.609 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: 5 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -561.570044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.570044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.879734 (E_RNA) where: Base-Base interactions energy: -410.209 where: short stacking energy: -154.092 Base-Backbone interact. energy: 0.702 local terms energy: -153.373194 where: bonds (distance) C4'-P energy: -20.992 bonds (distance) P-C4' energy: -26.508 flat angles C4'-P-C4' energy: -32.709 flat angles P-C4'-P energy: -23.753 tors. eta vs tors. theta energy: -49.411 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: 7, replica: 3 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -522.728161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.728161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.325978 (E_RNA) where: Base-Base interactions energy: -385.777 where: short stacking energy: -133.690 Base-Backbone interact. energy: 0.606 local terms energy: -138.242064 where: bonds (distance) C4'-P energy: -25.236 bonds (distance) P-C4' energy: -21.880 flat angles C4'-P-C4' energy: -28.861 flat angles P-C4'-P energy: -20.751 tors. eta vs tors. theta energy: -41.513 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.087 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -563.667080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.667080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.818863 (E_RNA) where: Base-Base interactions energy: -418.531 where: short stacking energy: -155.189 Base-Backbone interact. energy: -0.002 local terms energy: -145.343256 where: bonds (distance) C4'-P energy: -23.423 bonds (distance) P-C4' energy: -24.284 flat angles C4'-P-C4' energy: -27.310 flat angles P-C4'-P energy: -22.817 tors. eta vs tors. theta energy: -47.509 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.058 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -553.173587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.173587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.027309 (E_RNA) where: Base-Base interactions energy: -397.324 where: short stacking energy: -153.406 Base-Backbone interact. energy: -0.006 local terms energy: -157.040234 where: bonds (distance) C4'-P energy: -25.783 bonds (distance) P-C4' energy: -28.810 flat angles C4'-P-C4' energy: -32.939 flat angles P-C4'-P energy: -21.356 tors. eta vs tors. theta energy: -48.153 Dist. restrs. and SS energy: 0.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.343 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -494.796120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.796120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.586165 (E_RNA) where: Base-Base interactions energy: -366.751 where: short stacking energy: -123.186 Base-Backbone interact. energy: 2.384 local terms energy: -131.219764 where: bonds (distance) C4'-P energy: -27.240 bonds (distance) P-C4' energy: -20.058 flat angles C4'-P-C4' energy: -28.017 flat angles P-C4'-P energy: -22.734 tors. eta vs tors. theta energy: -33.171 Dist. restrs. and SS energy: 0.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -587.930270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.930270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.278962 (E_RNA) where: Base-Base interactions energy: -429.840 where: short stacking energy: -163.646 Base-Backbone interact. energy: -0.239 local terms energy: -159.687631 where: bonds (distance) C4'-P energy: -25.209 bonds (distance) P-C4' energy: -26.125 flat angles C4'-P-C4' energy: -31.283 flat angles P-C4'-P energy: -26.259 tors. eta vs tors. theta energy: -50.812 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.487 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -586.025689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.025689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.146386 (E_RNA) where: Base-Base interactions energy: -433.263 where: short stacking energy: -165.785 Base-Backbone interact. energy: -0.004 local terms energy: -152.879591 where: bonds (distance) C4'-P energy: -30.530 bonds (distance) P-C4' energy: -23.298 flat angles C4'-P-C4' energy: -30.753 flat angles P-C4'-P energy: -19.059 tors. eta vs tors. theta energy: -49.240 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -589.490055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.490055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.574729 (E_RNA) where: Base-Base interactions energy: -434.441 where: short stacking energy: -167.663 Base-Backbone interact. energy: -0.001 local terms energy: -155.132664 where: bonds (distance) C4'-P energy: -26.885 bonds (distance) P-C4' energy: -23.223 flat angles C4'-P-C4' energy: -30.431 flat angles P-C4'-P energy: -24.414 tors. eta vs tors. theta energy: -50.179 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -579.348315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.348315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.484669 (E_RNA) where: Base-Base interactions energy: -422.847 where: short stacking energy: -160.139 Base-Backbone interact. energy: -0.007 local terms energy: -156.630993 where: bonds (distance) C4'-P energy: -28.513 bonds (distance) P-C4' energy: -27.725 flat angles C4'-P-C4' energy: -29.875 flat angles P-C4'-P energy: -20.404 tors. eta vs tors. theta energy: -50.113 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -578.611251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.611251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.845745 (E_RNA) where: Base-Base interactions energy: -420.790 where: short stacking energy: -156.065 Base-Backbone interact. energy: -0.001 local terms energy: -158.054717 where: bonds (distance) C4'-P energy: -21.224 bonds (distance) P-C4' energy: -30.726 flat angles C4'-P-C4' energy: -30.549 flat angles P-C4'-P energy: -25.388 tors. eta vs tors. theta energy: -50.167 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -568.176320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.176320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.368571 (E_RNA) where: Base-Base interactions energy: -431.539 where: short stacking energy: -163.933 Base-Backbone interact. energy: -0.002 local terms energy: -136.827787 where: bonds (distance) C4'-P energy: -18.758 bonds (distance) P-C4' energy: -17.760 flat angles C4'-P-C4' energy: -30.247 flat angles P-C4'-P energy: -22.704 tors. eta vs tors. theta energy: -47.358 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -545.312395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.312395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.558041 (E_RNA) where: Base-Base interactions energy: -401.638 where: short stacking energy: -151.527 Base-Backbone interact. energy: -0.004 local terms energy: -144.496300 where: bonds (distance) C4'-P energy: -21.580 bonds (distance) P-C4' energy: -23.022 flat angles C4'-P-C4' energy: -32.732 flat angles P-C4'-P energy: -21.132 tors. eta vs tors. theta energy: -46.030 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.580 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -493.325135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.325135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.561905 (E_RNA) where: Base-Base interactions energy: -369.420 where: short stacking energy: -123.866 Base-Backbone interact. energy: 0.608 local terms energy: -124.750159 where: bonds (distance) C4'-P energy: -20.107 bonds (distance) P-C4' energy: -26.382 flat angles C4'-P-C4' energy: -21.623 flat angles P-C4'-P energy: -19.673 tors. eta vs tors. theta energy: -36.966 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -505.536269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.536269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.873957 (E_RNA) where: Base-Base interactions energy: -369.980 where: short stacking energy: -133.495 Base-Backbone interact. energy: -0.164 local terms energy: -140.760975 where: bonds (distance) C4'-P energy: -23.668 bonds (distance) P-C4' energy: -27.885 flat angles C4'-P-C4' energy: -29.566 flat angles P-C4'-P energy: -18.637 tors. eta vs tors. theta energy: -41.005 Dist. restrs. and SS energy: 5.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.031 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -553.473331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.473331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.264111 (E_RNA) where: Base-Base interactions energy: -410.057 where: short stacking energy: -158.716 Base-Backbone interact. energy: -0.002 local terms energy: -144.453903 where: bonds (distance) C4'-P energy: -25.011 bonds (distance) P-C4' energy: -23.641 flat angles C4'-P-C4' energy: -25.987 flat angles P-C4'-P energy: -21.435 tors. eta vs tors. theta energy: -48.380 Dist. restrs. and SS energy: 0.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.249 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -604.607231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.607231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.765580 (E_RNA) where: Base-Base interactions energy: -429.710 where: short stacking energy: -164.694 Base-Backbone interact. energy: 1.049 local terms energy: -176.104540 where: bonds (distance) C4'-P energy: -31.567 bonds (distance) P-C4' energy: -32.406 flat angles C4'-P-C4' energy: -35.301 flat angles P-C4'-P energy: -26.219 tors. eta vs tors. theta energy: -50.611 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -596.731620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.731620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.987395 (E_RNA) where: Base-Base interactions energy: -434.954 where: short stacking energy: -169.042 Base-Backbone interact. energy: -0.157 local terms energy: -161.877064 where: bonds (distance) C4'-P energy: -31.220 bonds (distance) P-C4' energy: -23.146 flat angles C4'-P-C4' energy: -34.142 flat angles P-C4'-P energy: -24.161 tors. eta vs tors. theta energy: -49.208 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -581.371366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.371366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.452821 (E_RNA) where: Base-Base interactions energy: -432.905 where: short stacking energy: -163.884 Base-Backbone interact. energy: -0.001 local terms energy: -148.547206 where: bonds (distance) C4'-P energy: -21.880 bonds (distance) P-C4' energy: -28.328 flat angles C4'-P-C4' energy: -29.415 flat angles P-C4'-P energy: -20.264 tors. eta vs tors. theta energy: -48.661 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -585.616652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.616652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.992281 (E_RNA) where: Base-Base interactions energy: -419.722 where: short stacking energy: -161.386 Base-Backbone interact. energy: -0.003 local terms energy: -166.267127 where: bonds (distance) C4'-P energy: -27.086 bonds (distance) P-C4' energy: -30.184 flat angles C4'-P-C4' energy: -34.582 flat angles P-C4'-P energy: -22.227 tors. eta vs tors. theta energy: -52.189 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: 4 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -571.800551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.800551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.092492 (E_RNA) where: Base-Base interactions energy: -419.304 where: short stacking energy: -157.668 Base-Backbone interact. energy: -0.281 local terms energy: -152.507598 where: bonds (distance) C4'-P energy: -29.546 bonds (distance) P-C4' energy: -21.370 flat angles C4'-P-C4' energy: -32.898 flat angles P-C4'-P energy: -20.111 tors. eta vs tors. theta energy: -48.582 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -561.314180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.314180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.409103 (E_RNA) where: Base-Base interactions energy: -415.237 where: short stacking energy: -153.072 Base-Backbone interact. energy: -0.002 local terms energy: -146.169886 where: bonds (distance) C4'-P energy: -14.761 bonds (distance) P-C4' energy: -31.259 flat angles C4'-P-C4' energy: -30.496 flat angles P-C4'-P energy: -22.744 tors. eta vs tors. theta energy: -46.911 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -556.821268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.821268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.271765 (E_RNA) where: Base-Base interactions energy: -411.616 where: short stacking energy: -159.601 Base-Backbone interact. energy: -0.006 local terms energy: -146.761548 where: bonds (distance) C4'-P energy: -20.690 bonds (distance) P-C4' energy: -28.972 flat angles C4'-P-C4' energy: -28.527 flat angles P-C4'-P energy: -19.510 tors. eta vs tors. theta energy: -49.063 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.112 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -503.793087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.793087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.879055 (E_RNA) where: Base-Base interactions energy: -373.730 where: short stacking energy: -130.212 Base-Backbone interact. energy: 2.111 local terms energy: -132.260586 where: bonds (distance) C4'-P energy: -21.266 bonds (distance) P-C4' energy: -23.632 flat angles C4'-P-C4' energy: -27.286 flat angles P-C4'-P energy: -20.060 tors. eta vs tors. theta energy: -40.016 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -496.438505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.438505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.176997 (E_RNA) where: Base-Base interactions energy: -365.049 where: short stacking energy: -136.725 Base-Backbone interact. energy: -0.449 local terms energy: -132.679756 where: bonds (distance) C4'-P energy: -25.845 bonds (distance) P-C4' energy: -24.602 flat angles C4'-P-C4' energy: -32.067 flat angles P-C4'-P energy: -15.854 tors. eta vs tors. theta energy: -34.311 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: 10, replica: 2 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -539.315466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.315466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.483445 (E_RNA) where: Base-Base interactions energy: -399.322 where: short stacking energy: -147.845 Base-Backbone interact. energy: -0.004 local terms energy: -140.158276 where: bonds (distance) C4'-P energy: -22.213 bonds (distance) P-C4' energy: -18.191 flat angles C4'-P-C4' energy: -28.114 flat angles P-C4'-P energy: -23.494 tors. eta vs tors. theta energy: -48.146 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: 9 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -600.437111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.437111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.569998 (E_RNA) where: Base-Base interactions energy: -431.129 where: short stacking energy: -163.364 Base-Backbone interact. energy: -0.012 local terms energy: -169.507749 where: bonds (distance) C4'-P energy: -29.552 bonds (distance) P-C4' energy: -28.593 flat angles C4'-P-C4' energy: -33.612 flat angles P-C4'-P energy: -25.846 tors. eta vs tors. theta energy: -51.905 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.079 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -587.061497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.061497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.195112 (E_RNA) where: Base-Base interactions energy: -425.902 where: short stacking energy: -166.836 Base-Backbone interact. energy: -0.001 local terms energy: -161.292106 where: bonds (distance) C4'-P energy: -28.101 bonds (distance) P-C4' energy: -30.808 flat angles C4'-P-C4' energy: -29.498 flat angles P-C4'-P energy: -24.430 tors. eta vs tors. theta energy: -48.455 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -589.260232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.260232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.374427 (E_RNA) where: Base-Base interactions energy: -425.241 where: short stacking energy: -159.520 Base-Backbone interact. energy: -0.001 local terms energy: -164.132923 where: bonds (distance) C4'-P energy: -23.333 bonds (distance) P-C4' energy: -29.067 flat angles C4'-P-C4' energy: -33.771 flat angles P-C4'-P energy: -26.664 tors. eta vs tors. theta energy: -51.298 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -575.859035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.859035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.086347 (E_RNA) where: Base-Base interactions energy: -426.007 where: short stacking energy: -161.050 Base-Backbone interact. energy: -0.001 local terms energy: -150.077529 where: bonds (distance) C4'-P energy: -18.235 bonds (distance) P-C4' energy: -27.313 flat angles C4'-P-C4' energy: -31.420 flat angles P-C4'-P energy: -23.180 tors. eta vs tors. theta energy: -49.929 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -559.956043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.956043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.147953 (E_RNA) where: Base-Base interactions energy: -414.732 where: short stacking energy: -158.365 Base-Backbone interact. energy: -0.290 local terms energy: -145.150656 where: bonds (distance) C4'-P energy: -15.831 bonds (distance) P-C4' energy: -19.045 flat angles C4'-P-C4' energy: -32.703 flat angles P-C4'-P energy: -27.697 tors. eta vs tors. theta energy: -49.875 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.025 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -566.866187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.866187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.108608 (E_RNA) where: Base-Base interactions energy: -414.791 where: short stacking energy: -155.876 Base-Backbone interact. energy: 0.027 local terms energy: -152.344807 where: bonds (distance) C4'-P energy: -19.830 bonds (distance) P-C4' energy: -31.911 flat angles C4'-P-C4' energy: -31.572 flat angles P-C4'-P energy: -23.039 tors. eta vs tors. theta energy: -45.991 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -549.415480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.415480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.779082 (E_RNA) where: Base-Base interactions energy: -412.563 where: short stacking energy: -158.974 Base-Backbone interact. energy: -0.042 local terms energy: -138.049147 where: bonds (distance) C4'-P energy: -22.687 bonds (distance) P-C4' energy: -18.527 flat angles C4'-P-C4' energy: -28.032 flat angles P-C4'-P energy: -20.418 tors. eta vs tors. theta energy: -48.386 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.875 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -509.604892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.604892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.589796 (E_RNA) where: Base-Base interactions energy: -377.830 where: short stacking energy: -142.087 Base-Backbone interact. energy: 0.151 local terms energy: -132.911112 where: bonds (distance) C4'-P energy: -17.917 bonds (distance) P-C4' energy: -23.415 flat angles C4'-P-C4' energy: -31.387 flat angles P-C4'-P energy: -19.514 tors. eta vs tors. theta energy: -40.679 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: 9, replica: 2 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -546.600044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.600044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.910809 (E_RNA) where: Base-Base interactions energy: -411.180 where: short stacking energy: -157.264 Base-Backbone interact. energy: -0.001 local terms energy: -135.729803 where: bonds (distance) C4'-P energy: -15.496 bonds (distance) P-C4' energy: -23.007 flat angles C4'-P-C4' energy: -25.014 flat angles P-C4'-P energy: -22.645 tors. eta vs tors. theta energy: -49.568 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: 3 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -491.325500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.325500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.659206 (E_RNA) where: Base-Base interactions energy: -376.902 where: short stacking energy: -140.076 Base-Backbone interact. energy: 6.016 local terms energy: -120.780652 where: bonds (distance) C4'-P energy: -23.350 bonds (distance) P-C4' energy: -14.957 flat angles C4'-P-C4' energy: -28.954 flat angles P-C4'-P energy: -15.813 tors. eta vs tors. theta energy: -37.706 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.007 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -590.034343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.034343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.223191 (E_RNA) where: Base-Base interactions energy: -431.553 where: short stacking energy: -165.374 Base-Backbone interact. energy: -0.009 local terms energy: -158.662102 where: bonds (distance) C4'-P energy: -27.668 bonds (distance) P-C4' energy: -27.081 flat angles C4'-P-C4' energy: -31.704 flat angles P-C4'-P energy: -23.865 tors. eta vs tors. theta energy: -48.344 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -591.566588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.566588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.788015 (E_RNA) where: Base-Base interactions energy: -431.151 where: short stacking energy: -163.362 Base-Backbone interact. energy: -0.001 local terms energy: -160.636423 where: bonds (distance) C4'-P energy: -27.402 bonds (distance) P-C4' energy: -24.766 flat angles C4'-P-C4' energy: -31.842 flat angles P-C4'-P energy: -26.708 tors. eta vs tors. theta energy: -49.918 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -583.283617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.283617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.474026 (E_RNA) where: Base-Base interactions energy: -429.665 where: short stacking energy: -160.408 Base-Backbone interact. energy: -0.002 local terms energy: -153.807269 where: bonds (distance) C4'-P energy: -25.724 bonds (distance) P-C4' energy: -29.797 flat angles C4'-P-C4' energy: -29.037 flat angles P-C4'-P energy: -21.132 tors. eta vs tors. theta energy: -48.117 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -583.402537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.402537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.597939 (E_RNA) where: Base-Base interactions energy: -429.680 where: short stacking energy: -164.527 Base-Backbone interact. energy: -0.001 local terms energy: -153.917154 where: bonds (distance) C4'-P energy: -21.710 bonds (distance) P-C4' energy: -28.712 flat angles C4'-P-C4' energy: -32.766 flat angles P-C4'-P energy: -21.246 tors. eta vs tors. theta energy: -49.483 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -569.232280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.232280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.427417 (E_RNA) where: Base-Base interactions energy: -419.773 where: short stacking energy: -161.552 Base-Backbone interact. energy: -0.001 local terms energy: -149.653221 where: bonds (distance) C4'-P energy: -18.700 bonds (distance) P-C4' energy: -22.108 flat angles C4'-P-C4' energy: -34.881 flat angles P-C4'-P energy: -23.114 tors. eta vs tors. theta energy: -50.850 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -569.142442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.142442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.235047 (E_RNA) where: Base-Base interactions energy: -410.745 where: short stacking energy: -158.100 Base-Backbone interact. energy: -0.003 local terms energy: -158.487429 where: bonds (distance) C4'-P energy: -24.306 bonds (distance) P-C4' energy: -30.683 flat angles C4'-P-C4' energy: -29.307 flat angles P-C4'-P energy: -23.698 tors. eta vs tors. theta energy: -50.494 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -547.129948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.129948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.894418 (E_RNA) where: Base-Base interactions energy: -404.253 where: short stacking energy: -155.334 Base-Backbone interact. energy: -0.162 local terms energy: -143.479751 where: bonds (distance) C4'-P energy: -23.874 bonds (distance) P-C4' energy: -27.050 flat angles C4'-P-C4' energy: -25.038 flat angles P-C4'-P energy: -19.919 tors. eta vs tors. theta energy: -47.598 Dist. restrs. and SS energy: 0.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -550.957773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.957773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.385183 (E_RNA) where: Base-Base interactions energy: -407.705 where: short stacking energy: -154.658 Base-Backbone interact. energy: -0.007 local terms energy: -143.673629 where: bonds (distance) C4'-P energy: -19.272 bonds (distance) P-C4' energy: -26.245 flat angles C4'-P-C4' energy: -26.946 flat angles P-C4'-P energy: -20.049 tors. eta vs tors. theta energy: -51.161 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: 393 Temperature: 1.300000 Total energy: -496.496362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.496362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.466102 (E_RNA) where: Base-Base interactions energy: -367.156 where: short stacking energy: -137.203 Base-Backbone interact. energy: 1.536 local terms energy: -131.846281 where: bonds (distance) C4'-P energy: -22.352 bonds (distance) P-C4' energy: -19.701 flat angles C4'-P-C4' energy: -30.378 flat angles P-C4'-P energy: -20.878 tors. eta vs tors. theta energy: -38.538 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: 10, replica: 3 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -487.470252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.470252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.970000 (E_RNA) where: Base-Base interactions energy: -368.103 where: short stacking energy: -134.529 Base-Backbone interact. energy: 0.575 local terms energy: -124.266919 where: bonds (distance) C4'-P energy: -18.332 bonds (distance) P-C4' energy: -27.563 flat angles C4'-P-C4' energy: -26.260 flat angles P-C4'-P energy: -15.287 tors. eta vs tors. theta energy: -36.825 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.824 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -594.923247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.923247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.292285 (E_RNA) where: Base-Base interactions energy: -436.120 where: short stacking energy: -168.421 Base-Backbone interact. energy: -0.001 local terms energy: -159.170999 where: bonds (distance) C4'-P energy: -26.442 bonds (distance) P-C4' energy: -29.621 flat angles C4'-P-C4' energy: -29.999 flat angles P-C4'-P energy: -23.409 tors. eta vs tors. theta energy: -49.700 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: 9 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -580.756579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.756579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.981448 (E_RNA) where: Base-Base interactions energy: -419.307 where: short stacking energy: -153.103 Base-Backbone interact. energy: -0.019 local terms energy: -161.654645 where: bonds (distance) C4'-P energy: -28.221 bonds (distance) P-C4' energy: -29.812 flat angles C4'-P-C4' energy: -30.180 flat angles P-C4'-P energy: -23.207 tors. eta vs tors. theta energy: -50.234 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -591.384873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.384873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.709747 (E_RNA) where: Base-Base interactions energy: -427.075 where: short stacking energy: -164.601 Base-Backbone interact. energy: -0.593 local terms energy: -164.042026 where: bonds (distance) C4'-P energy: -30.943 bonds (distance) P-C4' energy: -26.546 flat angles C4'-P-C4' energy: -30.302 flat angles P-C4'-P energy: -25.949 tors. eta vs tors. theta energy: -50.302 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -577.082359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.082359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.497793 (E_RNA) where: Base-Base interactions energy: -419.099 where: short stacking energy: -162.813 Base-Backbone interact. energy: -0.007 local terms energy: -158.391749 where: bonds (distance) C4'-P energy: -25.528 bonds (distance) P-C4' energy: -29.751 flat angles C4'-P-C4' energy: -29.872 flat angles P-C4'-P energy: -23.076 tors. eta vs tors. theta energy: -50.164 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -574.142741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.142741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.424708 (E_RNA) where: Base-Base interactions energy: -415.969 where: short stacking energy: -156.307 Base-Backbone interact. energy: -0.000 local terms energy: -158.455701 where: bonds (distance) C4'-P energy: -22.286 bonds (distance) P-C4' energy: -30.335 flat angles C4'-P-C4' energy: -31.677 flat angles P-C4'-P energy: -23.707 tors. eta vs tors. theta energy: -50.451 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: 6, replica: 10 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -568.837183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.837183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.602170 (E_RNA) where: Base-Base interactions energy: -416.276 where: short stacking energy: -160.584 Base-Backbone interact. energy: -0.003 local terms energy: -153.323342 where: bonds (distance) C4'-P energy: -25.374 bonds (distance) P-C4' energy: -28.299 flat angles C4'-P-C4' energy: -31.086 flat angles P-C4'-P energy: -19.715 tors. eta vs tors. theta energy: -48.848 Dist. restrs. and SS energy: 0.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -545.537267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.537267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.028853 (E_RNA) where: Base-Base interactions energy: -396.940 where: short stacking energy: -149.794 Base-Backbone interact. energy: -0.001 local terms energy: -150.966762 where: bonds (distance) C4'-P energy: -27.300 bonds (distance) P-C4' energy: -24.889 flat angles C4'-P-C4' energy: -31.484 flat angles P-C4'-P energy: -21.555 tors. eta vs tors. theta energy: -45.738 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.879 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -537.987161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.987161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.273174 (E_RNA) where: Base-Base interactions energy: -394.652 where: short stacking energy: -151.335 Base-Backbone interact. energy: -0.003 local terms energy: -143.617447 where: bonds (distance) C4'-P energy: -26.909 bonds (distance) P-C4' energy: -28.011 flat angles C4'-P-C4' energy: -26.845 flat angles P-C4'-P energy: -14.669 tors. eta vs tors. theta energy: -47.183 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: 6 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -502.050395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.050395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.141929 (E_RNA) where: Base-Base interactions energy: -362.294 where: short stacking energy: -139.918 Base-Backbone interact. energy: 0.521 local terms energy: -141.368839 where: bonds (distance) C4'-P energy: -20.476 bonds (distance) P-C4' energy: -24.361 flat angles C4'-P-C4' energy: -30.053 flat angles P-C4'-P energy: -23.768 tors. eta vs tors. theta energy: -42.710 Dist. restrs. and SS energy: 1.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -478.710780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.710780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.292643 (E_RNA) where: Base-Base interactions energy: -352.512 where: short stacking energy: -131.149 Base-Backbone interact. energy: 0.871 local terms energy: -136.650889 where: bonds (distance) C4'-P energy: -24.868 bonds (distance) P-C4' energy: -29.466 flat angles C4'-P-C4' energy: -30.743 flat angles P-C4'-P energy: -16.664 tors. eta vs tors. theta energy: -34.910 Dist. restrs. and SS energy: 9.582 (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: 5 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -605.265752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.265752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.549788 (E_RNA) where: Base-Base interactions energy: -429.266 where: short stacking energy: -166.208 Base-Backbone interact. energy: -0.000 local terms energy: -176.673676 where: bonds (distance) C4'-P energy: -30.818 bonds (distance) P-C4' energy: -27.556 flat angles C4'-P-C4' energy: -35.282 flat angles P-C4'-P energy: -29.762 tors. eta vs tors. theta energy: -53.256 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.391 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -601.449700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.449700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.484535 (E_RNA) where: Base-Base interactions energy: -437.649 where: short stacking energy: -167.743 Base-Backbone interact. energy: -0.002 local terms energy: -163.833601 where: bonds (distance) C4'-P energy: -27.775 bonds (distance) P-C4' energy: -29.633 flat angles C4'-P-C4' energy: -32.643 flat angles P-C4'-P energy: -25.256 tors. eta vs tors. theta energy: -48.527 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -582.535370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.535370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.735149 (E_RNA) where: Base-Base interactions energy: -424.496 where: short stacking energy: -164.190 Base-Backbone interact. energy: -0.467 local terms energy: -158.055198 where: bonds (distance) C4'-P energy: -28.815 bonds (distance) P-C4' energy: -25.283 flat angles C4'-P-C4' energy: -29.954 flat angles P-C4'-P energy: -24.753 tors. eta vs tors. theta energy: -49.251 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.284 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -573.335515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.335515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.803826 (E_RNA) where: Base-Base interactions energy: -426.377 where: short stacking energy: -159.812 Base-Backbone interact. energy: -0.005 local terms energy: -147.422530 where: bonds (distance) C4'-P energy: -20.314 bonds (distance) P-C4' energy: -27.970 flat angles C4'-P-C4' energy: -29.423 flat angles P-C4'-P energy: -21.261 tors. eta vs tors. theta energy: -48.454 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: 7 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -572.181681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.181681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.381015 (E_RNA) where: Base-Base interactions energy: -419.599 where: short stacking energy: -158.327 Base-Backbone interact. energy: -0.217 local terms energy: -152.564851 where: bonds (distance) C4'-P energy: -23.048 bonds (distance) P-C4' energy: -28.525 flat angles C4'-P-C4' energy: -29.395 flat angles P-C4'-P energy: -21.787 tors. eta vs tors. theta energy: -49.810 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -557.316798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.316798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.527873 (E_RNA) where: Base-Base interactions energy: -411.916 where: short stacking energy: -156.755 Base-Backbone interact. energy: -0.003 local terms energy: -145.608978 where: bonds (distance) C4'-P energy: -14.975 bonds (distance) P-C4' energy: -28.371 flat angles C4'-P-C4' energy: -29.055 flat angles P-C4'-P energy: -21.611 tors. eta vs tors. theta energy: -51.597 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -548.674753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.674753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.080389 (E_RNA) where: Base-Base interactions energy: -407.221 where: short stacking energy: -146.927 Base-Backbone interact. energy: -0.248 local terms energy: -141.611102 where: bonds (distance) C4'-P energy: -17.139 bonds (distance) P-C4' energy: -27.772 flat angles C4'-P-C4' energy: -25.743 flat angles P-C4'-P energy: -20.889 tors. eta vs tors. theta energy: -50.069 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: 4 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -540.364751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.364751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.985800 (E_RNA) where: Base-Base interactions energy: -396.422 where: short stacking energy: -149.453 Base-Backbone interact. energy: -0.213 local terms energy: -144.350573 where: bonds (distance) C4'-P energy: -27.288 bonds (distance) P-C4' energy: -28.104 flat angles C4'-P-C4' energy: -28.512 flat angles P-C4'-P energy: -14.095 tors. eta vs tors. theta energy: -46.351 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: 9, replica: 6 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -492.966968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.966968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.572867 (E_RNA) where: Base-Base interactions energy: -362.646 where: short stacking energy: -135.538 Base-Backbone interact. energy: 4.970 local terms energy: -138.713085 where: bonds (distance) C4'-P energy: -24.927 bonds (distance) P-C4' energy: -28.468 flat angles C4'-P-C4' energy: -28.988 flat angles P-C4'-P energy: -19.866 tors. eta vs tors. theta energy: -36.464 Dist. restrs. and SS energy: 2.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.817 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -474.139476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.139476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.710492 (E_RNA) where: Base-Base interactions energy: -352.555 where: short stacking energy: -131.836 Base-Backbone interact. energy: 1.488 local terms energy: -126.643692 where: bonds (distance) C4'-P energy: -15.055 bonds (distance) P-C4' energy: -27.676 flat angles C4'-P-C4' energy: -28.333 flat angles P-C4'-P energy: -18.102 tors. eta vs tors. theta energy: -37.477 Dist. restrs. and SS energy: 3.571 (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: 396 Temperature: 0.900000 Total energy: -599.028507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.028507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.083031 (E_RNA) where: Base-Base interactions energy: -438.844 where: short stacking energy: -163.839 Base-Backbone interact. energy: -0.002 local terms energy: -160.237142 where: bonds (distance) C4'-P energy: -32.318 bonds (distance) P-C4' energy: -24.030 flat angles C4'-P-C4' energy: -30.771 flat angles P-C4'-P energy: -22.417 tors. eta vs tors. theta energy: -50.700 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -592.449040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.449040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.656054 (E_RNA) where: Base-Base interactions energy: -433.026 where: short stacking energy: -162.317 Base-Backbone interact. energy: -0.004 local terms energy: -159.626171 where: bonds (distance) C4'-P energy: -24.599 bonds (distance) P-C4' energy: -30.127 flat angles C4'-P-C4' energy: -34.210 flat angles P-C4'-P energy: -21.768 tors. eta vs tors. theta energy: -48.922 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -587.908237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.908237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.142209 (E_RNA) where: Base-Base interactions energy: -424.554 where: short stacking energy: -160.900 Base-Backbone interact. energy: -0.004 local terms energy: -163.584335 where: bonds (distance) C4'-P energy: -24.832 bonds (distance) P-C4' energy: -30.004 flat angles C4'-P-C4' energy: -34.134 flat angles P-C4'-P energy: -24.470 tors. eta vs tors. theta energy: -50.145 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -574.930521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.930521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.995679 (E_RNA) where: Base-Base interactions energy: -418.615 where: short stacking energy: -159.698 Base-Backbone interact. energy: -0.005 local terms energy: -156.412310 where: bonds (distance) C4'-P energy: -26.680 bonds (distance) P-C4' energy: -28.134 flat angles C4'-P-C4' energy: -28.194 flat angles P-C4'-P energy: -22.912 tors. eta vs tors. theta energy: -50.492 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.036 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -562.678861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.678861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.038860 (E_RNA) where: Base-Base interactions energy: -410.718 where: short stacking energy: -155.871 Base-Backbone interact. energy: -0.002 local terms energy: -152.318923 where: bonds (distance) C4'-P energy: -18.602 bonds (distance) P-C4' energy: -29.355 flat angles C4'-P-C4' energy: -31.044 flat angles P-C4'-P energy: -22.930 tors. eta vs tors. theta energy: -50.388 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -564.899818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.899818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.309520 (E_RNA) where: Base-Base interactions energy: -420.521 where: short stacking energy: -154.883 Base-Backbone interact. energy: -0.000 local terms energy: -144.788626 where: bonds (distance) C4'-P energy: -24.728 bonds (distance) P-C4' energy: -19.190 flat angles C4'-P-C4' energy: -33.399 flat angles P-C4'-P energy: -18.791 tors. eta vs tors. theta energy: -48.680 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: 396 Temperature: 1.200000 Total energy: -542.587427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.587427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.031728 (E_RNA) where: Base-Base interactions energy: -401.965 where: short stacking energy: -152.598 Base-Backbone interact. energy: -0.001 local terms energy: -141.065618 where: bonds (distance) C4'-P energy: -18.653 bonds (distance) P-C4' energy: -26.126 flat angles C4'-P-C4' energy: -26.651 flat angles P-C4'-P energy: -21.782 tors. eta vs tors. theta energy: -47.853 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: 8, replica: 10 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -549.433740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.433740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.775109 (E_RNA) where: Base-Base interactions energy: -409.609 where: short stacking energy: -155.608 Base-Backbone interact. energy: -0.000 local terms energy: -140.165959 where: bonds (distance) C4'-P energy: -21.559 bonds (distance) P-C4' energy: -18.123 flat angles C4'-P-C4' energy: -30.935 flat angles P-C4'-P energy: -21.820 tors. eta vs tors. theta energy: -47.729 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: 6 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -501.537664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.537664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.098069 (E_RNA) where: Base-Base interactions energy: -372.758 where: short stacking energy: -136.372 Base-Backbone interact. energy: -0.045 local terms energy: -130.294840 where: bonds (distance) C4'-P energy: -24.957 bonds (distance) P-C4' energy: -19.050 flat angles C4'-P-C4' energy: -24.943 flat angles P-C4'-P energy: -21.554 tors. eta vs tors. theta energy: -39.791 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: 10, replica: 3 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -497.781292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.781292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.054712 (E_RNA) where: Base-Base interactions energy: -364.685 where: short stacking energy: -134.246 Base-Backbone interact. energy: 1.263 local terms energy: -135.632062 where: bonds (distance) C4'-P energy: -28.147 bonds (distance) P-C4' energy: -21.952 flat angles C4'-P-C4' energy: -30.601 flat angles P-C4'-P energy: -15.184 tors. eta vs tors. theta energy: -39.749 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: 1 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -598.424252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.424252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.522558 (E_RNA) where: Base-Base interactions energy: -433.388 where: short stacking energy: -163.562 Base-Backbone interact. energy: -0.633 local terms energy: -164.501543 where: bonds (distance) C4'-P energy: -24.304 bonds (distance) P-C4' energy: -30.515 flat angles C4'-P-C4' energy: -34.072 flat angles P-C4'-P energy: -27.434 tors. eta vs tors. theta energy: -48.176 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -599.445691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.445691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.527214 (E_RNA) where: Base-Base interactions energy: -433.594 where: short stacking energy: -168.179 Base-Backbone interact. energy: 0.149 local terms energy: -166.082907 where: bonds (distance) C4'-P energy: -27.625 bonds (distance) P-C4' energy: -29.719 flat angles C4'-P-C4' energy: -35.235 flat angles P-C4'-P energy: -22.426 tors. eta vs tors. theta energy: -51.078 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -592.585063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.585063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.713735 (E_RNA) where: Base-Base interactions energy: -431.276 where: short stacking energy: -165.573 Base-Backbone interact. energy: -0.280 local terms energy: -161.157528 where: bonds (distance) C4'-P energy: -22.326 bonds (distance) P-C4' energy: -29.994 flat angles C4'-P-C4' energy: -31.477 flat angles P-C4'-P energy: -28.101 tors. eta vs tors. theta energy: -49.260 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: 397 Temperature: 1.050000 Total energy: -566.011145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.011145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.630624 (E_RNA) where: Base-Base interactions energy: -410.109 where: short stacking energy: -154.472 Base-Backbone interact. energy: -0.011 local terms energy: -156.715056 where: bonds (distance) C4'-P energy: -30.351 bonds (distance) P-C4' energy: -28.771 flat angles C4'-P-C4' energy: -27.434 flat angles P-C4'-P energy: -21.583 tors. eta vs tors. theta energy: -48.577 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.205 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -563.143140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.143140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.417971 (E_RNA) where: Base-Base interactions energy: -412.516 where: short stacking energy: -155.445 Base-Backbone interact. energy: -0.243 local terms energy: -150.658921 where: bonds (distance) C4'-P energy: -25.482 bonds (distance) P-C4' energy: -23.193 flat angles C4'-P-C4' energy: -29.233 flat angles P-C4'-P energy: -23.296 tors. eta vs tors. theta energy: -49.454 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: 4 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -556.250321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.250321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.606559 (E_RNA) where: Base-Base interactions energy: -418.554 where: short stacking energy: -156.451 Base-Backbone interact. energy: -0.001 local terms energy: -138.052239 where: bonds (distance) C4'-P energy: -18.943 bonds (distance) P-C4' energy: -21.903 flat angles C4'-P-C4' energy: -29.402 flat angles P-C4'-P energy: -22.435 tors. eta vs tors. theta energy: -45.369 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -560.110122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.110122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.449802 (E_RNA) where: Base-Base interactions energy: -408.209 where: short stacking energy: -155.162 Base-Backbone interact. energy: -0.043 local terms energy: -152.197217 where: bonds (distance) C4'-P energy: -28.200 bonds (distance) P-C4' energy: -23.471 flat angles C4'-P-C4' energy: -30.955 flat angles P-C4'-P energy: -23.076 tors. eta vs tors. theta energy: -46.495 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -554.882368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.882368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.439896 (E_RNA) where: Base-Base interactions energy: -404.257 where: short stacking energy: -154.879 Base-Backbone interact. energy: -0.003 local terms energy: -151.179851 where: bonds (distance) C4'-P energy: -25.188 bonds (distance) P-C4' energy: -27.486 flat angles C4'-P-C4' energy: -32.869 flat angles P-C4'-P energy: -20.701 tors. eta vs tors. theta energy: -44.935 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: 6 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -505.784840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.784840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.675936 (E_RNA) where: Base-Base interactions energy: -379.390 where: short stacking energy: -138.518 Base-Backbone interact. energy: -0.442 local terms energy: -127.990194 where: bonds (distance) C4'-P energy: -22.267 bonds (distance) P-C4' energy: -21.614 flat angles C4'-P-C4' energy: -24.931 flat angles P-C4'-P energy: -20.544 tors. eta vs tors. theta energy: -38.634 Dist. restrs. and SS energy: 1.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.146 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -468.629500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.629500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.107661 (E_RNA) where: Base-Base interactions energy: -358.746 where: short stacking energy: -135.341 Base-Backbone interact. energy: -0.074 local terms energy: -113.287638 where: bonds (distance) C4'-P energy: -19.392 bonds (distance) P-C4' energy: -14.738 flat angles C4'-P-C4' energy: -26.616 flat angles P-C4'-P energy: -16.092 tors. eta vs tors. theta energy: -36.449 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: 1, replica: 8 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -597.546630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.546630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.883597 (E_RNA) where: Base-Base interactions energy: -435.743 where: short stacking energy: -166.472 Base-Backbone interact. energy: -0.044 local terms energy: -162.097090 where: bonds (distance) C4'-P energy: -26.265 bonds (distance) P-C4' energy: -31.837 flat angles C4'-P-C4' energy: -34.357 flat angles P-C4'-P energy: -20.231 tors. eta vs tors. theta energy: -49.407 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -593.294494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.294494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.370381 (E_RNA) where: Base-Base interactions energy: -431.830 where: short stacking energy: -159.503 Base-Backbone interact. energy: -0.000 local terms energy: -161.540498 where: bonds (distance) C4'-P energy: -25.684 bonds (distance) P-C4' energy: -25.905 flat angles C4'-P-C4' energy: -36.480 flat angles P-C4'-P energy: -23.336 tors. eta vs tors. theta energy: -50.135 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -580.122632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.122632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.427276 (E_RNA) where: Base-Base interactions energy: -418.026 where: short stacking energy: -158.475 Base-Backbone interact. energy: -0.001 local terms energy: -162.470717 where: bonds (distance) C4'-P energy: -26.024 bonds (distance) P-C4' energy: -25.434 flat angles C4'-P-C4' energy: -35.364 flat angles P-C4'-P energy: -26.450 tors. eta vs tors. theta energy: -49.199 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.070 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -572.699423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.699423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.842607 (E_RNA) where: Base-Base interactions energy: -419.174 where: short stacking energy: -159.838 Base-Backbone interact. energy: -0.017 local terms energy: -153.651145 where: bonds (distance) C4'-P energy: -24.102 bonds (distance) P-C4' energy: -26.833 flat angles C4'-P-C4' energy: -29.491 flat angles P-C4'-P energy: -24.779 tors. eta vs tors. theta energy: -48.446 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -569.409106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.409106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.718620 (E_RNA) where: Base-Base interactions energy: -409.409 where: short stacking energy: -152.558 Base-Backbone interact. energy: -0.021 local terms energy: -160.288792 where: bonds (distance) C4'-P energy: -25.896 bonds (distance) P-C4' energy: -26.874 flat angles C4'-P-C4' energy: -33.565 flat angles P-C4'-P energy: -23.659 tors. eta vs tors. theta energy: -50.294 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -542.222151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.222151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.849267 (E_RNA) where: Base-Base interactions energy: -407.290 where: short stacking energy: -155.563 Base-Backbone interact. energy: -0.002 local terms energy: -135.557697 where: bonds (distance) C4'-P energy: -21.746 bonds (distance) P-C4' energy: -29.944 flat angles C4'-P-C4' energy: -20.793 flat angles P-C4'-P energy: -15.807 tors. eta vs tors. theta energy: -47.269 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -561.806754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.806754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.081158 (E_RNA) where: Base-Base interactions energy: -417.643 where: short stacking energy: -154.708 Base-Backbone interact. energy: -0.001 local terms energy: -144.436767 where: bonds (distance) C4'-P energy: -23.766 bonds (distance) P-C4' energy: -28.368 flat angles C4'-P-C4' energy: -30.694 flat angles P-C4'-P energy: -14.400 tors. eta vs tors. theta energy: -47.209 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -537.186640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.186640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.585663 (E_RNA) where: Base-Base interactions energy: -396.526 where: short stacking energy: -145.082 Base-Backbone interact. energy: -0.001 local terms energy: -141.058005 where: bonds (distance) C4'-P energy: -25.308 bonds (distance) P-C4' energy: -17.474 flat angles C4'-P-C4' energy: -28.119 flat angles P-C4'-P energy: -23.453 tors. eta vs tors. theta energy: -46.705 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: 3 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -484.855691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.855691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.165324 (E_RNA) where: Base-Base interactions energy: -372.292 where: short stacking energy: -143.654 Base-Backbone interact. energy: 1.341 local terms energy: -118.214347 where: bonds (distance) C4'-P energy: -23.036 bonds (distance) P-C4' energy: -18.136 flat angles C4'-P-C4' energy: -24.334 flat angles P-C4'-P energy: -18.655 tors. eta vs tors. theta energy: -34.053 Dist. restrs. and SS energy: 4.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -481.712424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.712424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.518489 (E_RNA) where: Base-Base interactions energy: -361.867 where: short stacking energy: -132.215 Base-Backbone interact. energy: -0.355 local terms energy: -120.295555 where: bonds (distance) C4'-P energy: -17.401 bonds (distance) P-C4' energy: -18.655 flat angles C4'-P-C4' energy: -26.580 flat angles P-C4'-P energy: -17.882 tors. eta vs tors. theta energy: -39.777 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: 1, replica: 8 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -595.660174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.660174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.181540 (E_RNA) where: Base-Base interactions energy: -427.068 where: short stacking energy: -163.592 Base-Backbone interact. energy: -0.001 local terms energy: -169.112795 where: bonds (distance) C4'-P energy: -29.145 bonds (distance) P-C4' energy: -29.846 flat angles C4'-P-C4' energy: -32.871 flat angles P-C4'-P energy: -26.758 tors. eta vs tors. theta energy: -50.494 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: 2, replica: 1 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -588.328796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.328796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.622969 (E_RNA) where: Base-Base interactions energy: -427.067 where: short stacking energy: -162.559 Base-Backbone interact. energy: -0.005 local terms energy: -161.551501 where: bonds (distance) C4'-P energy: -27.608 bonds (distance) P-C4' energy: -23.771 flat angles C4'-P-C4' energy: -34.588 flat angles P-C4'-P energy: -26.033 tors. eta vs tors. theta energy: -49.552 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -576.137691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.137691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.787177 (E_RNA) where: Base-Base interactions energy: -419.602 where: short stacking energy: -163.564 Base-Backbone interact. energy: -0.000 local terms energy: -157.496249 where: bonds (distance) C4'-P energy: -27.714 bonds (distance) P-C4' energy: -28.584 flat angles C4'-P-C4' energy: -29.188 flat angles P-C4'-P energy: -24.043 tors. eta vs tors. theta energy: -47.968 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.312 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -575.845774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.845774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.120253 (E_RNA) where: Base-Base interactions energy: -421.320 where: short stacking energy: -161.953 Base-Backbone interact. energy: -0.001 local terms energy: -154.799290 where: bonds (distance) C4'-P energy: -22.064 bonds (distance) P-C4' energy: -25.834 flat angles C4'-P-C4' energy: -32.824 flat angles P-C4'-P energy: -24.298 tors. eta vs tors. theta energy: -49.778 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: 9 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -575.221967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.221967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.401535 (E_RNA) where: Base-Base interactions energy: -422.660 where: short stacking energy: -159.155 Base-Backbone interact. energy: -0.035 local terms energy: -152.706666 where: bonds (distance) C4'-P energy: -25.697 bonds (distance) P-C4' energy: -26.065 flat angles C4'-P-C4' energy: -31.501 flat angles P-C4'-P energy: -19.460 tors. eta vs tors. theta energy: -49.984 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: 10 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -568.070342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.070342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.242221 (E_RNA) where: Base-Base interactions energy: -421.502 where: short stacking energy: -159.313 Base-Backbone interact. energy: -0.001 local terms energy: -146.739196 where: bonds (distance) C4'-P energy: -22.156 bonds (distance) P-C4' energy: -21.631 flat angles C4'-P-C4' energy: -30.421 flat angles P-C4'-P energy: -21.918 tors. eta vs tors. theta energy: -50.614 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -546.801861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.801861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.155744 (E_RNA) where: Base-Base interactions energy: -397.343 where: short stacking energy: -149.665 Base-Backbone interact. energy: -0.035 local terms energy: -149.777788 where: bonds (distance) C4'-P energy: -24.035 bonds (distance) P-C4' energy: -28.676 flat angles C4'-P-C4' energy: -29.786 flat angles P-C4'-P energy: -18.252 tors. eta vs tors. theta energy: -49.029 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -503.287064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.287064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.906656 (E_RNA) where: Base-Base interactions energy: -380.272 where: short stacking energy: -139.348 Base-Backbone interact. energy: -0.104 local terms energy: -123.531043 where: bonds (distance) C4'-P energy: -11.517 bonds (distance) P-C4' energy: -18.419 flat angles C4'-P-C4' energy: -29.515 flat angles P-C4'-P energy: -24.571 tors. eta vs tors. theta energy: -39.508 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: 7 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -533.756729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.756729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.096579 (E_RNA) where: Base-Base interactions energy: -397.849 where: short stacking energy: -153.931 Base-Backbone interact. energy: -0.125 local terms energy: -136.122475 where: bonds (distance) C4'-P energy: -19.916 bonds (distance) P-C4' energy: -19.000 flat angles C4'-P-C4' energy: -27.415 flat angles P-C4'-P energy: -22.942 tors. eta vs tors. theta energy: -46.850 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -500.996569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.996569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.753207 (E_RNA) where: Base-Base interactions energy: -372.244 where: short stacking energy: -131.686 Base-Backbone interact. energy: 1.746 local terms energy: -131.746436 where: bonds (distance) C4'-P energy: -22.017 bonds (distance) P-C4' energy: -18.616 flat angles C4'-P-C4' energy: -32.765 flat angles P-C4'-P energy: -22.665 tors. eta vs tors. theta energy: -35.683 Dist. restrs. and SS energy: 0.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.491 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -589.414623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.414623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.646086 (E_RNA) where: Base-Base interactions energy: -431.967 where: short stacking energy: -163.793 Base-Backbone interact. energy: -0.006 local terms energy: -157.672630 where: bonds (distance) C4'-P energy: -23.147 bonds (distance) P-C4' energy: -30.875 flat angles C4'-P-C4' energy: -30.969 flat angles P-C4'-P energy: -19.710 tors. eta vs tors. theta energy: -52.972 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -585.721023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.721023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.933400 (E_RNA) where: Base-Base interactions energy: -422.376 where: short stacking energy: -162.291 Base-Backbone interact. energy: -0.001 local terms energy: -163.555675 where: bonds (distance) C4'-P energy: -33.193 bonds (distance) P-C4' energy: -26.522 flat angles C4'-P-C4' energy: -29.000 flat angles P-C4'-P energy: -23.905 tors. eta vs tors. theta energy: -50.935 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -584.508356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.508356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.636296 (E_RNA) where: Base-Base interactions energy: -432.147 where: short stacking energy: -164.992 Base-Backbone interact. energy: -0.239 local terms energy: -152.249769 where: bonds (distance) C4'-P energy: -25.261 bonds (distance) P-C4' energy: -28.298 flat angles C4'-P-C4' energy: -32.277 flat angles P-C4'-P energy: -19.046 tors. eta vs tors. theta energy: -47.367 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -570.613231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.613231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.784051 (E_RNA) where: Base-Base interactions energy: -422.485 where: short stacking energy: -163.526 Base-Backbone interact. energy: -0.001 local terms energy: -148.297697 where: bonds (distance) C4'-P energy: -22.728 bonds (distance) P-C4' energy: -25.354 flat angles C4'-P-C4' energy: -29.305 flat angles P-C4'-P energy: -23.126 tors. eta vs tors. theta energy: -47.784 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: 10 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -571.625374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.625374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.873414 (E_RNA) where: Base-Base interactions energy: -410.088 where: short stacking energy: -147.621 Base-Backbone interact. energy: -0.042 local terms energy: -161.743302 where: bonds (distance) C4'-P energy: -25.474 bonds (distance) P-C4' energy: -25.962 flat angles C4'-P-C4' energy: -34.765 flat angles P-C4'-P energy: -24.194 tors. eta vs tors. theta energy: -51.348 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -556.245582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.245582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.457661 (E_RNA) where: Base-Base interactions energy: -410.101 where: short stacking energy: -151.146 Base-Backbone interact. energy: -0.204 local terms energy: -146.425909 where: bonds (distance) C4'-P energy: -25.898 bonds (distance) P-C4' energy: -26.750 flat angles C4'-P-C4' energy: -25.121 flat angles P-C4'-P energy: -17.931 tors. eta vs tors. theta energy: -50.727 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.274 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -531.972299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.972299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.298149 (E_RNA) where: Base-Base interactions energy: -392.792 where: short stacking energy: -145.563 Base-Backbone interact. energy: -0.026 local terms energy: -139.479979 where: bonds (distance) C4'-P energy: -25.661 bonds (distance) P-C4' energy: -23.022 flat angles C4'-P-C4' energy: -26.310 flat angles P-C4'-P energy: -18.349 tors. eta vs tors. theta energy: -46.138 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: 8, replica: 3 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -482.721866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.721866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.502584 (E_RNA) where: Base-Base interactions energy: -358.445 where: short stacking energy: -131.611 Base-Backbone interact. energy: 1.120 local terms energy: -131.177286 where: bonds (distance) C4'-P energy: -24.030 bonds (distance) P-C4' energy: -25.824 flat angles C4'-P-C4' energy: -22.569 flat angles P-C4'-P energy: -19.633 tors. eta vs tors. theta energy: -39.121 Dist. restrs. and SS energy: 5.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -551.495603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.495603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.721793 (E_RNA) where: Base-Base interactions energy: -406.595 where: short stacking energy: -157.458 Base-Backbone interact. energy: -0.002 local terms energy: -145.124680 where: bonds (distance) C4'-P energy: -22.108 bonds (distance) P-C4' energy: -20.857 flat angles C4'-P-C4' energy: -30.212 flat angles P-C4'-P energy: -19.971 tors. eta vs tors. theta energy: -51.978 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: 6 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -491.097999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.097999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.009282 (E_RNA) where: Base-Base interactions energy: -365.131 where: short stacking energy: -131.226 Base-Backbone interact. energy: 0.971 local terms energy: -128.206702 where: bonds (distance) C4'-P energy: -25.244 bonds (distance) P-C4' energy: -19.086 flat angles C4'-P-C4' energy: -26.409 flat angles P-C4'-P energy: -20.304 tors. eta vs tors. theta energy: -37.163 Dist. restrs. and SS energy: 0.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.357 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -594.569727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.569727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.809107 (E_RNA) where: Base-Base interactions energy: -425.298 where: short stacking energy: -163.521 Base-Backbone interact. energy: -0.004 local terms energy: -169.507709 where: bonds (distance) C4'-P energy: -25.929 bonds (distance) P-C4' energy: -34.505 flat angles C4'-P-C4' energy: -34.609 flat angles P-C4'-P energy: -22.967 tors. eta vs tors. theta energy: -51.498 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -595.273518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.273518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.629291 (E_RNA) where: Base-Base interactions energy: -427.147 where: short stacking energy: -163.947 Base-Backbone interact. energy: -0.122 local terms energy: -168.359958 where: bonds (distance) C4'-P energy: -26.323 bonds (distance) P-C4' energy: -32.970 flat angles C4'-P-C4' energy: -34.894 flat angles P-C4'-P energy: -22.711 tors. eta vs tors. theta energy: -51.462 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -591.116430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.116430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.244368 (E_RNA) where: Base-Base interactions energy: -428.026 where: short stacking energy: -166.138 Base-Backbone interact. energy: -0.029 local terms energy: -163.190155 where: bonds (distance) C4'-P energy: -29.696 bonds (distance) P-C4' energy: -29.570 flat angles C4'-P-C4' energy: -32.770 flat angles P-C4'-P energy: -22.890 tors. eta vs tors. theta energy: -48.264 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -573.714150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.714150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.879495 (E_RNA) where: Base-Base interactions energy: -416.509 where: short stacking energy: -153.455 Base-Backbone interact. energy: -0.002 local terms energy: -157.367632 where: bonds (distance) C4'-P energy: -24.977 bonds (distance) P-C4' energy: -24.982 flat angles C4'-P-C4' energy: -32.484 flat angles P-C4'-P energy: -23.444 tors. eta vs tors. theta energy: -51.480 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -574.148858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.148858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.558598 (E_RNA) where: Base-Base interactions energy: -418.424 where: short stacking energy: -158.365 Base-Backbone interact. energy: -0.588 local terms energy: -155.546470 where: bonds (distance) C4'-P energy: -20.314 bonds (distance) P-C4' energy: -27.628 flat angles C4'-P-C4' energy: -30.223 flat angles P-C4'-P energy: -25.511 tors. eta vs tors. theta energy: -51.871 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -556.714574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.714574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.317540 (E_RNA) where: Base-Base interactions energy: -406.894 where: short stacking energy: -150.091 Base-Backbone interact. energy: -0.004 local terms energy: -150.419577 where: bonds (distance) C4'-P energy: -21.832 bonds (distance) P-C4' energy: -31.344 flat angles C4'-P-C4' energy: -28.974 flat angles P-C4'-P energy: -19.656 tors. eta vs tors. theta energy: -48.613 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: 401 Temperature: 1.200000 Total energy: -565.457105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.457105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.772539 (E_RNA) where: Base-Base interactions energy: -422.386 where: short stacking energy: -158.484 Base-Backbone interact. energy: -0.001 local terms energy: -143.634814 where: bonds (distance) C4'-P energy: -16.518 bonds (distance) P-C4' energy: -25.826 flat angles C4'-P-C4' energy: -32.654 flat angles P-C4'-P energy: -21.624 tors. eta vs tors. theta energy: -47.013 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.250 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -548.962779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.962779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.376041 (E_RNA) where: Base-Base interactions energy: -396.771 where: short stacking energy: -147.817 Base-Backbone interact. energy: -0.001 local terms energy: -152.604655 where: bonds (distance) C4'-P energy: -25.522 bonds (distance) P-C4' energy: -28.588 flat angles C4'-P-C4' energy: -29.616 flat angles P-C4'-P energy: -19.402 tors. eta vs tors. theta energy: -49.478 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: 401 Temperature: 1.300000 Total energy: -477.790703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.790703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.513943 (E_RNA) where: Base-Base interactions energy: -339.004 where: short stacking energy: -122.245 Base-Backbone interact. energy: -0.033 local terms energy: -139.476375 where: bonds (distance) C4'-P energy: -26.458 bonds (distance) P-C4' energy: -33.049 flat angles C4'-P-C4' energy: -24.095 flat angles P-C4'-P energy: -19.263 tors. eta vs tors. theta energy: -36.611 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -492.028799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.028799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.237737 (E_RNA) where: Base-Base interactions energy: -356.119 where: short stacking energy: -129.272 Base-Backbone interact. energy: 1.786 local terms energy: -139.686875 where: bonds (distance) C4'-P energy: -21.917 bonds (distance) P-C4' energy: -30.699 flat angles C4'-P-C4' energy: -31.703 flat angles P-C4'-P energy: -15.222 tors. eta vs tors. theta energy: -40.145 Dist. restrs. and SS energy: 1.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.782 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -597.388195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.388195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.459531 (E_RNA) where: Base-Base interactions energy: -434.806 where: short stacking energy: -162.440 Base-Backbone interact. energy: -0.055 local terms energy: -162.598310 where: bonds (distance) C4'-P energy: -30.672 bonds (distance) P-C4' energy: -29.952 flat angles C4'-P-C4' energy: -33.980 flat angles P-C4'-P energy: -17.328 tors. eta vs tors. theta energy: -50.666 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: 1 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -593.668348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.668348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.900454 (E_RNA) where: Base-Base interactions energy: -432.169 where: short stacking energy: -163.947 Base-Backbone interact. energy: -0.003 local terms energy: -161.728762 where: bonds (distance) C4'-P energy: -21.983 bonds (distance) P-C4' energy: -26.981 flat angles C4'-P-C4' energy: -35.328 flat angles P-C4'-P energy: -25.825 tors. eta vs tors. theta energy: -51.612 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -587.153890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.153890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.273322 (E_RNA) where: Base-Base interactions energy: -428.446 where: short stacking energy: -158.359 Base-Backbone interact. energy: -0.001 local terms energy: -158.826520 where: bonds (distance) C4'-P energy: -26.404 bonds (distance) P-C4' energy: -27.367 flat angles C4'-P-C4' energy: -31.438 flat angles P-C4'-P energy: -23.307 tors. eta vs tors. theta energy: -50.310 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -581.251680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.251680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.852377 (E_RNA) where: Base-Base interactions energy: -422.365 where: short stacking energy: -164.289 Base-Backbone interact. energy: -0.000 local terms energy: -159.486793 where: bonds (distance) C4'-P energy: -27.762 bonds (distance) P-C4' energy: -26.439 flat angles C4'-P-C4' energy: -31.822 flat angles P-C4'-P energy: -23.576 tors. eta vs tors. theta energy: -49.888 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -584.312052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.312052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.476681 (E_RNA) where: Base-Base interactions energy: -423.785 where: short stacking energy: -159.609 Base-Backbone interact. energy: -0.004 local terms energy: -160.687415 where: bonds (distance) C4'-P energy: -25.887 bonds (distance) P-C4' energy: -27.069 flat angles C4'-P-C4' energy: -32.891 flat angles P-C4'-P energy: -22.875 tors. eta vs tors. theta energy: -51.965 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -556.419998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.419998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.728268 (E_RNA) where: Base-Base interactions energy: -411.934 where: short stacking energy: -157.588 Base-Backbone interact. energy: -0.001 local terms energy: -144.793333 where: bonds (distance) C4'-P energy: -21.805 bonds (distance) P-C4' energy: -18.907 flat angles C4'-P-C4' energy: -30.158 flat angles P-C4'-P energy: -23.967 tors. eta vs tors. theta energy: -49.956 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: 402 Temperature: 1.200000 Total energy: -560.043789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.043789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.401528 (E_RNA) where: Base-Base interactions energy: -408.304 where: short stacking energy: -153.017 Base-Backbone interact. energy: -0.139 local terms energy: -152.079160 where: bonds (distance) C4'-P energy: -24.713 bonds (distance) P-C4' energy: -25.825 flat angles C4'-P-C4' energy: -31.420 flat angles P-C4'-P energy: -19.548 tors. eta vs tors. theta energy: -50.573 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.121 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -553.999244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.999244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.306637 (E_RNA) where: Base-Base interactions energy: -411.302 where: short stacking energy: -162.944 Base-Backbone interact. energy: -0.000 local terms energy: -143.004115 where: bonds (distance) C4'-P energy: -20.608 bonds (distance) P-C4' energy: -18.260 flat angles C4'-P-C4' energy: -29.422 flat angles P-C4'-P energy: -25.917 tors. eta vs tors. theta energy: -48.797 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: 3 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -468.975465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.975465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.645691 (E_RNA) where: Base-Base interactions energy: -354.499 where: short stacking energy: -130.696 Base-Backbone interact. energy: -0.580 local terms energy: -114.567052 where: bonds (distance) C4'-P energy: -15.625 bonds (distance) P-C4' energy: -24.154 flat angles C4'-P-C4' energy: -24.965 flat angles P-C4'-P energy: -16.353 tors. eta vs tors. theta energy: -33.471 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: 10, replica: 6 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -480.735355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.735355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.132830 (E_RNA) where: Base-Base interactions energy: -372.051 where: short stacking energy: -137.252 Base-Backbone interact. energy: 7.221 local terms energy: -116.303215 where: bonds (distance) C4'-P energy: -6.023 bonds (distance) P-C4' energy: -21.215 flat angles C4'-P-C4' energy: -29.914 flat angles P-C4'-P energy: -20.529 tors. eta vs tors. theta energy: -38.622 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: 403 Temperature: 0.900000 Total energy: -598.721723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.721723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.786689 (E_RNA) where: Base-Base interactions energy: -435.093 where: short stacking energy: -163.776 Base-Backbone interact. energy: -0.000 local terms energy: -163.693776 where: bonds (distance) C4'-P energy: -28.575 bonds (distance) P-C4' energy: -26.876 flat angles C4'-P-C4' energy: -30.631 flat angles P-C4'-P energy: -24.414 tors. eta vs tors. theta energy: -53.197 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -588.216698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.216698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.566328 (E_RNA) where: Base-Base interactions energy: -421.055 where: short stacking energy: -161.287 Base-Backbone interact. energy: -0.004 local terms energy: -167.506807 where: bonds (distance) C4'-P energy: -30.083 bonds (distance) P-C4' energy: -32.542 flat angles C4'-P-C4' energy: -33.033 flat angles P-C4'-P energy: -22.423 tors. eta vs tors. theta energy: -49.426 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -580.360785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.360785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.379039 (E_RNA) where: Base-Base interactions energy: -428.793 where: short stacking energy: -161.414 Base-Backbone interact. energy: -0.001 local terms energy: -151.820683 where: bonds (distance) C4'-P energy: -25.359 bonds (distance) P-C4' energy: -20.405 flat angles C4'-P-C4' energy: -30.166 flat angles P-C4'-P energy: -25.452 tors. eta vs tors. theta energy: -50.440 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.236 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -587.353923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.353923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.746053 (E_RNA) where: Base-Base interactions energy: -422.863 where: short stacking energy: -169.364 Base-Backbone interact. energy: -0.021 local terms energy: -164.861733 where: bonds (distance) C4'-P energy: -29.587 bonds (distance) P-C4' energy: -24.462 flat angles C4'-P-C4' energy: -31.916 flat angles P-C4'-P energy: -28.535 tors. eta vs tors. theta energy: -50.362 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -572.843322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.843322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.095298 (E_RNA) where: Base-Base interactions energy: -417.892 where: short stacking energy: -158.845 Base-Backbone interact. energy: -0.075 local terms energy: -155.128227 where: bonds (distance) C4'-P energy: -26.337 bonds (distance) P-C4' energy: -29.835 flat angles C4'-P-C4' energy: -28.585 flat angles P-C4'-P energy: -22.345 tors. eta vs tors. theta energy: -48.025 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -562.388024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.388024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.604137 (E_RNA) where: Base-Base interactions energy: -410.621 where: short stacking energy: -153.851 Base-Backbone interact. energy: -0.045 local terms energy: -151.937911 where: bonds (distance) C4'-P energy: -21.827 bonds (distance) P-C4' energy: -27.103 flat angles C4'-P-C4' energy: -29.339 flat angles P-C4'-P energy: -23.293 tors. eta vs tors. theta energy: -50.377 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -567.935304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.935304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.873634 (E_RNA) where: Base-Base interactions energy: -405.587 where: short stacking energy: -156.250 Base-Backbone interact. energy: -0.007 local terms energy: -163.279333 where: bonds (distance) C4'-P energy: -26.469 bonds (distance) P-C4' energy: -31.099 flat angles C4'-P-C4' energy: -33.635 flat angles P-C4'-P energy: -23.951 tors. eta vs tors. theta energy: -48.126 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: 8, replica: 7 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -540.112155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.112155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.715836 (E_RNA) where: Base-Base interactions energy: -398.228 where: short stacking energy: -155.087 Base-Backbone interact. energy: -0.008 local terms energy: -142.479640 where: bonds (distance) C4'-P energy: -20.484 bonds (distance) P-C4' energy: -23.302 flat angles C4'-P-C4' energy: -31.694 flat angles P-C4'-P energy: -18.491 tors. eta vs tors. theta energy: -48.509 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: 3 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -472.699688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.699688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.519907 (E_RNA) where: Base-Base interactions energy: -355.465 where: short stacking energy: -126.656 Base-Backbone interact. energy: 0.965 local terms energy: -125.019847 where: bonds (distance) C4'-P energy: -25.142 bonds (distance) P-C4' energy: -28.627 flat angles C4'-P-C4' energy: -22.337 flat angles P-C4'-P energy: -14.926 tors. eta vs tors. theta energy: -33.988 Dist. restrs. and SS energy: 6.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -483.732867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.732867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.495584 (E_RNA) where: Base-Base interactions energy: -371.639 where: short stacking energy: -134.571 Base-Backbone interact. energy: -0.802 local terms energy: -112.381316 where: bonds (distance) C4'-P energy: -16.820 bonds (distance) P-C4' energy: -16.155 flat angles C4'-P-C4' energy: -22.510 flat angles P-C4'-P energy: -18.487 tors. eta vs tors. theta energy: -38.409 Dist. restrs. and SS energy: 0.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.327 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -598.529461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.529461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.640522 (E_RNA) where: Base-Base interactions energy: -433.154 where: short stacking energy: -164.758 Base-Backbone interact. energy: -0.006 local terms energy: -165.480891 where: bonds (distance) C4'-P energy: -31.514 bonds (distance) P-C4' energy: -31.141 flat angles C4'-P-C4' energy: -34.570 flat angles P-C4'-P energy: -18.441 tors. eta vs tors. theta energy: -49.815 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -591.539873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.539873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.665173 (E_RNA) where: Base-Base interactions energy: -423.985 where: short stacking energy: -161.026 Base-Backbone interact. energy: -0.001 local terms energy: -167.728110 where: bonds (distance) C4'-P energy: -26.518 bonds (distance) P-C4' energy: -30.193 flat angles C4'-P-C4' energy: -34.660 flat angles P-C4'-P energy: -26.365 tors. eta vs tors. theta energy: -49.993 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.049 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -588.257373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.257373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.531186 (E_RNA) where: Base-Base interactions energy: -426.777 where: short stacking energy: -166.740 Base-Backbone interact. energy: -0.004 local terms energy: -164.043421 where: bonds (distance) C4'-P energy: -27.222 bonds (distance) P-C4' energy: -32.655 flat angles C4'-P-C4' energy: -29.982 flat angles P-C4'-P energy: -23.561 tors. eta vs tors. theta energy: -50.623 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.293 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -577.094680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.094680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.345177 (E_RNA) where: Base-Base interactions energy: -427.718 where: short stacking energy: -172.467 Base-Backbone interact. energy: -0.002 local terms energy: -149.625229 where: bonds (distance) C4'-P energy: -28.067 bonds (distance) P-C4' energy: -9.352 flat angles C4'-P-C4' energy: -34.825 flat angles P-C4'-P energy: -23.966 tors. eta vs tors. theta energy: -53.416 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: 5, replica: 10 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -572.098268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.098268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.551878 (E_RNA) where: Base-Base interactions energy: -418.060 where: short stacking energy: -161.591 Base-Backbone interact. energy: -0.001 local terms energy: -154.827624 where: bonds (distance) C4'-P energy: -25.862 bonds (distance) P-C4' energy: -22.870 flat angles C4'-P-C4' energy: -30.534 flat angles P-C4'-P energy: -23.781 tors. eta vs tors. theta energy: -51.780 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.337 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -552.635995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.635995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.088972 (E_RNA) where: Base-Base interactions energy: -407.789 where: short stacking energy: -153.438 Base-Backbone interact. energy: -0.008 local terms energy: -145.292371 where: bonds (distance) C4'-P energy: -27.480 bonds (distance) P-C4' energy: -23.714 flat angles C4'-P-C4' energy: -26.186 flat angles P-C4'-P energy: -20.842 tors. eta vs tors. theta energy: -47.070 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -557.002114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.002114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.453241 (E_RNA) where: Base-Base interactions energy: -409.561 where: short stacking energy: -154.771 Base-Backbone interact. energy: -0.300 local terms energy: -147.591953 where: bonds (distance) C4'-P energy: -19.298 bonds (distance) P-C4' energy: -29.519 flat angles C4'-P-C4' energy: -29.148 flat angles P-C4'-P energy: -22.242 tors. eta vs tors. theta energy: -47.384 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -545.016508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.016508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.404516 (E_RNA) where: Base-Base interactions energy: -402.103 where: short stacking energy: -152.731 Base-Backbone interact. energy: -0.003 local terms energy: -143.298756 where: bonds (distance) C4'-P energy: -24.504 bonds (distance) P-C4' energy: -22.492 flat angles C4'-P-C4' energy: -30.168 flat angles P-C4'-P energy: -17.537 tors. eta vs tors. theta energy: -48.598 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -506.949274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.949274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.894781 (E_RNA) where: Base-Base interactions energy: -364.310 where: short stacking energy: -132.529 Base-Backbone interact. energy: 0.647 local terms energy: -144.231895 where: bonds (distance) C4'-P energy: -26.951 bonds (distance) P-C4' energy: -28.355 flat angles C4'-P-C4' energy: -29.137 flat angles P-C4'-P energy: -19.246 tors. eta vs tors. theta energy: -40.542 Dist. restrs. and SS energy: 0.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -470.097400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.097400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.403830 (E_RNA) where: Base-Base interactions energy: -339.351 where: short stacking energy: -121.765 Base-Backbone interact. energy: 6.680 local terms energy: -139.733498 where: bonds (distance) C4'-P energy: -21.398 bonds (distance) P-C4' energy: -29.122 flat angles C4'-P-C4' energy: -29.581 flat angles P-C4'-P energy: -21.566 tors. eta vs tors. theta energy: -38.066 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: 1, replica: 1 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -599.465542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.465542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.733101 (E_RNA) where: Base-Base interactions energy: -434.261 where: short stacking energy: -167.402 Base-Backbone interact. energy: -0.007 local terms energy: -165.465149 where: bonds (distance) C4'-P energy: -21.699 bonds (distance) P-C4' energy: -31.665 flat angles C4'-P-C4' energy: -34.265 flat angles P-C4'-P energy: -25.461 tors. eta vs tors. theta energy: -52.376 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: 2, replica: 5 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -588.403886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.403886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.673119 (E_RNA) where: Base-Base interactions energy: -417.867 where: short stacking energy: -162.606 Base-Backbone interact. energy: -0.003 local terms energy: -170.803242 where: bonds (distance) C4'-P energy: -29.198 bonds (distance) P-C4' energy: -29.818 flat angles C4'-P-C4' energy: -33.361 flat angles P-C4'-P energy: -27.209 tors. eta vs tors. theta energy: -51.217 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: 3, replica: 2 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -590.402300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.402300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.630555 (E_RNA) where: Base-Base interactions energy: -427.955 where: short stacking energy: -167.960 Base-Backbone interact. energy: -0.001 local terms energy: -162.722709 where: bonds (distance) C4'-P energy: -29.650 bonds (distance) P-C4' energy: -27.228 flat angles C4'-P-C4' energy: -30.854 flat angles P-C4'-P energy: -26.163 tors. eta vs tors. theta energy: -48.828 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.048 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -578.841558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.841558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.201103 (E_RNA) where: Base-Base interactions energy: -419.885 where: short stacking energy: -158.683 Base-Backbone interact. energy: -0.001 local terms energy: -160.897447 where: bonds (distance) C4'-P energy: -24.996 bonds (distance) P-C4' energy: -34.126 flat angles C4'-P-C4' energy: -28.569 flat angles P-C4'-P energy: -23.002 tors. eta vs tors. theta energy: -50.204 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.582 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -570.242303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.242303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.590041 (E_RNA) where: Base-Base interactions energy: -417.475 where: short stacking energy: -153.738 Base-Backbone interact. energy: -0.002 local terms energy: -153.112429 where: bonds (distance) C4'-P energy: -24.985 bonds (distance) P-C4' energy: -29.377 flat angles C4'-P-C4' energy: -31.450 flat angles P-C4'-P energy: -18.170 tors. eta vs tors. theta energy: -49.130 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -560.161888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.161888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.480061 (E_RNA) where: Base-Base interactions energy: -396.251 where: short stacking energy: -143.327 Base-Backbone interact. energy: -0.014 local terms energy: -164.215535 where: bonds (distance) C4'-P energy: -29.576 bonds (distance) P-C4' energy: -30.739 flat angles C4'-P-C4' energy: -30.843 flat angles P-C4'-P energy: -24.292 tors. eta vs tors. theta energy: -48.765 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -567.022874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.022874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.401370 (E_RNA) where: Base-Base interactions energy: -414.286 where: short stacking energy: -152.705 Base-Backbone interact. energy: -0.003 local terms energy: -153.112555 where: bonds (distance) C4'-P energy: -23.340 bonds (distance) P-C4' energy: -31.567 flat angles C4'-P-C4' energy: -28.787 flat angles P-C4'-P energy: -19.995 tors. eta vs tors. theta energy: -49.424 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: 7 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -558.718504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.718504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.077679 (E_RNA) where: Base-Base interactions energy: -412.516 where: short stacking energy: -151.552 Base-Backbone interact. energy: -0.001 local terms energy: -146.560854 where: bonds (distance) C4'-P energy: -22.997 bonds (distance) P-C4' energy: -28.205 flat angles C4'-P-C4' energy: -26.764 flat angles P-C4'-P energy: -19.363 tors. eta vs tors. theta energy: -49.232 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -502.637006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.637006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.856387 (E_RNA) where: Base-Base interactions energy: -380.161 where: short stacking energy: -137.490 Base-Backbone interact. energy: 0.071 local terms energy: -123.192649 where: bonds (distance) C4'-P energy: -25.211 bonds (distance) P-C4' energy: -17.465 flat angles C4'-P-C4' energy: -25.454 flat angles P-C4'-P energy: -17.761 tors. eta vs tors. theta energy: -37.302 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.426 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -490.660468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.660468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.017645 (E_RNA) where: Base-Base interactions energy: -360.750 where: short stacking energy: -128.148 Base-Backbone interact. energy: -0.386 local terms energy: -130.881619 where: bonds (distance) C4'-P energy: -18.558 bonds (distance) P-C4' energy: -26.411 flat angles C4'-P-C4' energy: -29.313 flat angles P-C4'-P energy: -19.322 tors. eta vs tors. theta energy: -37.278 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: 1, replica: 1 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -598.299497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.299497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.428075 (E_RNA) where: Base-Base interactions energy: -435.299 where: short stacking energy: -169.471 Base-Backbone interact. energy: -0.005 local terms energy: -163.123850 where: bonds (distance) C4'-P energy: -24.487 bonds (distance) P-C4' energy: -30.637 flat angles C4'-P-C4' energy: -31.002 flat angles P-C4'-P energy: -24.877 tors. eta vs tors. theta energy: -52.121 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -587.636756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.636756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.899038 (E_RNA) where: Base-Base interactions energy: -426.544 where: short stacking energy: -163.356 Base-Backbone interact. energy: -0.003 local terms energy: -161.351933 where: bonds (distance) C4'-P energy: -23.714 bonds (distance) P-C4' energy: -29.260 flat angles C4'-P-C4' energy: -34.183 flat angles P-C4'-P energy: -24.393 tors. eta vs tors. theta energy: -49.803 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -587.580871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.580871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.819826 (E_RNA) where: Base-Base interactions energy: -422.260 where: short stacking energy: -159.389 Base-Backbone interact. energy: -0.000 local terms energy: -165.559517 where: bonds (distance) C4'-P energy: -25.739 bonds (distance) P-C4' energy: -28.675 flat angles C4'-P-C4' energy: -34.302 flat angles P-C4'-P energy: -25.978 tors. eta vs tors. theta energy: -50.866 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -578.872383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.872383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.236667 (E_RNA) where: Base-Base interactions energy: -425.385 where: short stacking energy: -162.527 Base-Backbone interact. energy: -0.001 local terms energy: -153.851388 where: bonds (distance) C4'-P energy: -26.639 bonds (distance) P-C4' energy: -18.629 flat angles C4'-P-C4' energy: -33.892 flat angles P-C4'-P energy: -25.992 tors. eta vs tors. theta energy: -48.699 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: 9 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -577.566956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.566956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.871038 (E_RNA) where: Base-Base interactions energy: -423.291 where: short stacking energy: -160.930 Base-Backbone interact. energy: -0.622 local terms energy: -153.958696 where: bonds (distance) C4'-P energy: -27.573 bonds (distance) P-C4' energy: -17.557 flat angles C4'-P-C4' energy: -35.184 flat angles P-C4'-P energy: -22.135 tors. eta vs tors. theta energy: -51.510 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -563.799618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.799618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.063274 (E_RNA) where: Base-Base interactions energy: -401.636 where: short stacking energy: -149.538 Base-Backbone interact. energy: -0.280 local terms energy: -162.147148 where: bonds (distance) C4'-P energy: -25.918 bonds (distance) P-C4' energy: -26.555 flat angles C4'-P-C4' energy: -31.263 flat angles P-C4'-P energy: -28.053 tors. eta vs tors. theta energy: -50.358 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: 7 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -560.700579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.700579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.588504 (E_RNA) where: Base-Base interactions energy: -402.886 where: short stacking energy: -159.028 Base-Backbone interact. energy: -0.032 local terms energy: -158.670722 where: bonds (distance) C4'-P energy: -26.741 bonds (distance) P-C4' energy: -32.662 flat angles C4'-P-C4' energy: -29.881 flat angles P-C4'-P energy: -18.998 tors. eta vs tors. theta energy: -50.389 Dist. restrs. and SS energy: 0.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -536.228399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.228399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.698344 (E_RNA) where: Base-Base interactions energy: -394.271 where: short stacking energy: -148.629 Base-Backbone interact. energy: -0.164 local terms energy: -142.263356 where: bonds (distance) C4'-P energy: -26.814 bonds (distance) P-C4' energy: -17.174 flat angles C4'-P-C4' energy: -28.224 flat angles P-C4'-P energy: -26.061 tors. eta vs tors. theta energy: -43.991 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -489.287128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.287128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.698740 (E_RNA) where: Base-Base interactions energy: -373.750 where: short stacking energy: -130.177 Base-Backbone interact. energy: 0.133 local terms energy: -116.081716 where: bonds (distance) C4'-P energy: -10.781 bonds (distance) P-C4' energy: -24.354 flat angles C4'-P-C4' energy: -23.954 flat angles P-C4'-P energy: -20.033 tors. eta vs tors. theta energy: -36.960 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -492.612322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.612322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.438903 (E_RNA) where: Base-Base interactions energy: -372.073 where: short stacking energy: -132.853 Base-Backbone interact. energy: 0.571 local terms energy: -123.081835 where: bonds (distance) C4'-P energy: -28.326 bonds (distance) P-C4' energy: -17.470 flat angles C4'-P-C4' energy: -20.000 flat angles P-C4'-P energy: -19.307 tors. eta vs tors. theta energy: -37.979 Dist. restrs. and SS energy: 0.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.144 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -599.596457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.596457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.857475 (E_RNA) where: Base-Base interactions energy: -431.913 where: short stacking energy: -165.167 Base-Backbone interact. energy: -0.001 local terms energy: -167.943425 where: bonds (distance) C4'-P energy: -23.200 bonds (distance) P-C4' energy: -33.730 flat angles C4'-P-C4' energy: -33.221 flat angles P-C4'-P energy: -26.496 tors. eta vs tors. theta energy: -51.296 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -588.969828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.969828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.100400 (E_RNA) where: Base-Base interactions energy: -424.047 where: short stacking energy: -161.718 Base-Backbone interact. energy: -0.001 local terms energy: -165.514590 where: bonds (distance) C4'-P energy: -26.613 bonds (distance) P-C4' energy: -30.407 flat angles C4'-P-C4' energy: -33.272 flat angles P-C4'-P energy: -25.209 tors. eta vs tors. theta energy: -50.013 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.462 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -580.158910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.158910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.439945 (E_RNA) where: Base-Base interactions energy: -424.583 where: short stacking energy: -161.518 Base-Backbone interact. energy: -0.008 local terms energy: -156.144955 where: bonds (distance) C4'-P energy: -21.652 bonds (distance) P-C4' energy: -30.311 flat angles C4'-P-C4' energy: -30.567 flat angles P-C4'-P energy: -23.159 tors. eta vs tors. theta energy: -50.457 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.296 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -585.583746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.583746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.017197 (E_RNA) where: Base-Base interactions energy: -425.414 where: short stacking energy: -165.436 Base-Backbone interact. energy: -0.242 local terms energy: -160.361630 where: bonds (distance) C4'-P energy: -25.433 bonds (distance) P-C4' energy: -25.996 flat angles C4'-P-C4' energy: -33.565 flat angles P-C4'-P energy: -25.119 tors. eta vs tors. theta energy: -50.248 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -579.569658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.569658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.950595 (E_RNA) where: Base-Base interactions energy: -420.842 where: short stacking energy: -157.849 Base-Backbone interact. energy: -0.001 local terms energy: -159.106704 where: bonds (distance) C4'-P energy: -23.718 bonds (distance) P-C4' energy: -29.664 flat angles C4'-P-C4' energy: -34.785 flat angles P-C4'-P energy: -21.839 tors. eta vs tors. theta energy: -49.101 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -560.725440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.725440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.191075 (E_RNA) where: Base-Base interactions energy: -414.656 where: short stacking energy: -160.695 Base-Backbone interact. energy: -0.006 local terms energy: -146.529110 where: bonds (distance) C4'-P energy: -23.901 bonds (distance) P-C4' energy: -24.959 flat angles C4'-P-C4' energy: -27.689 flat angles P-C4'-P energy: -18.709 tors. eta vs tors. theta energy: -51.272 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -568.800269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.800269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.363039 (E_RNA) where: Base-Base interactions energy: -406.656 where: short stacking energy: -150.933 Base-Backbone interact. energy: -0.002 local terms energy: -162.705150 where: bonds (distance) C4'-P energy: -27.800 bonds (distance) P-C4' energy: -31.024 flat angles C4'-P-C4' energy: -31.948 flat angles P-C4'-P energy: -23.523 tors. eta vs tors. theta energy: -48.409 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -548.777765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.777765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.207189 (E_RNA) where: Base-Base interactions energy: -410.493 where: short stacking energy: -155.365 Base-Backbone interact. energy: -0.003 local terms energy: -138.711483 where: bonds (distance) C4'-P energy: -25.527 bonds (distance) P-C4' energy: -10.580 flat angles C4'-P-C4' energy: -32.137 flat angles P-C4'-P energy: -24.343 tors. eta vs tors. theta energy: -46.124 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -483.124621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.124621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.251422 (E_RNA) where: Base-Base interactions energy: -349.608 where: short stacking energy: -134.813 Base-Backbone interact. energy: 0.390 local terms energy: -136.033883 where: bonds (distance) C4'-P energy: -24.287 bonds (distance) P-C4' energy: -24.453 flat angles C4'-P-C4' energy: -30.580 flat angles P-C4'-P energy: -16.863 tors. eta vs tors. theta energy: -39.850 Dist. restrs. and SS energy: 2.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -491.686313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.686313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.758951 (E_RNA) where: Base-Base interactions energy: -367.354 where: short stacking energy: -143.821 Base-Backbone interact. energy: 1.594 local terms energy: -127.777495 where: bonds (distance) C4'-P energy: -24.496 bonds (distance) P-C4' energy: -19.828 flat angles C4'-P-C4' energy: -24.898 flat angles P-C4'-P energy: -19.473 tors. eta vs tors. theta energy: -39.083 Dist. restrs. and SS energy: 1.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.779 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -595.626898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.626898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.074583 (E_RNA) where: Base-Base interactions energy: -430.371 where: short stacking energy: -163.800 Base-Backbone interact. energy: -0.000 local terms energy: -165.703073 where: bonds (distance) C4'-P energy: -27.683 bonds (distance) P-C4' energy: -27.654 flat angles C4'-P-C4' energy: -34.147 flat angles P-C4'-P energy: -24.691 tors. eta vs tors. theta energy: -51.528 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -588.835652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.835652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.093775 (E_RNA) where: Base-Base interactions energy: -419.835 where: short stacking energy: -156.619 Base-Backbone interact. energy: -0.010 local terms energy: -169.528224 where: bonds (distance) C4'-P energy: -28.378 bonds (distance) P-C4' energy: -34.676 flat angles C4'-P-C4' energy: -34.708 flat angles P-C4'-P energy: -20.555 tors. eta vs tors. theta energy: -51.211 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.279 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -592.453231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.453231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.661625 (E_RNA) where: Base-Base interactions energy: -428.832 where: short stacking energy: -167.346 Base-Backbone interact. energy: -0.002 local terms energy: -163.827814 where: bonds (distance) C4'-P energy: -32.060 bonds (distance) P-C4' energy: -26.221 flat angles C4'-P-C4' energy: -31.331 flat angles P-C4'-P energy: -23.614 tors. eta vs tors. theta energy: -50.602 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -569.304631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.304631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.702804 (E_RNA) where: Base-Base interactions energy: -413.478 where: short stacking energy: -154.157 Base-Backbone interact. energy: -0.007 local terms energy: -156.217740 where: bonds (distance) C4'-P energy: -25.832 bonds (distance) P-C4' energy: -28.588 flat angles C4'-P-C4' energy: -30.792 flat angles P-C4'-P energy: -23.110 tors. eta vs tors. theta energy: -47.895 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: 5, replica: 2 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -573.980888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.980888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.203619 (E_RNA) where: Base-Base interactions energy: -424.251 where: short stacking energy: -160.140 Base-Backbone interact. energy: -0.001 local terms energy: -149.952261 where: bonds (distance) C4'-P energy: -21.413 bonds (distance) P-C4' energy: -24.611 flat angles C4'-P-C4' energy: -31.017 flat angles P-C4'-P energy: -25.037 tors. eta vs tors. theta energy: -47.874 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -555.276238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.276238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.404069 (E_RNA) where: Base-Base interactions energy: -411.806 where: short stacking energy: -153.454 Base-Backbone interact. energy: -0.001 local terms energy: -143.596596 where: bonds (distance) C4'-P energy: -23.022 bonds (distance) P-C4' energy: -21.102 flat angles C4'-P-C4' energy: -30.623 flat angles P-C4'-P energy: -22.385 tors. eta vs tors. theta energy: -46.465 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -549.345923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.345923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.602623 (E_RNA) where: Base-Base interactions energy: -409.635 where: short stacking energy: -153.073 Base-Backbone interact. energy: -0.293 local terms energy: -139.674810 where: bonds (distance) C4'-P energy: -26.011 bonds (distance) P-C4' energy: -26.258 flat angles C4'-P-C4' energy: -27.771 flat angles P-C4'-P energy: -14.791 tors. eta vs tors. theta energy: -44.844 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -550.614558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.614558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.907949 (E_RNA) where: Base-Base interactions energy: -397.098 where: short stacking energy: -151.190 Base-Backbone interact. energy: -0.280 local terms energy: -154.028598 where: bonds (distance) C4'-P energy: -19.047 bonds (distance) P-C4' energy: -33.286 flat angles C4'-P-C4' energy: -29.240 flat angles P-C4'-P energy: -23.417 tors. eta vs tors. theta energy: -49.038 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.499 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -488.241841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.241841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.856763 (E_RNA) where: Base-Base interactions energy: -350.866 where: short stacking energy: -123.238 Base-Backbone interact. energy: -0.772 local terms energy: -138.218282 where: bonds (distance) C4'-P energy: -26.325 bonds (distance) P-C4' energy: -28.950 flat angles C4'-P-C4' energy: -21.485 flat angles P-C4'-P energy: -24.759 tors. eta vs tors. theta energy: -36.699 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: 10, replica: 3 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -477.685308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.685308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.394623 (E_RNA) where: Base-Base interactions energy: -341.867 where: short stacking energy: -131.992 Base-Backbone interact. energy: 0.908 local terms energy: -140.436139 where: bonds (distance) C4'-P energy: -26.985 bonds (distance) P-C4' energy: -27.400 flat angles C4'-P-C4' energy: -31.374 flat angles P-C4'-P energy: -17.218 tors. eta vs tors. theta energy: -37.459 Dist. restrs. and SS energy: 3.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -595.220203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.220203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.341679 (E_RNA) where: Base-Base interactions energy: -433.056 where: short stacking energy: -168.812 Base-Backbone interact. energy: -0.003 local terms energy: -162.282767 where: bonds (distance) C4'-P energy: -25.921 bonds (distance) P-C4' energy: -29.405 flat angles C4'-P-C4' energy: -32.748 flat angles P-C4'-P energy: -24.145 tors. eta vs tors. theta energy: -50.064 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -588.140253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.140253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.340339 (E_RNA) where: Base-Base interactions energy: -429.092 where: short stacking energy: -164.850 Base-Backbone interact. energy: -0.008 local terms energy: -159.240032 where: bonds (distance) C4'-P energy: -26.627 bonds (distance) P-C4' energy: -24.833 flat angles C4'-P-C4' energy: -33.285 flat angles P-C4'-P energy: -23.583 tors. eta vs tors. theta energy: -50.913 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -586.694415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.694415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.246668 (E_RNA) where: Base-Base interactions energy: -428.478 where: short stacking energy: -164.626 Base-Backbone interact. energy: -0.001 local terms energy: -158.856299 where: bonds (distance) C4'-P energy: -26.860 bonds (distance) P-C4' energy: -28.215 flat angles C4'-P-C4' energy: -30.938 flat angles P-C4'-P energy: -20.828 tors. eta vs tors. theta energy: -52.015 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.088 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -573.307189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.307189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.454810 (E_RNA) where: Base-Base interactions energy: -421.487 where: short stacking energy: -160.237 Base-Backbone interact. energy: -0.413 local terms energy: -152.018297 where: bonds (distance) C4'-P energy: -24.060 bonds (distance) P-C4' energy: -29.449 flat angles C4'-P-C4' energy: -29.628 flat angles P-C4'-P energy: -19.245 tors. eta vs tors. theta energy: -49.636 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.463 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -574.681639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.681639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.777104 (E_RNA) where: Base-Base interactions energy: -423.952 where: short stacking energy: -159.751 Base-Backbone interact. energy: -0.001 local terms energy: -151.631597 where: bonds (distance) C4'-P energy: -19.505 bonds (distance) P-C4' energy: -30.374 flat angles C4'-P-C4' energy: -32.671 flat angles P-C4'-P energy: -20.585 tors. eta vs tors. theta energy: -48.496 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.807 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -558.261649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.261649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.680779 (E_RNA) where: Base-Base interactions energy: -419.282 where: short stacking energy: -156.209 Base-Backbone interact. energy: -0.023 local terms energy: -139.375193 where: bonds (distance) C4'-P energy: -25.468 bonds (distance) P-C4' energy: -16.926 flat angles C4'-P-C4' energy: -33.631 flat angles P-C4'-P energy: -19.607 tors. eta vs tors. theta energy: -43.743 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -555.620621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.620621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.787929 (E_RNA) where: Base-Base interactions energy: -420.361 where: short stacking energy: -160.745 Base-Backbone interact. energy: -0.001 local terms energy: -135.426329 where: bonds (distance) C4'-P energy: -21.792 bonds (distance) P-C4' energy: -20.865 flat angles C4'-P-C4' energy: -29.415 flat angles P-C4'-P energy: -15.392 tors. eta vs tors. theta energy: -47.962 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: 10 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -545.029899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.029899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.198529 (E_RNA) where: Base-Base interactions energy: -400.487 where: short stacking energy: -148.260 Base-Backbone interact. energy: -0.001 local terms energy: -145.893830 where: bonds (distance) C4'-P energy: -18.306 bonds (distance) P-C4' energy: -29.154 flat angles C4'-P-C4' energy: -28.946 flat angles P-C4'-P energy: -20.857 tors. eta vs tors. theta energy: -48.630 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.183 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -494.049441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.049441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.950809 (E_RNA) where: Base-Base interactions energy: -364.384 where: short stacking energy: -128.819 Base-Backbone interact. energy: -0.154 local terms energy: -130.412550 where: bonds (distance) C4'-P energy: -18.306 bonds (distance) P-C4' energy: -26.637 flat angles C4'-P-C4' energy: -28.951 flat angles P-C4'-P energy: -20.292 tors. eta vs tors. theta energy: -36.228 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: 3 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -473.482021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.482021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.443878 (E_RNA) where: Base-Base interactions energy: -361.554 where: short stacking energy: -130.841 Base-Backbone interact. energy: -1.017 local terms energy: -112.872775 where: bonds (distance) C4'-P energy: -20.814 bonds (distance) P-C4' energy: -16.767 flat angles C4'-P-C4' energy: -23.046 flat angles P-C4'-P energy: -14.231 tors. eta vs tors. theta energy: -38.015 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: 1, replica: 9 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -599.891033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.891033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.069254 (E_RNA) where: Base-Base interactions energy: -429.431 where: short stacking energy: -162.868 Base-Backbone interact. energy: -0.001 local terms energy: -171.139994 where: bonds (distance) C4'-P energy: -26.007 bonds (distance) P-C4' energy: -32.712 flat angles C4'-P-C4' energy: -33.198 flat angles P-C4'-P energy: -30.258 tors. eta vs tors. theta energy: -48.965 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.503 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -590.572522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.572522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.781191 (E_RNA) where: Base-Base interactions energy: -428.822 where: short stacking energy: -164.063 Base-Backbone interact. energy: -0.002 local terms energy: -161.956849 where: bonds (distance) C4'-P energy: -29.434 bonds (distance) P-C4' energy: -25.610 flat angles C4'-P-C4' energy: -33.292 flat angles P-C4'-P energy: -22.318 tors. eta vs tors. theta energy: -51.303 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -594.402441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.402441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.638979 (E_RNA) where: Base-Base interactions energy: -432.477 where: short stacking energy: -166.102 Base-Backbone interact. energy: -0.081 local terms energy: -162.081624 where: bonds (distance) C4'-P energy: -27.323 bonds (distance) P-C4' energy: -24.874 flat angles C4'-P-C4' energy: -32.755 flat angles P-C4'-P energy: -26.393 tors. eta vs tors. theta energy: -50.736 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -570.796391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.796391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.868687 (E_RNA) where: Base-Base interactions energy: -426.183 where: short stacking energy: -161.758 Base-Backbone interact. energy: -0.577 local terms energy: -144.108426 where: bonds (distance) C4'-P energy: -19.247 bonds (distance) P-C4' energy: -22.792 flat angles C4'-P-C4' energy: -30.996 flat angles P-C4'-P energy: -19.544 tors. eta vs tors. theta energy: -51.528 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -573.219801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.219801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.748246 (E_RNA) where: Base-Base interactions energy: -411.801 where: short stacking energy: -157.854 Base-Backbone interact. energy: -0.003 local terms energy: -161.944489 where: bonds (distance) C4'-P energy: -25.828 bonds (distance) P-C4' energy: -28.336 flat angles C4'-P-C4' energy: -30.892 flat angles P-C4'-P energy: -24.950 tors. eta vs tors. theta energy: -51.938 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -559.773416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.773416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.069750 (E_RNA) where: Base-Base interactions energy: -419.814 where: short stacking energy: -161.246 Base-Backbone interact. energy: -0.006 local terms energy: -140.250043 where: bonds (distance) C4'-P energy: -24.285 bonds (distance) P-C4' energy: -21.579 flat angles C4'-P-C4' energy: -25.243 flat angles P-C4'-P energy: -23.207 tors. eta vs tors. theta energy: -45.935 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -547.852619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.852619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.336816 (E_RNA) where: Base-Base interactions energy: -403.129 where: short stacking energy: -157.017 Base-Backbone interact. energy: -0.002 local terms energy: -145.205727 where: bonds (distance) C4'-P energy: -26.992 bonds (distance) P-C4' energy: -24.859 flat angles C4'-P-C4' energy: -25.232 flat angles P-C4'-P energy: -20.276 tors. eta vs tors. theta energy: -47.846 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -551.240787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.240787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.613216 (E_RNA) where: Base-Base interactions energy: -417.361 where: short stacking energy: -159.087 Base-Backbone interact. energy: -0.003 local terms energy: -134.249104 where: bonds (distance) C4'-P energy: -20.658 bonds (distance) P-C4' energy: -25.934 flat angles C4'-P-C4' energy: -26.420 flat angles P-C4'-P energy: -11.513 tors. eta vs tors. theta energy: -49.724 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -461.356180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.356180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.252834 (E_RNA) where: Base-Base interactions energy: -339.954 where: short stacking energy: -129.049 Base-Backbone interact. energy: -0.425 local terms energy: -129.837889 where: bonds (distance) C4'-P energy: -27.120 bonds (distance) P-C4' energy: -28.438 flat angles C4'-P-C4' energy: -27.575 flat angles P-C4'-P energy: -13.496 tors. eta vs tors. theta energy: -33.210 Dist. restrs. and SS energy: 4.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.964 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -474.458050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.458050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.565474 (E_RNA) where: Base-Base interactions energy: -365.499 where: short stacking energy: -139.090 Base-Backbone interact. energy: -0.436 local terms energy: -110.630200 where: bonds (distance) C4'-P energy: -16.378 bonds (distance) P-C4' energy: -17.919 flat angles C4'-P-C4' energy: -27.687 flat angles P-C4'-P energy: -11.460 tors. eta vs tors. theta energy: -37.187 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: 1, replica: 9 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -600.435434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.435434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.524819 (E_RNA) where: Base-Base interactions energy: -435.661 where: short stacking energy: -165.450 Base-Backbone interact. energy: -0.003 local terms energy: -166.221346 where: bonds (distance) C4'-P energy: -28.469 bonds (distance) P-C4' energy: -24.729 flat angles C4'-P-C4' energy: -35.650 flat angles P-C4'-P energy: -26.470 tors. eta vs tors. theta energy: -50.904 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.361 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -592.458342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.458342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.541039 (E_RNA) where: Base-Base interactions energy: -434.305 where: short stacking energy: -166.125 Base-Backbone interact. energy: -0.044 local terms energy: -158.191963 where: bonds (distance) C4'-P energy: -23.047 bonds (distance) P-C4' energy: -26.543 flat angles C4'-P-C4' energy: -32.957 flat angles P-C4'-P energy: -27.055 tors. eta vs tors. theta energy: -48.591 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -594.989615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.989615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.271677 (E_RNA) where: Base-Base interactions energy: -428.140 where: short stacking energy: -166.759 Base-Backbone interact. energy: -0.003 local terms energy: -167.128722 where: bonds (distance) C4'-P energy: -26.944 bonds (distance) P-C4' energy: -29.296 flat angles C4'-P-C4' energy: -35.515 flat angles P-C4'-P energy: -23.962 tors. eta vs tors. theta energy: -51.412 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: 4, replica: 5 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -573.174921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.174921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.405182 (E_RNA) where: Base-Base interactions energy: -410.424 where: short stacking energy: -150.232 Base-Backbone interact. energy: -0.009 local terms energy: -162.971941 where: bonds (distance) C4'-P energy: -26.437 bonds (distance) P-C4' energy: -28.842 flat angles C4'-P-C4' energy: -31.511 flat angles P-C4'-P energy: -25.340 tors. eta vs tors. theta energy: -50.842 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -570.573863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.573863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.861350 (E_RNA) where: Base-Base interactions energy: -418.721 where: short stacking energy: -155.912 Base-Backbone interact. energy: -0.002 local terms energy: -152.137760 where: bonds (distance) C4'-P energy: -24.566 bonds (distance) P-C4' energy: -24.178 flat angles C4'-P-C4' energy: -31.542 flat angles P-C4'-P energy: -22.733 tors. eta vs tors. theta energy: -49.118 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -556.285126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.285126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.640140 (E_RNA) where: Base-Base interactions energy: -414.735 where: short stacking energy: -154.832 Base-Backbone interact. energy: -0.014 local terms energy: -142.702417 where: bonds (distance) C4'-P energy: -23.717 bonds (distance) P-C4' energy: -21.137 flat angles C4'-P-C4' energy: -27.839 flat angles P-C4'-P energy: -22.792 tors. eta vs tors. theta energy: -47.217 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.811 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -561.898593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.898593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.947764 (E_RNA) where: Base-Base interactions energy: -416.256 where: short stacking energy: -154.113 Base-Backbone interact. energy: -0.019 local terms energy: -145.672820 where: bonds (distance) C4'-P energy: -18.765 bonds (distance) P-C4' energy: -27.433 flat angles C4'-P-C4' energy: -29.184 flat angles P-C4'-P energy: -23.312 tors. eta vs tors. theta energy: -46.978 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -540.516864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.516864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.760826 (E_RNA) where: Base-Base interactions energy: -409.082 where: short stacking energy: -151.135 Base-Backbone interact. energy: -0.001 local terms energy: -131.677703 where: bonds (distance) C4'-P energy: -16.430 bonds (distance) P-C4' energy: -19.521 flat angles C4'-P-C4' energy: -25.365 flat angles P-C4'-P energy: -23.531 tors. eta vs tors. theta energy: -46.829 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -492.448659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.448659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.137967 (E_RNA) where: Base-Base interactions energy: -363.808 where: short stacking energy: -130.095 Base-Backbone interact. energy: -0.919 local terms energy: -128.411116 where: bonds (distance) C4'-P energy: -18.308 bonds (distance) P-C4' energy: -32.181 flat angles C4'-P-C4' energy: -23.169 flat angles P-C4'-P energy: -18.712 tors. eta vs tors. theta energy: -36.040 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -432.242728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.242728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.318693 (E_RNA) where: Base-Base interactions energy: -319.234 where: short stacking energy: -121.208 Base-Backbone interact. energy: -1.462 local terms energy: -116.622542 where: bonds (distance) C4'-P energy: -9.130 bonds (distance) P-C4' energy: -21.993 flat angles C4'-P-C4' energy: -25.583 flat angles P-C4'-P energy: -20.599 tors. eta vs tors. theta energy: -39.318 Dist. restrs. and SS energy: 5.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -593.361632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.361632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.675645 (E_RNA) where: Base-Base interactions energy: -433.205 where: short stacking energy: -169.869 Base-Backbone interact. energy: -0.000 local terms energy: -160.470275 where: bonds (distance) C4'-P energy: -22.110 bonds (distance) P-C4' energy: -30.407 flat angles C4'-P-C4' energy: -33.661 flat angles P-C4'-P energy: -25.800 tors. eta vs tors. theta energy: -48.492 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -589.217186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.217186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.338371 (E_RNA) where: Base-Base interactions energy: -429.439 where: short stacking energy: -161.363 Base-Backbone interact. energy: -0.001 local terms energy: -160.056008 where: bonds (distance) C4'-P energy: -25.934 bonds (distance) P-C4' energy: -30.596 flat angles C4'-P-C4' energy: -31.284 flat angles P-C4'-P energy: -25.323 tors. eta vs tors. theta energy: -46.919 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.158 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -591.670371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.670371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.813378 (E_RNA) where: Base-Base interactions energy: -423.378 where: short stacking energy: -157.102 Base-Backbone interact. energy: -0.001 local terms energy: -168.434140 where: bonds (distance) C4'-P energy: -27.519 bonds (distance) P-C4' energy: -30.443 flat angles C4'-P-C4' energy: -33.774 flat angles P-C4'-P energy: -25.511 tors. eta vs tors. theta energy: -51.187 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -576.212814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.212814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.349160 (E_RNA) where: Base-Base interactions energy: -421.933 where: short stacking energy: -155.509 Base-Backbone interact. energy: -0.003 local terms energy: -154.413212 where: bonds (distance) C4'-P energy: -21.097 bonds (distance) P-C4' energy: -30.524 flat angles C4'-P-C4' energy: -32.023 flat angles P-C4'-P energy: -23.531 tors. eta vs tors. theta energy: -47.239 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -581.605761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.605761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.775554 (E_RNA) where: Base-Base interactions energy: -417.991 where: short stacking energy: -160.320 Base-Backbone interact. energy: -0.000 local terms energy: -163.924383 where: bonds (distance) C4'-P energy: -25.220 bonds (distance) P-C4' energy: -28.459 flat angles C4'-P-C4' energy: -34.619 flat angles P-C4'-P energy: -24.074 tors. eta vs tors. theta energy: -51.552 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.140 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -561.618250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.618250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.043863 (E_RNA) where: Base-Base interactions energy: -410.524 where: short stacking energy: -157.296 Base-Backbone interact. energy: -0.010 local terms energy: -151.510715 where: bonds (distance) C4'-P energy: -19.504 bonds (distance) P-C4' energy: -26.762 flat angles C4'-P-C4' energy: -30.073 flat angles P-C4'-P energy: -28.539 tors. eta vs tors. theta energy: -46.633 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -546.542119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.542119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.069943 (E_RNA) where: Base-Base interactions energy: -405.373 where: short stacking energy: -151.842 Base-Backbone interact. energy: -0.001 local terms energy: -141.696358 where: bonds (distance) C4'-P energy: -21.003 bonds (distance) P-C4' energy: -25.144 flat angles C4'-P-C4' energy: -28.588 flat angles P-C4'-P energy: -21.520 tors. eta vs tors. theta energy: -45.441 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -543.977020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.977020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.668676 (E_RNA) where: Base-Base interactions energy: -396.215 where: short stacking energy: -152.170 Base-Backbone interact. energy: 0.398 local terms energy: -148.851562 where: bonds (distance) C4'-P energy: -27.796 bonds (distance) P-C4' energy: -21.697 flat angles C4'-P-C4' energy: -31.563 flat angles P-C4'-P energy: -16.755 tors. eta vs tors. theta energy: -51.040 Dist. restrs. and SS energy: 0.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -489.224448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.224448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.250690 (E_RNA) where: Base-Base interactions energy: -375.069 where: short stacking energy: -131.461 Base-Backbone interact. energy: 3.486 local terms energy: -118.667900 where: bonds (distance) C4'-P energy: -16.564 bonds (distance) P-C4' energy: -28.096 flat angles C4'-P-C4' energy: -25.587 flat angles P-C4'-P energy: -16.475 tors. eta vs tors. theta energy: -31.946 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: 6 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -449.424040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.424040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.167210 (E_RNA) where: Base-Base interactions energy: -326.484 where: short stacking energy: -121.164 Base-Backbone interact. energy: 4.343 local terms energy: -130.026771 where: bonds (distance) C4'-P energy: -20.783 bonds (distance) P-C4' energy: -26.614 flat angles C4'-P-C4' energy: -22.133 flat angles P-C4'-P energy: -22.581 tors. eta vs tors. theta energy: -37.916 Dist. restrs. and SS energy: 2.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -610.865502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.865502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.266872 (E_RNA) where: Base-Base interactions energy: -439.141 where: short stacking energy: -166.223 Base-Backbone interact. energy: -0.001 local terms energy: -172.125286 where: bonds (distance) C4'-P energy: -24.797 bonds (distance) P-C4' energy: -34.536 flat angles C4'-P-C4' energy: -35.147 flat angles P-C4'-P energy: -27.498 tors. eta vs tors. theta energy: -50.147 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -600.000151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.000151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.282662 (E_RNA) where: Base-Base interactions energy: -437.610 where: short stacking energy: -171.136 Base-Backbone interact. energy: -0.159 local terms energy: -162.513840 where: bonds (distance) C4'-P energy: -22.254 bonds (distance) P-C4' energy: -28.651 flat angles C4'-P-C4' energy: -30.059 flat angles P-C4'-P energy: -29.581 tors. eta vs tors. theta energy: -51.970 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: 3, replica: 9 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -588.476309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.476309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.671056 (E_RNA) where: Base-Base interactions energy: -425.709 where: short stacking energy: -159.039 Base-Backbone interact. energy: -0.002 local terms energy: -162.959851 where: bonds (distance) C4'-P energy: -28.067 bonds (distance) P-C4' energy: -27.529 flat angles C4'-P-C4' energy: -32.310 flat angles P-C4'-P energy: -23.972 tors. eta vs tors. theta energy: -51.082 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -576.458218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.458218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.719382 (E_RNA) where: Base-Base interactions energy: -419.316 where: short stacking energy: -156.347 Base-Backbone interact. energy: -0.001 local terms energy: -157.408030 where: bonds (distance) C4'-P energy: -21.564 bonds (distance) P-C4' energy: -31.020 flat angles C4'-P-C4' energy: -31.079 flat angles P-C4'-P energy: -23.349 tors. eta vs tors. theta energy: -50.396 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.006 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -575.862142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.862142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.194720 (E_RNA) where: Base-Base interactions energy: -418.935 where: short stacking energy: -161.075 Base-Backbone interact. energy: -0.216 local terms energy: -157.360782 where: bonds (distance) C4'-P energy: -24.837 bonds (distance) P-C4' energy: -28.012 flat angles C4'-P-C4' energy: -29.457 flat angles P-C4'-P energy: -26.059 tors. eta vs tors. theta energy: -48.996 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.317 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -558.768423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.768423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.221944 (E_RNA) where: Base-Base interactions energy: -409.225 where: short stacking energy: -146.746 Base-Backbone interact. energy: -0.001 local terms energy: -149.995707 where: bonds (distance) C4'-P energy: -19.897 bonds (distance) P-C4' energy: -29.850 flat angles C4'-P-C4' energy: -27.503 flat angles P-C4'-P energy: -25.131 tors. eta vs tors. theta energy: -47.615 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: 7 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -544.646390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.646390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.154044 (E_RNA) where: Base-Base interactions energy: -399.349 where: short stacking energy: -152.042 Base-Backbone interact. energy: -0.004 local terms energy: -145.801749 where: bonds (distance) C4'-P energy: -23.001 bonds (distance) P-C4' energy: -26.774 flat angles C4'-P-C4' energy: -29.930 flat angles P-C4'-P energy: -17.469 tors. eta vs tors. theta energy: -48.627 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -559.890649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.890649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.247628 (E_RNA) where: Base-Base interactions energy: -407.782 where: short stacking energy: -150.717 Base-Backbone interact. energy: -0.003 local terms energy: -152.463198 where: bonds (distance) C4'-P energy: -22.811 bonds (distance) P-C4' energy: -24.839 flat angles C4'-P-C4' energy: -30.764 flat angles P-C4'-P energy: -23.254 tors. eta vs tors. theta energy: -50.796 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -489.500934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.500934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.278668 (E_RNA) where: Base-Base interactions energy: -369.717 where: short stacking energy: -136.603 Base-Backbone interact. energy: -0.764 local terms energy: -122.797044 where: bonds (distance) C4'-P energy: -22.685 bonds (distance) P-C4' energy: -25.646 flat angles C4'-P-C4' energy: -26.003 flat angles P-C4'-P energy: -11.310 tors. eta vs tors. theta energy: -37.153 Dist. restrs. and SS energy: 3.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -457.285182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.285182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.152255 (E_RNA) where: Base-Base interactions energy: -335.596 where: short stacking energy: -126.141 Base-Backbone interact. energy: 0.285 local terms energy: -123.840973 where: bonds (distance) C4'-P energy: -25.508 bonds (distance) P-C4' energy: -20.139 flat angles C4'-P-C4' energy: -22.431 flat angles P-C4'-P energy: -16.127 tors. eta vs tors. theta energy: -39.636 Dist. restrs. and SS energy: 1.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -595.580359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.580359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.871592 (E_RNA) where: Base-Base interactions energy: -429.194 where: short stacking energy: -163.720 Base-Backbone interact. energy: 0.072 local terms energy: -166.750297 where: bonds (distance) C4'-P energy: -32.313 bonds (distance) P-C4' energy: -28.590 flat angles C4'-P-C4' energy: -31.900 flat angles P-C4'-P energy: -25.642 tors. eta vs tors. theta energy: -48.306 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -599.906074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.906074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.989689 (E_RNA) where: Base-Base interactions energy: -433.329 where: short stacking energy: -164.398 Base-Backbone interact. energy: -0.000 local terms energy: -166.660707 where: bonds (distance) C4'-P energy: -23.639 bonds (distance) P-C4' energy: -29.140 flat angles C4'-P-C4' energy: -36.901 flat angles P-C4'-P energy: -26.670 tors. eta vs tors. theta energy: -50.311 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -582.623951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.623951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.352455 (E_RNA) where: Base-Base interactions energy: -426.980 where: short stacking energy: -163.824 Base-Backbone interact. energy: 0.587 local terms energy: -157.574135 where: bonds (distance) C4'-P energy: -21.650 bonds (distance) P-C4' energy: -31.900 flat angles C4'-P-C4' energy: -31.990 flat angles P-C4'-P energy: -20.165 tors. eta vs tors. theta energy: -51.869 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.614 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -578.422878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.422878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.481251 (E_RNA) where: Base-Base interactions energy: -427.297 where: short stacking energy: -162.256 Base-Backbone interact. energy: -0.024 local terms energy: -151.159669 where: bonds (distance) C4'-P energy: -22.334 bonds (distance) P-C4' energy: -28.789 flat angles C4'-P-C4' energy: -27.852 flat angles P-C4'-P energy: -23.580 tors. eta vs tors. theta energy: -48.606 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -554.947675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.947675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.229039 (E_RNA) where: Base-Base interactions energy: -413.548 where: short stacking energy: -158.795 Base-Backbone interact. energy: 0.247 local terms energy: -141.927984 where: bonds (distance) C4'-P energy: -22.677 bonds (distance) P-C4' energy: -24.772 flat angles C4'-P-C4' energy: -25.785 flat angles P-C4'-P energy: -20.356 tors. eta vs tors. theta energy: -48.338 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -566.750770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.750770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.184968 (E_RNA) where: Base-Base interactions energy: -415.681 where: short stacking energy: -157.055 Base-Backbone interact. energy: -0.125 local terms energy: -151.378874 where: bonds (distance) C4'-P energy: -25.547 bonds (distance) P-C4' energy: -29.312 flat angles C4'-P-C4' energy: -29.046 flat angles P-C4'-P energy: -17.199 tors. eta vs tors. theta energy: -50.274 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: 7, replica: 4 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -563.367165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.367165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.920673 (E_RNA) where: Base-Base interactions energy: -411.313 where: short stacking energy: -160.414 Base-Backbone interact. energy: -0.007 local terms energy: -152.600830 where: bonds (distance) C4'-P energy: -29.626 bonds (distance) P-C4' energy: -22.045 flat angles C4'-P-C4' energy: -31.036 flat angles P-C4'-P energy: -20.540 tors. eta vs tors. theta energy: -49.354 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: 8, replica: 7 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -536.315801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.315801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.500146 (E_RNA) where: Base-Base interactions energy: -398.630 where: short stacking energy: -145.536 Base-Backbone interact. energy: 1.922 local terms energy: -139.791795 where: bonds (distance) C4'-P energy: -22.726 bonds (distance) P-C4' energy: -19.633 flat angles C4'-P-C4' energy: -28.005 flat angles P-C4'-P energy: -23.108 tors. eta vs tors. theta energy: -46.319 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -473.829749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.829749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.960787 (E_RNA) where: Base-Base interactions energy: -349.855 where: short stacking energy: -125.004 Base-Backbone interact. energy: -0.064 local terms energy: -126.042266 where: bonds (distance) C4'-P energy: -21.127 bonds (distance) P-C4' energy: -24.261 flat angles C4'-P-C4' energy: -24.430 flat angles P-C4'-P energy: -13.214 tors. eta vs tors. theta energy: -43.011 Dist. restrs. and SS energy: 2.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -504.712669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.712669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.656307 (E_RNA) where: Base-Base interactions energy: -375.908 where: short stacking energy: -133.076 Base-Backbone interact. energy: 2.345 local terms energy: -132.848391 where: bonds (distance) C4'-P energy: -25.494 bonds (distance) P-C4' energy: -22.175 flat angles C4'-P-C4' energy: -27.788 flat angles P-C4'-P energy: -20.639 tors. eta vs tors. theta energy: -36.752 Dist. restrs. and SS energy: 0.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.755 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -597.079893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.079893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.281605 (E_RNA) where: Base-Base interactions energy: -425.938 where: short stacking energy: -164.717 Base-Backbone interact. energy: -0.122 local terms energy: -171.221470 where: bonds (distance) C4'-P energy: -30.183 bonds (distance) P-C4' energy: -34.240 flat angles C4'-P-C4' energy: -32.624 flat angles P-C4'-P energy: -22.210 tors. eta vs tors. theta energy: -51.964 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -594.309447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.309447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.449117 (E_RNA) where: Base-Base interactions energy: -425.902 where: short stacking energy: -163.489 Base-Backbone interact. energy: -0.240 local terms energy: -168.307051 where: bonds (distance) C4'-P energy: -26.899 bonds (distance) P-C4' energy: -30.526 flat angles C4'-P-C4' energy: -33.266 flat angles P-C4'-P energy: -26.206 tors. eta vs tors. theta energy: -51.410 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -589.322619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.322619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.611134 (E_RNA) where: Base-Base interactions energy: -426.052 where: short stacking energy: -162.459 Base-Backbone interact. energy: -0.000 local terms energy: -164.061618 where: bonds (distance) C4'-P energy: -25.000 bonds (distance) P-C4' energy: -28.155 flat angles C4'-P-C4' energy: -33.880 flat angles P-C4'-P energy: -27.298 tors. eta vs tors. theta energy: -49.729 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.503 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -576.972180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.972180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.093792 (E_RNA) where: Base-Base interactions energy: -429.771 where: short stacking energy: -161.170 Base-Backbone interact. energy: -0.006 local terms energy: -147.321729 where: bonds (distance) C4'-P energy: -19.206 bonds (distance) P-C4' energy: -29.279 flat angles C4'-P-C4' energy: -32.034 flat angles P-C4'-P energy: -15.636 tors. eta vs tors. theta energy: -51.167 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.005 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -571.508790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.508790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.775024 (E_RNA) where: Base-Base interactions energy: -417.963 where: short stacking energy: -158.214 Base-Backbone interact. energy: -0.672 local terms energy: -154.085939 where: bonds (distance) C4'-P energy: -25.936 bonds (distance) P-C4' energy: -24.165 flat angles C4'-P-C4' energy: -29.393 flat angles P-C4'-P energy: -23.819 tors. eta vs tors. theta energy: -50.773 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.946 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -563.785764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.785764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.223928 (E_RNA) where: Base-Base interactions energy: -406.632 where: short stacking energy: -151.605 Base-Backbone interact. energy: 1.527 local terms energy: -159.118785 where: bonds (distance) C4'-P energy: -27.770 bonds (distance) P-C4' energy: -20.537 flat angles C4'-P-C4' energy: -34.240 flat angles P-C4'-P energy: -26.614 tors. eta vs tors. theta energy: -49.957 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -556.304745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.304745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.031889 (E_RNA) where: Base-Base interactions energy: -408.100 where: short stacking energy: -153.045 Base-Backbone interact. energy: -0.297 local terms energy: -148.634925 where: bonds (distance) C4'-P energy: -20.296 bonds (distance) P-C4' energy: -25.644 flat angles C4'-P-C4' energy: -32.479 flat angles P-C4'-P energy: -19.447 tors. eta vs tors. theta energy: -50.769 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -542.897415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.897415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.497555 (E_RNA) where: Base-Base interactions energy: -402.393 where: short stacking energy: -155.117 Base-Backbone interact. energy: -0.002 local terms energy: -141.102962 where: bonds (distance) C4'-P energy: -28.669 bonds (distance) P-C4' energy: -24.530 flat angles C4'-P-C4' energy: -27.304 flat angles P-C4'-P energy: -15.324 tors. eta vs tors. theta energy: -45.276 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -539.684927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.684927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.088944 (E_RNA) where: Base-Base interactions energy: -401.135 where: short stacking energy: -150.769 Base-Backbone interact. energy: -0.005 local terms energy: -138.948658 where: bonds (distance) C4'-P energy: -12.586 bonds (distance) P-C4' energy: -25.397 flat angles C4'-P-C4' energy: -29.860 flat angles P-C4'-P energy: -22.865 tors. eta vs tors. theta energy: -48.240 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -469.599710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.599710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.907590 (E_RNA) where: Base-Base interactions energy: -360.909 where: short stacking energy: -132.535 Base-Backbone interact. energy: 6.387 local terms energy: -116.470762 where: bonds (distance) C4'-P energy: -21.404 bonds (distance) P-C4' energy: -25.341 flat angles C4'-P-C4' energy: -19.935 flat angles P-C4'-P energy: -18.116 tors. eta vs tors. theta energy: -31.674 Dist. restrs. and SS energy: 1.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.085 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -602.110817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.110817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.136185 (E_RNA) where: Base-Base interactions energy: -432.860 where: short stacking energy: -168.362 Base-Backbone interact. energy: -0.281 local terms energy: -168.995342 where: bonds (distance) C4'-P energy: -27.766 bonds (distance) P-C4' energy: -28.992 flat angles C4'-P-C4' energy: -35.593 flat angles P-C4'-P energy: -25.263 tors. eta vs tors. theta energy: -51.381 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: 416 Temperature: 0.950000 Total energy: -588.630462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.630462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.780221 (E_RNA) where: Base-Base interactions energy: -425.612 where: short stacking energy: -163.264 Base-Backbone interact. energy: -0.000 local terms energy: -163.167476 where: bonds (distance) C4'-P energy: -27.523 bonds (distance) P-C4' energy: -27.977 flat angles C4'-P-C4' energy: -32.141 flat angles P-C4'-P energy: -24.878 tors. eta vs tors. theta energy: -50.649 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: 8 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -586.140370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.140370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.429530 (E_RNA) where: Base-Base interactions energy: -419.801 where: short stacking energy: -162.965 Base-Backbone interact. energy: -0.015 local terms energy: -166.613289 where: bonds (distance) C4'-P energy: -32.126 bonds (distance) P-C4' energy: -31.195 flat angles C4'-P-C4' energy: -31.200 flat angles P-C4'-P energy: -21.875 tors. eta vs tors. theta energy: -50.217 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -574.532008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.532008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.825346 (E_RNA) where: Base-Base interactions energy: -413.212 where: short stacking energy: -159.494 Base-Backbone interact. energy: -0.622 local terms energy: -162.102089 where: bonds (distance) C4'-P energy: -30.835 bonds (distance) P-C4' energy: -27.643 flat angles C4'-P-C4' energy: -31.348 flat angles P-C4'-P energy: -23.136 tors. eta vs tors. theta energy: -49.141 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.110 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -571.206723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.206723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.348980 (E_RNA) where: Base-Base interactions energy: -417.194 where: short stacking energy: -160.086 Base-Backbone interact. energy: -0.141 local terms energy: -154.014383 where: bonds (distance) C4'-P energy: -20.722 bonds (distance) P-C4' energy: -24.069 flat angles C4'-P-C4' energy: -34.217 flat angles P-C4'-P energy: -23.706 tors. eta vs tors. theta energy: -51.301 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -566.257819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.257819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.698270 (E_RNA) where: Base-Base interactions energy: -423.781 where: short stacking energy: -162.649 Base-Backbone interact. energy: -0.002 local terms energy: -143.913395 where: bonds (distance) C4'-P energy: -14.099 bonds (distance) P-C4' energy: -28.797 flat angles C4'-P-C4' energy: -31.793 flat angles P-C4'-P energy: -18.725 tors. eta vs tors. theta energy: -50.500 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.998 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -552.448386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.448386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.898080 (E_RNA) where: Base-Base interactions energy: -408.548 where: short stacking energy: -154.095 Base-Backbone interact. energy: -0.001 local terms energy: -144.348492 where: bonds (distance) C4'-P energy: -21.457 bonds (distance) P-C4' energy: -22.584 flat angles C4'-P-C4' energy: -29.100 flat angles P-C4'-P energy: -21.310 tors. eta vs tors. theta energy: -49.897 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -547.607188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.607188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.267931 (E_RNA) where: Base-Base interactions energy: -409.262 where: short stacking energy: -152.626 Base-Backbone interact. energy: -0.016 local terms energy: -139.208376 where: bonds (distance) C4'-P energy: -19.236 bonds (distance) P-C4' energy: -18.320 flat angles C4'-P-C4' energy: -30.048 flat angles P-C4'-P energy: -22.905 tors. eta vs tors. theta energy: -48.699 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.218 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -544.372959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.372959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.950137 (E_RNA) where: Base-Base interactions energy: -400.419 where: short stacking energy: -155.367 Base-Backbone interact. energy: -0.002 local terms energy: -144.529075 where: bonds (distance) C4'-P energy: -19.362 bonds (distance) P-C4' energy: -26.293 flat angles C4'-P-C4' energy: -30.618 flat angles P-C4'-P energy: -20.435 tors. eta vs tors. theta energy: -47.821 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -455.701028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.701028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.332270 (E_RNA) where: Base-Base interactions energy: -328.216 where: short stacking energy: -113.334 Base-Backbone interact. energy: -0.077 local terms energy: -131.039227 where: bonds (distance) C4'-P energy: -29.169 bonds (distance) P-C4' energy: -23.341 flat angles C4'-P-C4' energy: -29.232 flat angles P-C4'-P energy: -12.457 tors. eta vs tors. theta energy: -36.840 Dist. restrs. and SS energy: 3.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -600.511939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.511939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.770211 (E_RNA) where: Base-Base interactions energy: -428.357 where: short stacking energy: -162.949 Base-Backbone interact. energy: -0.001 local terms energy: -172.411380 where: bonds (distance) C4'-P energy: -27.039 bonds (distance) P-C4' energy: -32.447 flat angles C4'-P-C4' energy: -33.943 flat angles P-C4'-P energy: -28.460 tors. eta vs tors. theta energy: -50.524 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -589.792276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.792276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.978849 (E_RNA) where: Base-Base interactions energy: -434.438 where: short stacking energy: -161.932 Base-Backbone interact. energy: -0.003 local terms energy: -155.560897 where: bonds (distance) C4'-P energy: -25.024 bonds (distance) P-C4' energy: -24.713 flat angles C4'-P-C4' energy: -29.789 flat angles P-C4'-P energy: -24.110 tors. eta vs tors. theta energy: -51.924 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.023 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -581.999573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.999573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.347797 (E_RNA) where: Base-Base interactions energy: -427.953 where: short stacking energy: -159.008 Base-Backbone interact. energy: -0.001 local terms energy: -154.393847 where: bonds (distance) C4'-P energy: -20.865 bonds (distance) P-C4' energy: -31.560 flat angles C4'-P-C4' energy: -29.905 flat angles P-C4'-P energy: -24.015 tors. eta vs tors. theta energy: -48.049 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -569.690982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.690982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.913031 (E_RNA) where: Base-Base interactions energy: -425.387 where: short stacking energy: -163.472 Base-Backbone interact. energy: -0.414 local terms energy: -144.253256 where: bonds (distance) C4'-P energy: -18.640 bonds (distance) P-C4' energy: -17.878 flat angles C4'-P-C4' energy: -31.501 flat angles P-C4'-P energy: -24.814 tors. eta vs tors. theta energy: -51.420 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.142 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -568.191047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.191047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.676813 (E_RNA) where: Base-Base interactions energy: -413.267 where: short stacking energy: -158.115 Base-Backbone interact. energy: 0.601 local terms energy: -156.010780 where: bonds (distance) C4'-P energy: -23.754 bonds (distance) P-C4' energy: -28.467 flat angles C4'-P-C4' energy: -29.521 flat angles P-C4'-P energy: -25.336 tors. eta vs tors. theta energy: -48.933 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -566.159816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.159816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.757747 (E_RNA) where: Base-Base interactions energy: -413.157 where: short stacking energy: -156.891 Base-Backbone interact. energy: -0.001 local terms energy: -153.600259 where: bonds (distance) C4'-P energy: -23.714 bonds (distance) P-C4' energy: -26.346 flat angles C4'-P-C4' energy: -33.425 flat angles P-C4'-P energy: -20.875 tors. eta vs tors. theta energy: -49.241 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -561.302931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.302931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.936786 (E_RNA) where: Base-Base interactions energy: -417.674 where: short stacking energy: -160.823 Base-Backbone interact. energy: -0.009 local terms energy: -145.404224 where: bonds (distance) C4'-P energy: -28.831 bonds (distance) P-C4' energy: -20.367 flat angles C4'-P-C4' energy: -29.677 flat angles P-C4'-P energy: -17.724 tors. eta vs tors. theta energy: -48.805 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.150 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -544.656641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.656641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.464382 (E_RNA) where: Base-Base interactions energy: -387.763 where: short stacking energy: -145.436 Base-Backbone interact. energy: -0.445 local terms energy: -157.256964 where: bonds (distance) C4'-P energy: -25.462 bonds (distance) P-C4' energy: -29.731 flat angles C4'-P-C4' energy: -33.707 flat angles P-C4'-P energy: -19.145 tors. eta vs tors. theta energy: -49.213 Dist. restrs. and SS energy: 0.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -543.627740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.627740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.197710 (E_RNA) where: Base-Base interactions energy: -400.467 where: short stacking energy: -152.889 Base-Backbone interact. energy: -0.011 local terms energy: -145.447219 where: bonds (distance) C4'-P energy: -25.126 bonds (distance) P-C4' energy: -23.365 flat angles C4'-P-C4' energy: -29.458 flat angles P-C4'-P energy: -17.633 tors. eta vs tors. theta energy: -49.865 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.727 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -471.145249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.145249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.715368 (E_RNA) where: Base-Base interactions energy: -360.001 where: short stacking energy: -126.450 Base-Backbone interact. energy: 4.052 local terms energy: -115.766298 where: bonds (distance) C4'-P energy: -15.398 bonds (distance) P-C4' energy: -20.669 flat angles C4'-P-C4' energy: -22.739 flat angles P-C4'-P energy: -18.883 tors. eta vs tors. theta energy: -38.077 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -608.575094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.575094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.862830 (E_RNA) where: Base-Base interactions energy: -437.952 where: short stacking energy: -168.308 Base-Backbone interact. energy: -0.000 local terms energy: -170.910396 where: bonds (distance) C4'-P energy: -29.444 bonds (distance) P-C4' energy: -34.341 flat angles C4'-P-C4' energy: -32.450 flat angles P-C4'-P energy: -23.549 tors. eta vs tors. theta energy: -51.126 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -602.802625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.802625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.107753 (E_RNA) where: Base-Base interactions energy: -435.621 where: short stacking energy: -165.807 Base-Backbone interact. energy: -0.001 local terms energy: -167.612400 where: bonds (distance) C4'-P energy: -28.326 bonds (distance) P-C4' energy: -34.032 flat angles C4'-P-C4' energy: -30.051 flat angles P-C4'-P energy: -25.492 tors. eta vs tors. theta energy: -49.710 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.128 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -573.674767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.674767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.850362 (E_RNA) where: Base-Base interactions energy: -418.913 where: short stacking energy: -155.174 Base-Backbone interact. energy: -0.001 local terms energy: -155.446725 where: bonds (distance) C4'-P energy: -24.941 bonds (distance) P-C4' energy: -23.762 flat angles C4'-P-C4' energy: -32.937 flat angles P-C4'-P energy: -23.996 tors. eta vs tors. theta energy: -49.811 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.510 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -582.901633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.901633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.023552 (E_RNA) where: Base-Base interactions energy: -424.621 where: short stacking energy: -162.255 Base-Backbone interact. energy: -0.004 local terms energy: -158.398619 where: bonds (distance) C4'-P energy: -28.528 bonds (distance) P-C4' energy: -26.532 flat angles C4'-P-C4' energy: -30.150 flat angles P-C4'-P energy: -24.023 tors. eta vs tors. theta energy: -49.166 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -571.511740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.511740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.925315 (E_RNA) where: Base-Base interactions energy: -416.420 where: short stacking energy: -159.216 Base-Backbone interact. energy: -0.005 local terms energy: -155.500300 where: bonds (distance) C4'-P energy: -22.972 bonds (distance) P-C4' energy: -26.465 flat angles C4'-P-C4' energy: -31.791 flat angles P-C4'-P energy: -25.117 tors. eta vs tors. theta energy: -49.156 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -552.741482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.741482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.214635 (E_RNA) where: Base-Base interactions energy: -405.510 where: short stacking energy: -150.853 Base-Backbone interact. energy: -0.002 local terms energy: -147.703111 where: bonds (distance) C4'-P energy: -27.616 bonds (distance) P-C4' energy: -25.133 flat angles C4'-P-C4' energy: -26.896 flat angles P-C4'-P energy: -18.829 tors. eta vs tors. theta energy: -49.229 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: 7, replica: 6 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -552.320630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.320630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.539905 (E_RNA) where: Base-Base interactions energy: -408.069 where: short stacking energy: -153.131 Base-Backbone interact. energy: -0.005 local terms energy: -144.465995 where: bonds (distance) C4'-P energy: -22.979 bonds (distance) P-C4' energy: -24.936 flat angles C4'-P-C4' energy: -28.524 flat angles P-C4'-P energy: -18.351 tors. eta vs tors. theta energy: -49.675 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -555.190683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.190683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.464754 (E_RNA) where: Base-Base interactions energy: -414.474 where: short stacking energy: -160.219 Base-Backbone interact. energy: -0.002 local terms energy: -141.507980 where: bonds (distance) C4'-P energy: -18.458 bonds (distance) P-C4' energy: -19.162 flat angles C4'-P-C4' energy: -29.343 flat angles P-C4'-P energy: -23.090 tors. eta vs tors. theta energy: -51.455 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.519 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -530.094431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.094431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.399509 (E_RNA) where: Base-Base interactions energy: -392.313 where: short stacking energy: -145.146 Base-Backbone interact. energy: -0.001 local terms energy: -138.085698 where: bonds (distance) C4'-P energy: -17.337 bonds (distance) P-C4' energy: -28.651 flat angles C4'-P-C4' energy: -24.799 flat angles P-C4'-P energy: -23.922 tors. eta vs tors. theta energy: -43.376 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -478.363094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.363094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.979107 (E_RNA) where: Base-Base interactions energy: -362.636 where: short stacking energy: -127.878 Base-Backbone interact. energy: 1.524 local terms energy: -117.867405 where: bonds (distance) C4'-P energy: -16.555 bonds (distance) P-C4' energy: -20.820 flat angles C4'-P-C4' energy: -26.680 flat angles P-C4'-P energy: -17.712 tors. eta vs tors. theta energy: -36.100 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -596.909839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.909839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.073677 (E_RNA) where: Base-Base interactions energy: -441.158 where: short stacking energy: -169.629 Base-Backbone interact. energy: -0.007 local terms energy: -155.908643 where: bonds (distance) C4'-P energy: -25.083 bonds (distance) P-C4' energy: -28.399 flat angles C4'-P-C4' energy: -31.442 flat angles P-C4'-P energy: -22.195 tors. eta vs tors. theta energy: -48.790 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -582.094079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.094079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.129117 (E_RNA) where: Base-Base interactions energy: -423.914 where: short stacking energy: -159.578 Base-Backbone interact. energy: 0.797 local terms energy: -159.592347 where: bonds (distance) C4'-P energy: -26.063 bonds (distance) P-C4' energy: -26.160 flat angles C4'-P-C4' energy: -31.156 flat angles P-C4'-P energy: -27.246 tors. eta vs tors. theta energy: -48.967 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.580 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -576.933901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.933901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.244227 (E_RNA) where: Base-Base interactions energy: -420.427 where: short stacking energy: -162.425 Base-Backbone interact. energy: -0.002 local terms energy: -156.815796 where: bonds (distance) C4'-P energy: -28.650 bonds (distance) P-C4' energy: -23.303 flat angles C4'-P-C4' energy: -30.043 flat angles P-C4'-P energy: -23.866 tors. eta vs tors. theta energy: -50.955 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -572.316070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.316070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.031325 (E_RNA) where: Base-Base interactions energy: -412.848 where: short stacking energy: -154.127 Base-Backbone interact. energy: -0.001 local terms energy: -160.182984 where: bonds (distance) C4'-P energy: -25.818 bonds (distance) P-C4' energy: -29.455 flat angles C4'-P-C4' energy: -31.842 flat angles P-C4'-P energy: -23.796 tors. eta vs tors. theta energy: -49.272 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -567.970413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.970413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.404305 (E_RNA) where: Base-Base interactions energy: -424.349 where: short stacking energy: -161.943 Base-Backbone interact. energy: -0.001 local terms energy: -144.054744 where: bonds (distance) C4'-P energy: -25.337 bonds (distance) P-C4' energy: -19.215 flat angles C4'-P-C4' energy: -29.545 flat angles P-C4'-P energy: -22.609 tors. eta vs tors. theta energy: -47.349 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: 6 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -568.941779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.941779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.013505 (E_RNA) where: Base-Base interactions energy: -415.296 where: short stacking energy: -158.455 Base-Backbone interact. energy: -0.001 local terms energy: -153.716253 where: bonds (distance) C4'-P energy: -27.062 bonds (distance) P-C4' energy: -18.630 flat angles C4'-P-C4' energy: -33.450 flat angles P-C4'-P energy: -26.966 tors. eta vs tors. theta energy: -47.609 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -549.760778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.760778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.250357 (E_RNA) where: Base-Base interactions energy: -406.822 where: short stacking energy: -152.922 Base-Backbone interact. energy: -0.001 local terms energy: -143.426506 where: bonds (distance) C4'-P energy: -20.491 bonds (distance) P-C4' energy: -24.024 flat angles C4'-P-C4' energy: -29.781 flat angles P-C4'-P energy: -20.317 tors. eta vs tors. theta energy: -48.814 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: 8, replica: 4 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -544.639393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.639393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.064886 (E_RNA) where: Base-Base interactions energy: -406.942 where: short stacking energy: -151.403 Base-Backbone interact. energy: -0.032 local terms energy: -138.091526 where: bonds (distance) C4'-P energy: -20.623 bonds (distance) P-C4' energy: -21.745 flat angles C4'-P-C4' energy: -24.363 flat angles P-C4'-P energy: -21.898 tors. eta vs tors. theta energy: -49.462 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -549.635191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.635191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.219889 (E_RNA) where: Base-Base interactions energy: -400.941 where: short stacking energy: -150.819 Base-Backbone interact. energy: -0.000 local terms energy: -150.721922 where: bonds (distance) C4'-P energy: -23.188 bonds (distance) P-C4' energy: -27.782 flat angles C4'-P-C4' energy: -30.902 flat angles P-C4'-P energy: -22.609 tors. eta vs tors. theta energy: -46.240 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.444 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -496.178294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.178294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.549272 (E_RNA) where: Base-Base interactions energy: -373.161 where: short stacking energy: -130.080 Base-Backbone interact. energy: 1.157 local terms energy: -124.545795 where: bonds (distance) C4'-P energy: -19.589 bonds (distance) P-C4' energy: -25.214 flat angles C4'-P-C4' energy: -23.431 flat angles P-C4'-P energy: -17.129 tors. eta vs tors. theta energy: -39.182 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -593.593611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.593611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.689726 (E_RNA) where: Base-Base interactions energy: -434.499 where: short stacking energy: -166.143 Base-Backbone interact. energy: -0.279 local terms energy: -158.911324 where: bonds (distance) C4'-P energy: -25.105 bonds (distance) P-C4' energy: -28.466 flat angles C4'-P-C4' energy: -31.512 flat angles P-C4'-P energy: -23.779 tors. eta vs tors. theta energy: -50.050 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -573.527018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.527018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.726958 (E_RNA) where: Base-Base interactions energy: -425.314 where: short stacking energy: -161.893 Base-Backbone interact. energy: -0.231 local terms energy: -148.181644 where: bonds (distance) C4'-P energy: -29.316 bonds (distance) P-C4' energy: -16.181 flat angles C4'-P-C4' energy: -31.403 flat angles P-C4'-P energy: -21.158 tors. eta vs tors. theta energy: -50.124 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -574.714585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.714585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.935983 (E_RNA) where: Base-Base interactions energy: -430.199 where: short stacking energy: -165.278 Base-Backbone interact. energy: -0.002 local terms energy: -144.735170 where: bonds (distance) C4'-P energy: -19.996 bonds (distance) P-C4' energy: -24.152 flat angles C4'-P-C4' energy: -31.612 flat angles P-C4'-P energy: -19.435 tors. eta vs tors. theta energy: -49.539 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -566.451463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.451463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.760405 (E_RNA) where: Base-Base interactions energy: -412.273 where: short stacking energy: -161.956 Base-Backbone interact. energy: -0.125 local terms energy: -154.973719 where: bonds (distance) C4'-P energy: -24.465 bonds (distance) P-C4' energy: -23.324 flat angles C4'-P-C4' energy: -33.409 flat angles P-C4'-P energy: -25.083 tors. eta vs tors. theta energy: -48.693 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.611 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -565.065704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.065704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.149055 (E_RNA) where: Base-Base interactions energy: -411.883 where: short stacking energy: -154.980 Base-Backbone interact. energy: -0.001 local terms energy: -153.734059 where: bonds (distance) C4'-P energy: -18.979 bonds (distance) P-C4' energy: -27.163 flat angles C4'-P-C4' energy: -35.376 flat angles P-C4'-P energy: -23.067 tors. eta vs tors. theta energy: -49.149 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.469 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -558.026303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.026303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.356605 (E_RNA) where: Base-Base interactions energy: -408.943 where: short stacking energy: -154.792 Base-Backbone interact. energy: -0.042 local terms energy: -149.372221 where: bonds (distance) C4'-P energy: -27.950 bonds (distance) P-C4' energy: -18.995 flat angles C4'-P-C4' energy: -30.716 flat angles P-C4'-P energy: -25.800 tors. eta vs tors. theta energy: -45.911 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -555.133960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.133960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.471313 (E_RNA) where: Base-Base interactions energy: -399.011 where: short stacking energy: -150.640 Base-Backbone interact. energy: -0.284 local terms energy: -156.176341 where: bonds (distance) C4'-P energy: -28.776 bonds (distance) P-C4' energy: -25.898 flat angles C4'-P-C4' energy: -32.543 flat angles P-C4'-P energy: -20.992 tors. eta vs tors. theta energy: -47.967 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -554.914858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.914858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.307963 (E_RNA) where: Base-Base interactions energy: -401.822 where: short stacking energy: -153.101 Base-Backbone interact. energy: -0.003 local terms energy: -153.483217 where: bonds (distance) C4'-P energy: -26.373 bonds (distance) P-C4' energy: -24.042 flat angles C4'-P-C4' energy: -32.373 flat angles P-C4'-P energy: -22.118 tors. eta vs tors. theta energy: -48.578 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: 420 Temperature: 1.300000 Total energy: -554.998519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.998519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.761721 (E_RNA) where: Base-Base interactions energy: -410.473 where: short stacking energy: -156.261 Base-Backbone interact. energy: -0.003 local terms energy: -145.500944 where: bonds (distance) C4'-P energy: -20.516 bonds (distance) P-C4' energy: -26.896 flat angles C4'-P-C4' energy: -29.438 flat angles P-C4'-P energy: -18.366 tors. eta vs tors. theta energy: -50.285 Dist. restrs. and SS energy: 0.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.215 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -484.184064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.184064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.644709 (E_RNA) where: Base-Base interactions energy: -356.929 where: short stacking energy: -129.289 Base-Backbone interact. energy: 1.591 local terms energy: -130.307013 where: bonds (distance) C4'-P energy: -21.158 bonds (distance) P-C4' energy: -24.286 flat angles C4'-P-C4' energy: -30.153 flat angles P-C4'-P energy: -15.434 tors. eta vs tors. theta energy: -39.276 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: 1, replica: 1 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -594.356803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.356803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.523934 (E_RNA) where: Base-Base interactions energy: -427.395 where: short stacking energy: -160.659 Base-Backbone interact. energy: -0.000 local terms energy: -167.128986 where: bonds (distance) C4'-P energy: -32.129 bonds (distance) P-C4' energy: -28.991 flat angles C4'-P-C4' energy: -30.978 flat angles P-C4'-P energy: -27.858 tors. eta vs tors. theta energy: -47.174 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: 5 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -575.310210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.310210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.843190 (E_RNA) where: Base-Base interactions energy: -427.969 where: short stacking energy: -162.389 Base-Backbone interact. energy: -0.126 local terms energy: -147.748249 where: bonds (distance) C4'-P energy: -20.082 bonds (distance) P-C4' energy: -28.762 flat angles C4'-P-C4' energy: -30.444 flat angles P-C4'-P energy: -19.339 tors. eta vs tors. theta energy: -49.122 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -588.536593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.536593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.692042 (E_RNA) where: Base-Base interactions energy: -427.221 where: short stacking energy: -162.256 Base-Backbone interact. energy: -0.005 local terms energy: -161.466103 where: bonds (distance) C4'-P energy: -29.460 bonds (distance) P-C4' energy: -23.088 flat angles C4'-P-C4' energy: -32.252 flat angles P-C4'-P energy: -25.809 tors. eta vs tors. theta energy: -50.856 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -574.485581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.485581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.616325 (E_RNA) where: Base-Base interactions energy: -425.111 where: short stacking energy: -164.809 Base-Backbone interact. energy: -0.000 local terms energy: -149.504919 where: bonds (distance) C4'-P energy: -24.056 bonds (distance) P-C4' energy: -23.253 flat angles C4'-P-C4' energy: -28.669 flat angles P-C4'-P energy: -24.053 tors. eta vs tors. theta energy: -49.474 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -560.810939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.810939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.307693 (E_RNA) where: Base-Base interactions energy: -407.584 where: short stacking energy: -153.268 Base-Backbone interact. energy: -0.369 local terms energy: -154.809975 where: bonds (distance) C4'-P energy: -23.300 bonds (distance) P-C4' energy: -29.771 flat angles C4'-P-C4' energy: -32.566 flat angles P-C4'-P energy: -20.250 tors. eta vs tors. theta energy: -48.923 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.455 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -558.985548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.985548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.303253 (E_RNA) where: Base-Base interactions energy: -405.165 where: short stacking energy: -159.563 Base-Backbone interact. energy: -0.000 local terms energy: -154.138136 where: bonds (distance) C4'-P energy: -28.213 bonds (distance) P-C4' energy: -27.137 flat angles C4'-P-C4' energy: -28.360 flat angles P-C4'-P energy: -21.089 tors. eta vs tors. theta energy: -49.340 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -559.806338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.806338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.147421 (E_RNA) where: Base-Base interactions energy: -411.273 where: short stacking energy: -155.391 Base-Backbone interact. energy: -0.041 local terms energy: -148.832759 where: bonds (distance) C4'-P energy: -19.403 bonds (distance) P-C4' energy: -29.633 flat angles C4'-P-C4' energy: -30.770 flat angles P-C4'-P energy: -21.738 tors. eta vs tors. theta energy: -47.289 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -555.229641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.229641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.316917 (E_RNA) where: Base-Base interactions energy: -413.386 where: short stacking energy: -153.353 Base-Backbone interact. energy: -0.003 local terms energy: -142.139237 where: bonds (distance) C4'-P energy: -16.642 bonds (distance) P-C4' energy: -21.690 flat angles C4'-P-C4' energy: -28.368 flat angles P-C4'-P energy: -25.596 tors. eta vs tors. theta energy: -49.843 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.211 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -538.568771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.568771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.969557 (E_RNA) where: Base-Base interactions energy: -387.600 where: short stacking energy: -143.827 Base-Backbone interact. energy: -0.000 local terms energy: -151.369487 where: bonds (distance) C4'-P energy: -25.655 bonds (distance) P-C4' energy: -30.622 flat angles C4'-P-C4' energy: -25.856 flat angles P-C4'-P energy: -20.631 tors. eta vs tors. theta energy: -48.605 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: 3 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -490.067073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.067073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.126492 (E_RNA) where: Base-Base interactions energy: -356.059 where: short stacking energy: -134.156 Base-Backbone interact. energy: 1.809 local terms energy: -139.876364 where: bonds (distance) C4'-P energy: -21.613 bonds (distance) P-C4' energy: -31.671 flat angles C4'-P-C4' energy: -29.037 flat angles P-C4'-P energy: -20.448 tors. eta vs tors. theta energy: -37.108 Dist. restrs. and SS energy: 4.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -595.869986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.869986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.936232 (E_RNA) where: Base-Base interactions energy: -432.350 where: short stacking energy: -164.966 Base-Backbone interact. energy: -0.002 local terms energy: -163.584235 where: bonds (distance) C4'-P energy: -24.917 bonds (distance) P-C4' energy: -28.950 flat angles C4'-P-C4' energy: -32.407 flat angles P-C4'-P energy: -25.894 tors. eta vs tors. theta energy: -51.417 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -587.780953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.780953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.993332 (E_RNA) where: Base-Base interactions energy: -428.169 where: short stacking energy: -165.937 Base-Backbone interact. energy: -0.122 local terms energy: -159.702815 where: bonds (distance) C4'-P energy: -25.388 bonds (distance) P-C4' energy: -22.518 flat angles C4'-P-C4' energy: -36.311 flat angles P-C4'-P energy: -25.373 tors. eta vs tors. theta energy: -50.113 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -583.232018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.232018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.389557 (E_RNA) where: Base-Base interactions energy: -428.700 where: short stacking energy: -170.127 Base-Backbone interact. energy: -0.000 local terms energy: -154.689290 where: bonds (distance) C4'-P energy: -24.029 bonds (distance) P-C4' energy: -24.513 flat angles C4'-P-C4' energy: -31.003 flat angles P-C4'-P energy: -25.515 tors. eta vs tors. theta energy: -49.629 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -585.585702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.585702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.872425 (E_RNA) where: Base-Base interactions energy: -429.612 where: short stacking energy: -164.506 Base-Backbone interact. energy: -0.003 local terms energy: -156.257244 where: bonds (distance) C4'-P energy: -20.791 bonds (distance) P-C4' energy: -28.476 flat angles C4'-P-C4' energy: -32.035 flat angles P-C4'-P energy: -25.272 tors. eta vs tors. theta energy: -49.684 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: 10 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -562.393160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.393160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.576643 (E_RNA) where: Base-Base interactions energy: -417.348 where: short stacking energy: -157.471 Base-Backbone interact. energy: -0.001 local terms energy: -145.226998 where: bonds (distance) C4'-P energy: -21.743 bonds (distance) P-C4' energy: -27.228 flat angles C4'-P-C4' energy: -27.797 flat angles P-C4'-P energy: -17.657 tors. eta vs tors. theta energy: -50.802 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: 6 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -557.111959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.111959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.410973 (E_RNA) where: Base-Base interactions energy: -409.867 where: short stacking energy: -154.083 Base-Backbone interact. energy: -0.161 local terms energy: -149.593083 where: bonds (distance) C4'-P energy: -26.795 bonds (distance) P-C4' energy: -22.669 flat angles C4'-P-C4' energy: -31.064 flat angles P-C4'-P energy: -20.581 tors. eta vs tors. theta energy: -48.484 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.210 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -560.184430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.184430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.298319 (E_RNA) where: Base-Base interactions energy: -415.642 where: short stacking energy: -154.910 Base-Backbone interact. energy: -0.001 local terms energy: -144.655789 where: bonds (distance) C4'-P energy: -21.961 bonds (distance) P-C4' energy: -23.894 flat angles C4'-P-C4' energy: -28.549 flat angles P-C4'-P energy: -20.975 tors. eta vs tors. theta energy: -49.277 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -547.909251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.909251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.098103 (E_RNA) where: Base-Base interactions energy: -408.805 where: short stacking energy: -152.233 Base-Backbone interact. energy: -0.053 local terms energy: -139.625539 where: bonds (distance) C4'-P energy: -17.542 bonds (distance) P-C4' energy: -25.409 flat angles C4'-P-C4' energy: -32.208 flat angles P-C4'-P energy: -15.728 tors. eta vs tors. theta energy: -48.738 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.386 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -550.092696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.092696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.692863 (E_RNA) where: Base-Base interactions energy: -405.568 where: short stacking energy: -155.469 Base-Backbone interact. energy: -0.003 local terms energy: -145.121763 where: bonds (distance) C4'-P energy: -20.989 bonds (distance) P-C4' energy: -24.484 flat angles C4'-P-C4' energy: -30.976 flat angles P-C4'-P energy: -18.682 tors. eta vs tors. theta energy: -49.991 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -464.847975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.847975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.142262 (E_RNA) where: Base-Base interactions energy: -360.247 where: short stacking energy: -126.138 Base-Backbone interact. energy: 1.137 local terms energy: -108.031786 where: bonds (distance) C4'-P energy: -18.550 bonds (distance) P-C4' energy: -23.128 flat angles C4'-P-C4' energy: -14.650 flat angles P-C4'-P energy: -15.113 tors. eta vs tors. theta energy: -36.591 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: 1, replica: 1 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -590.667854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.667854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.908591 (E_RNA) where: Base-Base interactions energy: -429.268 where: short stacking energy: -164.078 Base-Backbone interact. energy: -0.041 local terms energy: -161.599594 where: bonds (distance) C4'-P energy: -28.496 bonds (distance) P-C4' energy: -30.439 flat angles C4'-P-C4' energy: -32.826 flat angles P-C4'-P energy: -20.163 tors. eta vs tors. theta energy: -49.676 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -585.604193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.604193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.765082 (E_RNA) where: Base-Base interactions energy: -425.160 where: short stacking energy: -160.307 Base-Backbone interact. energy: -0.001 local terms energy: -160.604784 where: bonds (distance) C4'-P energy: -25.192 bonds (distance) P-C4' energy: -27.531 flat angles C4'-P-C4' energy: -32.395 flat angles P-C4'-P energy: -25.655 tors. eta vs tors. theta energy: -49.832 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -582.726064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.726064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.042424 (E_RNA) where: Base-Base interactions energy: -424.696 where: short stacking energy: -162.559 Base-Backbone interact. energy: -0.001 local terms energy: -158.346219 where: bonds (distance) C4'-P energy: -21.113 bonds (distance) P-C4' energy: -30.142 flat angles C4'-P-C4' energy: -29.059 flat angles P-C4'-P energy: -26.419 tors. eta vs tors. theta energy: -51.614 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -577.945514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.945514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.023845 (E_RNA) where: Base-Base interactions energy: -418.926 where: short stacking energy: -159.217 Base-Backbone interact. energy: -0.122 local terms energy: -158.976616 where: bonds (distance) C4'-P energy: -18.368 bonds (distance) P-C4' energy: -28.921 flat angles C4'-P-C4' energy: -33.092 flat angles P-C4'-P energy: -26.810 tors. eta vs tors. theta energy: -51.786 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: 10 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -563.846516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.846516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.986293 (E_RNA) where: Base-Base interactions energy: -419.564 where: short stacking energy: -160.019 Base-Backbone interact. energy: -0.001 local terms energy: -144.421407 where: bonds (distance) C4'-P energy: -21.762 bonds (distance) P-C4' energy: -23.354 flat angles C4'-P-C4' energy: -27.860 flat angles P-C4'-P energy: -21.272 tors. eta vs tors. theta energy: -50.173 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -563.792830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.792830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.135036 (E_RNA) where: Base-Base interactions energy: -412.598 where: short stacking energy: -151.339 Base-Backbone interact. energy: -0.956 local terms energy: -150.581441 where: bonds (distance) C4'-P energy: -25.977 bonds (distance) P-C4' energy: -23.709 flat angles C4'-P-C4' energy: -32.637 flat angles P-C4'-P energy: -22.242 tors. eta vs tors. theta energy: -46.016 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -544.720826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.720826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.218879 (E_RNA) where: Base-Base interactions energy: -408.695 where: short stacking energy: -153.326 Base-Backbone interact. energy: -0.038 local terms energy: -136.485915 where: bonds (distance) C4'-P energy: -22.721 bonds (distance) P-C4' energy: -28.879 flat angles C4'-P-C4' energy: -26.503 flat angles P-C4'-P energy: -11.676 tors. eta vs tors. theta energy: -46.707 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -555.285551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.285551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.417877 (E_RNA) where: Base-Base interactions energy: -411.663 where: short stacking energy: -151.900 Base-Backbone interact. energy: -0.001 local terms energy: -143.753150 where: bonds (distance) C4'-P energy: -25.395 bonds (distance) P-C4' energy: -22.880 flat angles C4'-P-C4' energy: -26.998 flat angles P-C4'-P energy: -20.755 tors. eta vs tors. theta energy: -47.726 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -530.495780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.495780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.156549 (E_RNA) where: Base-Base interactions energy: -399.052 where: short stacking energy: -146.211 Base-Backbone interact. energy: 2.253 local terms energy: -134.749639 where: bonds (distance) C4'-P energy: -15.172 bonds (distance) P-C4' energy: -21.053 flat angles C4'-P-C4' energy: -27.979 flat angles P-C4'-P energy: -21.091 tors. eta vs tors. theta energy: -49.454 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.391 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -479.388406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.388406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.671273 (E_RNA) where: Base-Base interactions energy: -357.345 where: short stacking energy: -135.640 Base-Backbone interact. energy: -0.043 local terms energy: -124.283084 where: bonds (distance) C4'-P energy: -16.173 bonds (distance) P-C4' energy: -24.780 flat angles C4'-P-C4' energy: -29.631 flat angles P-C4'-P energy: -18.979 tors. eta vs tors. theta energy: -34.720 Dist. restrs. and SS energy: 2.283 (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: 1 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -600.505989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.505989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.612408 (E_RNA) where: Base-Base interactions energy: -435.111 where: short stacking energy: -166.917 Base-Backbone interact. energy: -0.122 local terms energy: -165.379037 where: bonds (distance) C4'-P energy: -29.850 bonds (distance) P-C4' energy: -30.195 flat angles C4'-P-C4' energy: -29.672 flat angles P-C4'-P energy: -25.446 tors. eta vs tors. theta energy: -50.216 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -582.994768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.994768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.238190 (E_RNA) where: Base-Base interactions energy: -422.100 where: short stacking energy: -157.987 Base-Backbone interact. energy: -0.117 local terms energy: -161.101091 where: bonds (distance) C4'-P energy: -27.369 bonds (distance) P-C4' energy: -25.375 flat angles C4'-P-C4' energy: -33.962 flat angles P-C4'-P energy: -22.799 tors. eta vs tors. theta energy: -51.596 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.080 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -588.910021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.910021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.235462 (E_RNA) where: Base-Base interactions energy: -429.790 where: short stacking energy: -165.437 Base-Backbone interact. energy: -0.001 local terms energy: -159.444489 where: bonds (distance) C4'-P energy: -25.373 bonds (distance) P-C4' energy: -26.397 flat angles C4'-P-C4' energy: -30.536 flat angles P-C4'-P energy: -26.432 tors. eta vs tors. theta energy: -50.707 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -578.145873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.145873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.519478 (E_RNA) where: Base-Base interactions energy: -423.927 where: short stacking energy: -163.088 Base-Backbone interact. energy: -0.001 local terms energy: -154.590659 where: bonds (distance) C4'-P energy: -22.496 bonds (distance) P-C4' energy: -24.983 flat angles C4'-P-C4' energy: -35.140 flat angles P-C4'-P energy: -22.906 tors. eta vs tors. theta energy: -49.065 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -573.930131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.930131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.068269 (E_RNA) where: Base-Base interactions energy: -426.492 where: short stacking energy: -158.128 Base-Backbone interact. energy: -0.002 local terms energy: -147.573902 where: bonds (distance) C4'-P energy: -21.901 bonds (distance) P-C4' energy: -30.202 flat angles C4'-P-C4' energy: -27.287 flat angles P-C4'-P energy: -19.447 tors. eta vs tors. theta energy: -48.737 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: 10 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -561.327862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.327862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.494343 (E_RNA) where: Base-Base interactions energy: -419.741 where: short stacking energy: -157.758 Base-Backbone interact. energy: -0.000 local terms energy: -141.753204 where: bonds (distance) C4'-P energy: -22.121 bonds (distance) P-C4' energy: -13.411 flat angles C4'-P-C4' energy: -32.180 flat angles P-C4'-P energy: -24.405 tors. eta vs tors. theta energy: -49.637 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -557.907275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.907275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.598134 (E_RNA) where: Base-Base interactions energy: -411.964 where: short stacking energy: -157.886 Base-Backbone interact. energy: -0.632 local terms energy: -146.002383 where: bonds (distance) C4'-P energy: -27.171 bonds (distance) P-C4' energy: -24.657 flat angles C4'-P-C4' energy: -26.681 flat angles P-C4'-P energy: -17.413 tors. eta vs tors. theta energy: -50.081 Dist. restrs. and SS energy: 0.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -544.065224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.065224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.614386 (E_RNA) where: Base-Base interactions energy: -401.395 where: short stacking energy: -158.387 Base-Backbone interact. energy: -0.166 local terms energy: -143.052667 where: bonds (distance) C4'-P energy: -21.888 bonds (distance) P-C4' energy: -24.391 flat angles C4'-P-C4' energy: -29.018 flat angles P-C4'-P energy: -21.387 tors. eta vs tors. theta energy: -46.369 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -545.671919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.671919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.199117 (E_RNA) where: Base-Base interactions energy: -399.967 where: short stacking energy: -153.177 Base-Backbone interact. energy: 0.325 local terms energy: -146.557482 where: bonds (distance) C4'-P energy: -19.465 bonds (distance) P-C4' energy: -25.341 flat angles C4'-P-C4' energy: -30.440 flat angles P-C4'-P energy: -23.463 tors. eta vs tors. theta energy: -47.849 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -468.948069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.948069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.057216 (E_RNA) where: Base-Base interactions energy: -351.546 where: short stacking energy: -126.139 Base-Backbone interact. energy: -0.115 local terms energy: -123.395458 where: bonds (distance) C4'-P energy: -22.667 bonds (distance) P-C4' energy: -20.429 flat angles C4'-P-C4' energy: -22.988 flat angles P-C4'-P energy: -17.377 tors. eta vs tors. theta energy: -39.934 Dist. restrs. and SS energy: 6.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -598.074611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.074611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.404524 (E_RNA) where: Base-Base interactions energy: -435.798 where: short stacking energy: -166.371 Base-Backbone interact. energy: -0.002 local terms energy: -162.604456 where: bonds (distance) C4'-P energy: -25.370 bonds (distance) P-C4' energy: -33.443 flat angles C4'-P-C4' energy: -27.401 flat angles P-C4'-P energy: -27.304 tors. eta vs tors. theta energy: -49.087 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: 5 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -589.050659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.050659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.165053 (E_RNA) where: Base-Base interactions energy: -428.112 where: short stacking energy: -163.975 Base-Backbone interact. energy: -0.003 local terms energy: -161.089943 where: bonds (distance) C4'-P energy: -27.788 bonds (distance) P-C4' energy: -23.071 flat angles C4'-P-C4' energy: -34.722 flat angles P-C4'-P energy: -24.966 tors. eta vs tors. theta energy: -50.543 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.040 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -590.356762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.356762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.900641 (E_RNA) where: Base-Base interactions energy: -424.110 where: short stacking energy: -163.364 Base-Backbone interact. energy: -0.042 local terms energy: -166.748155 where: bonds (distance) C4'-P energy: -27.204 bonds (distance) P-C4' energy: -28.257 flat angles C4'-P-C4' energy: -34.522 flat angles P-C4'-P energy: -25.198 tors. eta vs tors. theta energy: -51.568 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: 4, replica: 4 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -587.421219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.421219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.620022 (E_RNA) where: Base-Base interactions energy: -427.791 where: short stacking energy: -164.752 Base-Backbone interact. energy: -0.000 local terms energy: -159.828781 where: bonds (distance) C4'-P energy: -29.314 bonds (distance) P-C4' energy: -25.189 flat angles C4'-P-C4' energy: -33.800 flat angles P-C4'-P energy: -19.405 tors. eta vs tors. theta energy: -52.121 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -576.187153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.187153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.298496 (E_RNA) where: Base-Base interactions energy: -418.619 where: short stacking energy: -153.450 Base-Backbone interact. energy: -0.001 local terms energy: -157.678587 where: bonds (distance) C4'-P energy: -25.997 bonds (distance) P-C4' energy: -29.714 flat angles C4'-P-C4' energy: -32.074 flat angles P-C4'-P energy: -21.710 tors. eta vs tors. theta energy: -48.184 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -569.306479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.306479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.461204 (E_RNA) where: Base-Base interactions energy: -418.168 where: short stacking energy: -155.200 Base-Backbone interact. energy: 0.254 local terms energy: -151.546670 where: bonds (distance) C4'-P energy: -27.461 bonds (distance) P-C4' energy: -23.883 flat angles C4'-P-C4' energy: -32.024 flat angles P-C4'-P energy: -18.854 tors. eta vs tors. theta energy: -49.325 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -558.566642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.566642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.820783 (E_RNA) where: Base-Base interactions energy: -408.610 where: short stacking energy: -155.201 Base-Backbone interact. energy: -0.001 local terms energy: -150.210515 where: bonds (distance) C4'-P energy: -24.567 bonds (distance) P-C4' energy: -23.419 flat angles C4'-P-C4' energy: -31.747 flat angles P-C4'-P energy: -21.447 tors. eta vs tors. theta energy: -49.031 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: 6 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -545.994953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.994953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.580376 (E_RNA) where: Base-Base interactions energy: -409.797 where: short stacking energy: -151.138 Base-Backbone interact. energy: -0.003 local terms energy: -137.302067 where: bonds (distance) C4'-P energy: -18.862 bonds (distance) P-C4' energy: -21.943 flat angles C4'-P-C4' energy: -25.879 flat angles P-C4'-P energy: -20.837 tors. eta vs tors. theta energy: -49.781 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.522 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -518.166564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.166564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.537579 (E_RNA) where: Base-Base interactions energy: -388.239 where: short stacking energy: -148.440 Base-Backbone interact. energy: -0.133 local terms energy: -132.165616 where: bonds (distance) C4'-P energy: -19.023 bonds (distance) P-C4' energy: -22.499 flat angles C4'-P-C4' energy: -26.018 flat angles P-C4'-P energy: -17.823 tors. eta vs tors. theta energy: -46.803 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: 10, replica: 3 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -481.969107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.969107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.798883 (E_RNA) where: Base-Base interactions energy: -356.659 where: short stacking energy: -125.793 Base-Backbone interact. energy: -0.296 local terms energy: -125.843952 where: bonds (distance) C4'-P energy: -29.576 bonds (distance) P-C4' energy: -25.365 flat angles C4'-P-C4' energy: -23.545 flat angles P-C4'-P energy: -11.647 tors. eta vs tors. theta energy: -35.711 Dist. restrs. and SS energy: 0.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -602.429412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.429412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.517616 (E_RNA) where: Base-Base interactions energy: -434.321 where: short stacking energy: -165.403 Base-Backbone interact. energy: -0.297 local terms energy: -167.899115 where: bonds (distance) C4'-P energy: -28.790 bonds (distance) P-C4' energy: -28.896 flat angles C4'-P-C4' energy: -35.087 flat angles P-C4'-P energy: -23.900 tors. eta vs tors. theta energy: -51.226 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -586.951495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.951495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.145877 (E_RNA) where: Base-Base interactions energy: -430.289 where: short stacking energy: -164.287 Base-Backbone interact. energy: -0.001 local terms energy: -156.855961 where: bonds (distance) C4'-P energy: -22.975 bonds (distance) P-C4' energy: -28.962 flat angles C4'-P-C4' energy: -32.318 flat angles P-C4'-P energy: -21.361 tors. eta vs tors. theta energy: -51.239 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -582.039808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.039808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.410073 (E_RNA) where: Base-Base interactions energy: -427.465 where: short stacking energy: -160.787 Base-Backbone interact. energy: -0.000 local terms energy: -154.944246 where: bonds (distance) C4'-P energy: -29.125 bonds (distance) P-C4' energy: -19.973 flat angles C4'-P-C4' energy: -30.570 flat angles P-C4'-P energy: -26.784 tors. eta vs tors. theta energy: -48.492 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -582.584742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.584742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.811045 (E_RNA) where: Base-Base interactions energy: -422.415 where: short stacking energy: -159.798 Base-Backbone interact. energy: -0.002 local terms energy: -160.393768 where: bonds (distance) C4'-P energy: -25.300 bonds (distance) P-C4' energy: -29.817 flat angles C4'-P-C4' energy: -31.264 flat angles P-C4'-P energy: -24.427 tors. eta vs tors. theta energy: -49.586 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: 2 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -569.686339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.686339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.280564 (E_RNA) where: Base-Base interactions energy: -414.488 where: short stacking energy: -158.044 Base-Backbone interact. energy: -0.576 local terms energy: -155.216615 where: bonds (distance) C4'-P energy: -27.201 bonds (distance) P-C4' energy: -27.461 flat angles C4'-P-C4' energy: -30.092 flat angles P-C4'-P energy: -20.950 tors. eta vs tors. theta energy: -49.513 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -568.753848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.753848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.889751 (E_RNA) where: Base-Base interactions energy: -411.413 where: short stacking energy: -155.511 Base-Backbone interact. energy: -0.123 local terms energy: -157.353432 where: bonds (distance) C4'-P energy: -22.459 bonds (distance) P-C4' energy: -32.885 flat angles C4'-P-C4' energy: -33.225 flat angles P-C4'-P energy: -19.653 tors. eta vs tors. theta energy: -49.132 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -551.680263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.680263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.097725 (E_RNA) where: Base-Base interactions energy: -404.217 where: short stacking energy: -154.591 Base-Backbone interact. energy: -0.002 local terms energy: -148.494484 where: bonds (distance) C4'-P energy: -24.172 bonds (distance) P-C4' energy: -27.446 flat angles C4'-P-C4' energy: -27.347 flat angles P-C4'-P energy: -19.351 tors. eta vs tors. theta energy: -50.179 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.616 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -550.239465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.239465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.500254 (E_RNA) where: Base-Base interactions energy: -412.638 where: short stacking energy: -160.053 Base-Backbone interact. energy: -0.006 local terms energy: -141.286116 where: bonds (distance) C4'-P energy: -22.941 bonds (distance) P-C4' energy: -15.784 flat angles C4'-P-C4' energy: -29.137 flat angles P-C4'-P energy: -23.554 tors. eta vs tors. theta energy: -49.871 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.429 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -492.984319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.984319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.236601 (E_RNA) where: Base-Base interactions energy: -360.922 where: short stacking energy: -126.400 Base-Backbone interact. energy: -1.116 local terms energy: -135.198677 where: bonds (distance) C4'-P energy: -23.187 bonds (distance) P-C4' energy: -27.004 flat angles C4'-P-C4' energy: -26.352 flat angles P-C4'-P energy: -18.735 tors. eta vs tors. theta energy: -39.921 Dist. restrs. and SS energy: 4.252 (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: 9 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -524.960753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.960753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.725565 (E_RNA) where: Base-Base interactions energy: -391.975 where: short stacking energy: -149.592 Base-Backbone interact. energy: -0.113 local terms energy: -133.638133 where: bonds (distance) C4'-P energy: -25.317 bonds (distance) P-C4' energy: -20.210 flat angles C4'-P-C4' energy: -25.897 flat angles P-C4'-P energy: -13.767 tors. eta vs tors. theta energy: -48.447 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: 1, replica: 1 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -596.705876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.705876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.825018 (E_RNA) where: Base-Base interactions energy: -431.833 where: short stacking energy: -167.177 Base-Backbone interact. energy: -0.631 local terms energy: -164.360614 where: bonds (distance) C4'-P energy: -25.483 bonds (distance) P-C4' energy: -30.637 flat angles C4'-P-C4' energy: -33.493 flat angles P-C4'-P energy: -25.148 tors. eta vs tors. theta energy: -49.600 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: 427 Temperature: 0.950000 Total energy: -584.334416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.334416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.469715 (E_RNA) where: Base-Base interactions energy: -426.676 where: short stacking energy: -160.950 Base-Backbone interact. energy: -0.001 local terms energy: -157.793262 where: bonds (distance) C4'-P energy: -27.472 bonds (distance) P-C4' energy: -24.274 flat angles C4'-P-C4' energy: -32.466 flat angles P-C4'-P energy: -22.536 tors. eta vs tors. theta energy: -51.045 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: 5 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -581.803076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.803076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.142289 (E_RNA) where: Base-Base interactions energy: -429.905 where: short stacking energy: -165.705 Base-Backbone interact. energy: -0.415 local terms energy: -151.821740 where: bonds (distance) C4'-P energy: -20.469 bonds (distance) P-C4' energy: -28.721 flat angles C4'-P-C4' energy: -32.262 flat angles P-C4'-P energy: -21.485 tors. eta vs tors. theta energy: -48.885 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -588.538575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.538575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.711917 (E_RNA) where: Base-Base interactions energy: -420.330 where: short stacking energy: -158.382 Base-Backbone interact. energy: -0.000 local terms energy: -168.381723 where: bonds (distance) C4'-P energy: -30.266 bonds (distance) P-C4' energy: -31.557 flat angles C4'-P-C4' energy: -30.720 flat angles P-C4'-P energy: -23.554 tors. eta vs tors. theta energy: -52.285 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: 5, replica: 2 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -564.769252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.769252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.300955 (E_RNA) where: Base-Base interactions energy: -409.061 where: short stacking energy: -157.567 Base-Backbone interact. energy: -0.052 local terms energy: -156.188251 where: bonds (distance) C4'-P energy: -27.217 bonds (distance) P-C4' energy: -25.167 flat angles C4'-P-C4' energy: -32.073 flat angles P-C4'-P energy: -23.178 tors. eta vs tors. theta energy: -48.554 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -577.324658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.324658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.841955 (E_RNA) where: Base-Base interactions energy: -424.922 where: short stacking energy: -167.339 Base-Backbone interact. energy: -0.042 local terms energy: -152.878203 where: bonds (distance) C4'-P energy: -21.523 bonds (distance) P-C4' energy: -19.438 flat angles C4'-P-C4' energy: -34.361 flat angles P-C4'-P energy: -25.463 tors. eta vs tors. theta energy: -52.094 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: 10 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -551.941668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.941668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.135535 (E_RNA) where: Base-Base interactions energy: -414.368 where: short stacking energy: -155.263 Base-Backbone interact. energy: -0.415 local terms energy: -137.352088 where: bonds (distance) C4'-P energy: -22.078 bonds (distance) P-C4' energy: -21.641 flat angles C4'-P-C4' energy: -23.460 flat angles P-C4'-P energy: -22.310 tors. eta vs tors. theta energy: -47.862 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -547.495936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.495936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.212699 (E_RNA) where: Base-Base interactions energy: -402.133 where: short stacking energy: -155.810 Base-Backbone interact. energy: -0.001 local terms energy: -146.078467 where: bonds (distance) C4'-P energy: -23.246 bonds (distance) P-C4' energy: -25.644 flat angles C4'-P-C4' energy: -27.535 flat angles P-C4'-P energy: -22.673 tors. eta vs tors. theta energy: -46.980 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -502.292078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.292078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.547203 (E_RNA) where: Base-Base interactions energy: -376.960 where: short stacking energy: -139.627 Base-Backbone interact. energy: -1.228 local terms energy: -127.359800 where: bonds (distance) C4'-P energy: -16.336 bonds (distance) P-C4' energy: -21.327 flat angles C4'-P-C4' energy: -28.654 flat angles P-C4'-P energy: -19.577 tors. eta vs tors. theta energy: -41.465 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: 10, replica: 9 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -523.752255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.752255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.232059 (E_RNA) where: Base-Base interactions energy: -385.647 where: short stacking energy: -138.013 Base-Backbone interact. energy: -0.193 local terms energy: -138.392938 where: bonds (distance) C4'-P energy: -25.106 bonds (distance) P-C4' energy: -27.506 flat angles C4'-P-C4' energy: -20.767 flat angles P-C4'-P energy: -15.949 tors. eta vs tors. theta energy: -49.065 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -596.113573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.113573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.173128 (E_RNA) where: Base-Base interactions energy: -430.677 where: short stacking energy: -160.839 Base-Backbone interact. energy: -0.003 local terms energy: -165.493328 where: bonds (distance) C4'-P energy: -30.519 bonds (distance) P-C4' energy: -30.818 flat angles C4'-P-C4' energy: -33.218 flat angles P-C4'-P energy: -21.144 tors. eta vs tors. theta energy: -49.794 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: 2, replica: 1 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -586.634762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.634762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.787679 (E_RNA) where: Base-Base interactions energy: -426.959 where: short stacking energy: -156.742 Base-Backbone interact. energy: -0.001 local terms energy: -159.827504 where: bonds (distance) C4'-P energy: -22.926 bonds (distance) P-C4' energy: -29.822 flat angles C4'-P-C4' energy: -34.665 flat angles P-C4'-P energy: -22.165 tors. eta vs tors. theta energy: -50.249 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: 428 Temperature: 1.000000 Total energy: -585.712247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.712247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.923984 (E_RNA) where: Base-Base interactions energy: -427.846 where: short stacking energy: -163.100 Base-Backbone interact. energy: -0.000 local terms energy: -158.078258 where: bonds (distance) C4'-P energy: -21.860 bonds (distance) P-C4' energy: -28.650 flat angles C4'-P-C4' energy: -31.213 flat angles P-C4'-P energy: -27.052 tors. eta vs tors. theta energy: -49.303 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -575.012898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.012898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.416266 (E_RNA) where: Base-Base interactions energy: -420.506 where: short stacking energy: -160.963 Base-Backbone interact. energy: -0.003 local terms energy: -154.907295 where: bonds (distance) C4'-P energy: -23.845 bonds (distance) P-C4' energy: -24.522 flat angles C4'-P-C4' energy: -31.408 flat angles P-C4'-P energy: -26.425 tors. eta vs tors. theta energy: -48.707 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -568.809606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.809606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.968726 (E_RNA) where: Base-Base interactions energy: -419.579 where: short stacking energy: -159.840 Base-Backbone interact. energy: -0.156 local terms energy: -149.233724 where: bonds (distance) C4'-P energy: -20.772 bonds (distance) P-C4' energy: -21.413 flat angles C4'-P-C4' energy: -32.088 flat angles P-C4'-P energy: -23.412 tors. eta vs tors. theta energy: -51.550 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -564.621048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.621048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.938775 (E_RNA) where: Base-Base interactions energy: -418.816 where: short stacking energy: -156.335 Base-Backbone interact. energy: -0.122 local terms energy: -146.000816 where: bonds (distance) C4'-P energy: -18.255 bonds (distance) P-C4' energy: -24.225 flat angles C4'-P-C4' energy: -30.947 flat angles P-C4'-P energy: -23.092 tors. eta vs tors. theta energy: -49.482 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -558.397413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.397413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.900533 (E_RNA) where: Base-Base interactions energy: -409.121 where: short stacking energy: -148.352 Base-Backbone interact. energy: -0.000 local terms energy: -149.779014 where: bonds (distance) C4'-P energy: -23.241 bonds (distance) P-C4' energy: -32.412 flat angles C4'-P-C4' energy: -25.270 flat angles P-C4'-P energy: -20.920 tors. eta vs tors. theta energy: -47.936 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -549.743956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.743956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.970095 (E_RNA) where: Base-Base interactions energy: -406.454 where: short stacking energy: -150.715 Base-Backbone interact. energy: -0.050 local terms energy: -143.930232 where: bonds (distance) C4'-P energy: -24.441 bonds (distance) P-C4' energy: -22.388 flat angles C4'-P-C4' energy: -32.189 flat angles P-C4'-P energy: -13.297 tors. eta vs tors. theta energy: -51.615 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.463 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -522.528926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.528926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.763403 (E_RNA) where: Base-Base interactions energy: -377.437 where: short stacking energy: -138.268 Base-Backbone interact. energy: -0.060 local terms energy: -146.266309 where: bonds (distance) C4'-P energy: -23.233 bonds (distance) P-C4' energy: -26.847 flat angles C4'-P-C4' energy: -30.266 flat angles P-C4'-P energy: -16.836 tors. eta vs tors. theta energy: -49.084 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: 3 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -485.504679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.504679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.228100 (E_RNA) where: Base-Base interactions energy: -354.815 where: short stacking energy: -127.798 Base-Backbone interact. energy: -0.092 local terms energy: -134.321785 where: bonds (distance) C4'-P energy: -23.371 bonds (distance) P-C4' energy: -25.430 flat angles C4'-P-C4' energy: -25.583 flat angles P-C4'-P energy: -22.011 tors. eta vs tors. theta energy: -37.927 Dist. restrs. and SS energy: 3.723 (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: 8 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -598.491723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.491723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.707537 (E_RNA) where: Base-Base interactions energy: -437.283 where: short stacking energy: -168.390 Base-Backbone interact. energy: -0.002 local terms energy: -162.551032 where: bonds (distance) C4'-P energy: -27.664 bonds (distance) P-C4' energy: -22.723 flat angles C4'-P-C4' energy: -35.696 flat angles P-C4'-P energy: -25.818 tors. eta vs tors. theta energy: -50.649 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.128 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -589.264029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.264029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.458869 (E_RNA) where: Base-Base interactions energy: -420.182 where: short stacking energy: -157.120 Base-Backbone interact. energy: -0.002 local terms energy: -169.274775 where: bonds (distance) C4'-P energy: -28.946 bonds (distance) P-C4' energy: -35.252 flat angles C4'-P-C4' energy: -34.383 flat angles P-C4'-P energy: -21.291 tors. eta vs tors. theta energy: -49.402 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -581.685727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.685727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.766695 (E_RNA) where: Base-Base interactions energy: -429.188 where: short stacking energy: -163.091 Base-Backbone interact. energy: -0.042 local terms energy: -152.536673 where: bonds (distance) C4'-P energy: -23.947 bonds (distance) P-C4' energy: -21.596 flat angles C4'-P-C4' energy: -31.723 flat angles P-C4'-P energy: -25.079 tors. eta vs tors. theta energy: -50.192 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -592.110160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.110160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.448923 (E_RNA) where: Base-Base interactions energy: -431.764 where: short stacking energy: -164.423 Base-Backbone interact. energy: -0.000 local terms energy: -160.684480 where: bonds (distance) C4'-P energy: -24.038 bonds (distance) P-C4' energy: -29.615 flat angles C4'-P-C4' energy: -34.910 flat angles P-C4'-P energy: -19.757 tors. eta vs tors. theta energy: -52.364 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -569.562770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.562770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.746371 (E_RNA) where: Base-Base interactions energy: -418.223 where: short stacking energy: -155.202 Base-Backbone interact. energy: -0.013 local terms energy: -151.510152 where: bonds (distance) C4'-P energy: -17.104 bonds (distance) P-C4' energy: -25.899 flat angles C4'-P-C4' energy: -35.422 flat angles P-C4'-P energy: -22.516 tors. eta vs tors. theta energy: -50.570 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -555.990741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.990741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.322953 (E_RNA) where: Base-Base interactions energy: -406.257 where: short stacking energy: -156.391 Base-Backbone interact. energy: -0.001 local terms energy: -150.065324 where: bonds (distance) C4'-P energy: -30.926 bonds (distance) P-C4' energy: -17.634 flat angles C4'-P-C4' energy: -27.299 flat angles P-C4'-P energy: -25.041 tors. eta vs tors. theta energy: -49.165 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -557.863028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.863028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.260155 (E_RNA) where: Base-Base interactions energy: -415.015 where: short stacking energy: -151.947 Base-Backbone interact. energy: -0.001 local terms energy: -143.244617 where: bonds (distance) C4'-P energy: -22.635 bonds (distance) P-C4' energy: -21.594 flat angles C4'-P-C4' energy: -32.778 flat angles P-C4'-P energy: -15.935 tors. eta vs tors. theta energy: -50.303 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: 6 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -547.204910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.204910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.780245 (E_RNA) where: Base-Base interactions energy: -406.704 where: short stacking energy: -153.846 Base-Backbone interact. energy: -0.134 local terms energy: -140.942690 where: bonds (distance) C4'-P energy: -27.771 bonds (distance) P-C4' energy: -16.723 flat angles C4'-P-C4' energy: -30.080 flat angles P-C4'-P energy: -20.179 tors. eta vs tors. theta energy: -46.190 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -528.618986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.618986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.812696 (E_RNA) where: Base-Base interactions energy: -397.761 where: short stacking energy: -146.075 Base-Backbone interact. energy: -0.069 local terms energy: -130.983078 where: bonds (distance) C4'-P energy: -13.468 bonds (distance) P-C4' energy: -27.964 flat angles C4'-P-C4' energy: -27.240 flat angles P-C4'-P energy: -16.653 tors. eta vs tors. theta energy: -45.657 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -473.365340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.365340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.781270 (E_RNA) where: Base-Base interactions energy: -349.980 where: short stacking energy: -125.198 Base-Backbone interact. energy: 1.508 local terms energy: -126.308968 where: bonds (distance) C4'-P energy: -19.994 bonds (distance) P-C4' energy: -28.614 flat angles C4'-P-C4' energy: -24.551 flat angles P-C4'-P energy: -17.301 tors. eta vs tors. theta energy: -35.849 Dist. restrs. and SS energy: 1.416 (S_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: 430 Temperature: 0.900000 Total energy: -611.030430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.030430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.296084 (E_RNA) where: Base-Base interactions energy: -440.730 where: short stacking energy: -171.849 Base-Backbone interact. energy: -0.239 local terms energy: -170.327826 where: bonds (distance) C4'-P energy: -29.041 bonds (distance) P-C4' energy: -27.289 flat angles C4'-P-C4' energy: -32.890 flat angles P-C4'-P energy: -28.004 tors. eta vs tors. theta energy: -53.104 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -591.215387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.215387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.447145 (E_RNA) where: Base-Base interactions energy: -429.953 where: short stacking energy: -157.831 Base-Backbone interact. energy: -0.002 local terms energy: -162.259969 where: bonds (distance) C4'-P energy: -28.716 bonds (distance) P-C4' energy: -26.424 flat angles C4'-P-C4' energy: -29.889 flat angles P-C4'-P energy: -26.316 tors. eta vs tors. theta energy: -50.916 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.768 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -585.032665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.032665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.375378 (E_RNA) where: Base-Base interactions energy: -427.736 where: short stacking energy: -162.713 Base-Backbone interact. energy: -0.001 local terms energy: -157.638284 where: bonds (distance) C4'-P energy: -27.705 bonds (distance) P-C4' energy: -30.727 flat angles C4'-P-C4' energy: -30.501 flat angles P-C4'-P energy: -20.098 tors. eta vs tors. theta energy: -48.606 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: 1 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -582.018901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.018901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.363900 (E_RNA) where: Base-Base interactions energy: -425.771 where: short stacking energy: -162.736 Base-Backbone interact. energy: -0.001 local terms energy: -156.591800 where: bonds (distance) C4'-P energy: -26.860 bonds (distance) P-C4' energy: -21.142 flat angles C4'-P-C4' energy: -34.402 flat angles P-C4'-P energy: -23.277 tors. eta vs tors. theta energy: -50.910 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: 5, replica: 10 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -574.409827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.409827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.571118 (E_RNA) where: Base-Base interactions energy: -417.792 where: short stacking energy: -152.582 Base-Backbone interact. energy: -0.009 local terms energy: -158.178074 where: bonds (distance) C4'-P energy: -25.902 bonds (distance) P-C4' energy: -26.839 flat angles C4'-P-C4' energy: -32.692 flat angles P-C4'-P energy: -21.572 tors. eta vs tors. theta energy: -51.173 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.409 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -564.366469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.366469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.943318 (E_RNA) where: Base-Base interactions energy: -408.956 where: short stacking energy: -154.412 Base-Backbone interact. energy: -0.001 local terms energy: -155.986456 where: bonds (distance) C4'-P energy: -27.047 bonds (distance) P-C4' energy: -29.414 flat angles C4'-P-C4' energy: -29.171 flat angles P-C4'-P energy: -23.541 tors. eta vs tors. theta energy: -46.814 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -546.921866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.921866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.514542 (E_RNA) where: Base-Base interactions energy: -392.428 where: short stacking energy: -150.532 Base-Backbone interact. energy: -0.001 local terms energy: -155.085818 where: bonds (distance) C4'-P energy: -27.006 bonds (distance) P-C4' energy: -27.302 flat angles C4'-P-C4' energy: -30.884 flat angles P-C4'-P energy: -19.221 tors. eta vs tors. theta energy: -50.673 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: 2 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -546.862727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.862727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.426490 (E_RNA) where: Base-Base interactions energy: -408.726 where: short stacking energy: -154.796 Base-Backbone interact. energy: -0.001 local terms energy: -138.699788 where: bonds (distance) C4'-P energy: -26.554 bonds (distance) P-C4' energy: -19.673 flat angles C4'-P-C4' energy: -27.061 flat angles P-C4'-P energy: -17.622 tors. eta vs tors. theta energy: -47.789 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: 430 Temperature: 1.300000 Total energy: -533.161317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.161317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.735566 (E_RNA) where: Base-Base interactions energy: -401.659 where: short stacking energy: -154.711 Base-Backbone interact. energy: -0.586 local terms energy: -131.490766 where: bonds (distance) C4'-P energy: -18.838 bonds (distance) P-C4' energy: -20.135 flat angles C4'-P-C4' energy: -27.494 flat angles P-C4'-P energy: -19.830 tors. eta vs tors. theta energy: -45.194 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -468.989286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.989286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.645771 (E_RNA) where: Base-Base interactions energy: -353.755 where: short stacking energy: -131.833 Base-Backbone interact. energy: 2.049 local terms energy: -117.939926 where: bonds (distance) C4'-P energy: -16.336 bonds (distance) P-C4' energy: -22.663 flat angles C4'-P-C4' energy: -28.811 flat angles P-C4'-P energy: -14.594 tors. eta vs tors. theta energy: -35.536 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: 4 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -604.148087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.148087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.292886 (E_RNA) where: Base-Base interactions energy: -437.166 where: short stacking energy: -166.850 Base-Backbone interact. energy: -0.006 local terms energy: -167.121557 where: bonds (distance) C4'-P energy: -30.574 bonds (distance) P-C4' energy: -28.662 flat angles C4'-P-C4' energy: -33.354 flat angles P-C4'-P energy: -24.468 tors. eta vs tors. theta energy: -50.063 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -594.088631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.088631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.252375 (E_RNA) where: Base-Base interactions energy: -429.596 where: short stacking energy: -167.180 Base-Backbone interact. energy: -0.001 local terms energy: -164.655569 where: bonds (distance) C4'-P energy: -28.641 bonds (distance) P-C4' energy: -27.861 flat angles C4'-P-C4' energy: -32.526 flat angles P-C4'-P energy: -26.928 tors. eta vs tors. theta energy: -48.699 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -582.450442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.450442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.575616 (E_RNA) where: Base-Base interactions energy: -424.116 where: short stacking energy: -160.031 Base-Backbone interact. energy: -0.001 local terms energy: -158.458514 where: bonds (distance) C4'-P energy: -30.845 bonds (distance) P-C4' energy: -26.180 flat angles C4'-P-C4' energy: -28.513 flat angles P-C4'-P energy: -22.707 tors. eta vs tors. theta energy: -50.214 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -579.078653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.078653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.398227 (E_RNA) where: Base-Base interactions energy: -427.892 where: short stacking energy: -163.360 Base-Backbone interact. energy: -0.004 local terms energy: -151.501825 where: bonds (distance) C4'-P energy: -18.924 bonds (distance) P-C4' energy: -25.189 flat angles C4'-P-C4' energy: -29.444 flat angles P-C4'-P energy: -24.743 tors. eta vs tors. theta energy: -53.201 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -587.276621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.276621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.545026 (E_RNA) where: Base-Base interactions energy: -432.615 where: short stacking energy: -162.505 Base-Backbone interact. energy: -0.002 local terms energy: -154.928712 where: bonds (distance) C4'-P energy: -28.429 bonds (distance) P-C4' energy: -20.190 flat angles C4'-P-C4' energy: -32.140 flat angles P-C4'-P energy: -25.170 tors. eta vs tors. theta energy: -48.999 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -563.487438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.487438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.879727 (E_RNA) where: Base-Base interactions energy: -410.317 where: short stacking energy: -160.058 Base-Backbone interact. energy: -0.002 local terms energy: -153.561394 where: bonds (distance) C4'-P energy: -25.481 bonds (distance) P-C4' energy: -29.758 flat angles C4'-P-C4' energy: -27.384 flat angles P-C4'-P energy: -21.040 tors. eta vs tors. theta energy: -49.898 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -562.725685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.725685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.346016 (E_RNA) where: Base-Base interactions energy: -412.332 where: short stacking energy: -150.416 Base-Backbone interact. energy: -0.158 local terms energy: -151.105910 where: bonds (distance) C4'-P energy: -27.328 bonds (distance) P-C4' energy: -29.271 flat angles C4'-P-C4' energy: -26.048 flat angles P-C4'-P energy: -19.590 tors. eta vs tors. theta energy: -48.869 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.250 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -544.498882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.498882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.931760 (E_RNA) where: Base-Base interactions energy: -398.230 where: short stacking energy: -145.024 Base-Backbone interact. energy: -0.023 local terms energy: -146.678394 where: bonds (distance) C4'-P energy: -24.950 bonds (distance) P-C4' energy: -21.469 flat angles C4'-P-C4' energy: -30.116 flat angles P-C4'-P energy: -25.237 tors. eta vs tors. theta energy: -44.906 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: 9 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -536.219299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.219299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.650333 (E_RNA) where: Base-Base interactions energy: -392.655 where: short stacking energy: -148.986 Base-Backbone interact. energy: -0.034 local terms energy: -143.961070 where: bonds (distance) C4'-P energy: -20.476 bonds (distance) P-C4' energy: -31.047 flat angles C4'-P-C4' energy: -28.463 flat angles P-C4'-P energy: -19.203 tors. eta vs tors. theta energy: -44.772 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -479.408503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.408503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.091112 (E_RNA) where: Base-Base interactions energy: -363.274 where: short stacking energy: -126.703 Base-Backbone interact. energy: 1.169 local terms energy: -117.986379 where: bonds (distance) C4'-P energy: -15.004 bonds (distance) P-C4' energy: -20.390 flat angles C4'-P-C4' energy: -24.022 flat angles P-C4'-P energy: -19.256 tors. eta vs tors. theta energy: -39.316 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -605.189743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.189743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.482254 (E_RNA) where: Base-Base interactions energy: -438.383 where: short stacking energy: -166.018 Base-Backbone interact. energy: -0.016 local terms energy: -167.083249 where: bonds (distance) C4'-P energy: -28.250 bonds (distance) P-C4' energy: -32.556 flat angles C4'-P-C4' energy: -32.917 flat angles P-C4'-P energy: -23.486 tors. eta vs tors. theta energy: -49.874 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -590.182356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.182356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.425925 (E_RNA) where: Base-Base interactions energy: -426.934 where: short stacking energy: -164.785 Base-Backbone interact. energy: -0.002 local terms energy: -163.489805 where: bonds (distance) C4'-P energy: -27.936 bonds (distance) P-C4' energy: -25.471 flat angles C4'-P-C4' energy: -35.010 flat angles P-C4'-P energy: -24.550 tors. eta vs tors. theta energy: -50.522 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: 10 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -586.855523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.855523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.171596 (E_RNA) where: Base-Base interactions energy: -424.956 where: short stacking energy: -161.013 Base-Backbone interact. energy: -0.004 local terms energy: -162.671072 where: bonds (distance) C4'-P energy: -27.405 bonds (distance) P-C4' energy: -31.808 flat angles C4'-P-C4' energy: -29.084 flat angles P-C4'-P energy: -22.631 tors. eta vs tors. theta energy: -51.742 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.460 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -587.771524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.771524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.896553 (E_RNA) where: Base-Base interactions energy: -426.340 where: short stacking energy: -161.981 Base-Backbone interact. energy: -0.001 local terms energy: -161.555164 where: bonds (distance) C4'-P energy: -27.868 bonds (distance) P-C4' energy: -25.522 flat angles C4'-P-C4' energy: -31.877 flat angles P-C4'-P energy: -26.402 tors. eta vs tors. theta energy: -49.886 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -572.835835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.835835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.308081 (E_RNA) where: Base-Base interactions energy: -419.654 where: short stacking energy: -164.267 Base-Backbone interact. energy: -0.001 local terms energy: -153.652619 where: bonds (distance) C4'-P energy: -22.867 bonds (distance) P-C4' energy: -30.147 flat angles C4'-P-C4' energy: -30.923 flat angles P-C4'-P energy: -21.891 tors. eta vs tors. theta energy: -47.826 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: 6 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -568.021644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.021644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.202601 (E_RNA) where: Base-Base interactions energy: -408.473 where: short stacking energy: -156.875 Base-Backbone interact. energy: -0.160 local terms energy: -159.569314 where: bonds (distance) C4'-P energy: -26.533 bonds (distance) P-C4' energy: -30.604 flat angles C4'-P-C4' energy: -29.292 flat angles P-C4'-P energy: -24.680 tors. eta vs tors. theta energy: -48.461 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -561.738499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.738499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.051973 (E_RNA) where: Base-Base interactions energy: -411.902 where: short stacking energy: -157.309 Base-Backbone interact. energy: -0.001 local terms energy: -150.149135 where: bonds (distance) C4'-P energy: -28.200 bonds (distance) P-C4' energy: -24.659 flat angles C4'-P-C4' energy: -26.612 flat angles P-C4'-P energy: -22.131 tors. eta vs tors. theta energy: -48.547 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -541.233497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.233497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.612327 (E_RNA) where: Base-Base interactions energy: -413.306 where: short stacking energy: -157.135 Base-Backbone interact. energy: -0.002 local terms energy: -132.987698 where: bonds (distance) C4'-P energy: -16.518 bonds (distance) P-C4' energy: -28.042 flat angles C4'-P-C4' energy: -24.544 flat angles P-C4'-P energy: -13.980 tors. eta vs tors. theta energy: -49.904 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.684 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -537.547490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.547490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.828929 (E_RNA) where: Base-Base interactions energy: -398.457 where: short stacking energy: -149.008 Base-Backbone interact. energy: -0.002 local terms energy: -139.369493 where: bonds (distance) C4'-P energy: -24.510 bonds (distance) P-C4' energy: -21.075 flat angles C4'-P-C4' energy: -26.087 flat angles P-C4'-P energy: -20.221 tors. eta vs tors. theta energy: -47.477 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: 3 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -476.022109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.022109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.231142 (E_RNA) where: Base-Base interactions energy: -344.916 where: short stacking energy: -137.862 Base-Backbone interact. energy: -0.115 local terms energy: -135.200915 where: bonds (distance) C4'-P energy: -20.638 bonds (distance) P-C4' energy: -27.712 flat angles C4'-P-C4' energy: -29.773 flat angles P-C4'-P energy: -18.786 tors. eta vs tors. theta energy: -38.292 Dist. restrs. and SS energy: 4.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -600.590975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.590975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.664791 (E_RNA) where: Base-Base interactions energy: -428.566 where: short stacking energy: -161.214 Base-Backbone interact. energy: -0.000 local terms energy: -172.098797 where: bonds (distance) C4'-P energy: -27.514 bonds (distance) P-C4' energy: -31.343 flat angles C4'-P-C4' energy: -32.670 flat angles P-C4'-P energy: -28.904 tors. eta vs tors. theta energy: -51.667 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -592.655993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.655993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.747825 (E_RNA) where: Base-Base interactions energy: -425.717 where: short stacking energy: -164.163 Base-Backbone interact. energy: -0.576 local terms energy: -166.454876 where: bonds (distance) C4'-P energy: -28.852 bonds (distance) P-C4' energy: -32.741 flat angles C4'-P-C4' energy: -31.623 flat angles P-C4'-P energy: -22.966 tors. eta vs tors. theta energy: -50.272 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -597.380835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.380835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.684634 (E_RNA) where: Base-Base interactions energy: -433.528 where: short stacking energy: -165.395 Base-Backbone interact. energy: -0.000 local terms energy: -164.156533 where: bonds (distance) C4'-P energy: -27.042 bonds (distance) P-C4' energy: -30.896 flat angles C4'-P-C4' energy: -31.420 flat angles P-C4'-P energy: -22.253 tors. eta vs tors. theta energy: -52.545 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -591.847857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.847857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.152324 (E_RNA) where: Base-Base interactions energy: -428.893 where: short stacking energy: -164.372 Base-Backbone interact. energy: -0.000 local terms energy: -163.259262 where: bonds (distance) C4'-P energy: -29.608 bonds (distance) P-C4' energy: -28.248 flat angles C4'-P-C4' energy: -30.510 flat angles P-C4'-P energy: -23.627 tors. eta vs tors. theta energy: -51.265 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -580.816608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.816608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.083245 (E_RNA) where: Base-Base interactions energy: -425.229 where: short stacking energy: -163.852 Base-Backbone interact. energy: -0.002 local terms energy: -155.852195 where: bonds (distance) C4'-P energy: -27.747 bonds (distance) P-C4' energy: -18.835 flat angles C4'-P-C4' energy: -33.268 flat angles P-C4'-P energy: -25.847 tors. eta vs tors. theta energy: -50.155 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -566.829802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.829802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.344270 (E_RNA) where: Base-Base interactions energy: -410.429 where: short stacking energy: -158.079 Base-Backbone interact. energy: -0.003 local terms energy: -156.912371 where: bonds (distance) C4'-P energy: -25.050 bonds (distance) P-C4' energy: -26.998 flat angles C4'-P-C4' energy: -32.684 flat angles P-C4'-P energy: -23.072 tors. eta vs tors. theta energy: -49.108 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -559.176403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.176403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.501896 (E_RNA) where: Base-Base interactions energy: -408.484 where: short stacking energy: -151.705 Base-Backbone interact. energy: -0.024 local terms energy: -150.993375 where: bonds (distance) C4'-P energy: -28.805 bonds (distance) P-C4' energy: -22.737 flat angles C4'-P-C4' energy: -28.960 flat angles P-C4'-P energy: -20.014 tors. eta vs tors. theta energy: -50.477 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -530.403373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.403373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.549576 (E_RNA) where: Base-Base interactions energy: -394.508 where: short stacking energy: -148.986 Base-Backbone interact. energy: 1.276 local terms energy: -137.519733 where: bonds (distance) C4'-P energy: -25.084 bonds (distance) P-C4' energy: -23.054 flat angles C4'-P-C4' energy: -25.775 flat angles P-C4'-P energy: -17.880 tors. eta vs tors. theta energy: -45.727 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.202 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -527.246527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.246527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.073394 (E_RNA) where: Base-Base interactions energy: -406.496 where: short stacking energy: -157.596 Base-Backbone interact. energy: -0.606 local terms energy: -121.624545 where: bonds (distance) C4'-P energy: -13.893 bonds (distance) P-C4' energy: -14.342 flat angles C4'-P-C4' energy: -22.603 flat angles P-C4'-P energy: -23.176 tors. eta vs tors. theta energy: -47.611 Dist. restrs. and SS energy: 0.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.654 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -473.724197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.724197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.169577 (E_RNA) where: Base-Base interactions energy: -339.672 where: short stacking energy: -116.671 Base-Backbone interact. energy: 1.283 local terms energy: -137.781308 where: bonds (distance) C4'-P energy: -26.641 bonds (distance) P-C4' energy: -27.274 flat angles C4'-P-C4' energy: -29.309 flat angles P-C4'-P energy: -18.868 tors. eta vs tors. theta energy: -35.688 Dist. restrs. and SS energy: 2.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -600.245958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.245958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.518761 (E_RNA) where: Base-Base interactions energy: -439.175 where: short stacking energy: -166.071 Base-Backbone interact. energy: -0.001 local terms energy: -161.342064 where: bonds (distance) C4'-P energy: -29.220 bonds (distance) P-C4' energy: -29.886 flat angles C4'-P-C4' energy: -28.420 flat angles P-C4'-P energy: -24.499 tors. eta vs tors. theta energy: -49.317 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -590.869291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.869291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.078576 (E_RNA) where: Base-Base interactions energy: -432.657 where: short stacking energy: -165.752 Base-Backbone interact. energy: -0.001 local terms energy: -158.419955 where: bonds (distance) C4'-P energy: -24.815 bonds (distance) P-C4' energy: -25.803 flat angles C4'-P-C4' energy: -32.584 flat angles P-C4'-P energy: -22.536 tors. eta vs tors. theta energy: -52.682 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -591.110252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.110252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.269034 (E_RNA) where: Base-Base interactions energy: -434.809 where: short stacking energy: -161.907 Base-Backbone interact. energy: -0.002 local terms energy: -156.458819 where: bonds (distance) C4'-P energy: -20.889 bonds (distance) P-C4' energy: -23.595 flat angles C4'-P-C4' energy: -35.296 flat angles P-C4'-P energy: -24.509 tors. eta vs tors. theta energy: -52.170 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -585.426878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.426878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.746287 (E_RNA) where: Base-Base interactions energy: -437.527 where: short stacking energy: -169.292 Base-Backbone interact. energy: -0.002 local terms energy: -148.217575 where: bonds (distance) C4'-P energy: -26.810 bonds (distance) P-C4' energy: -27.044 flat angles C4'-P-C4' energy: -29.762 flat angles P-C4'-P energy: -15.654 tors. eta vs tors. theta energy: -48.948 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -574.699348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.699348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.915035 (E_RNA) where: Base-Base interactions energy: -424.231 where: short stacking energy: -165.634 Base-Backbone interact. energy: -0.001 local terms energy: -150.955638 where: bonds (distance) C4'-P energy: -24.791 bonds (distance) P-C4' energy: -20.708 flat angles C4'-P-C4' energy: -30.091 flat angles P-C4'-P energy: -26.734 tors. eta vs tors. theta energy: -48.632 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.273 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -560.853397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.853397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.001936 (E_RNA) where: Base-Base interactions energy: -403.412 where: short stacking energy: -147.675 Base-Backbone interact. energy: -0.001 local terms energy: -157.588736 where: bonds (distance) C4'-P energy: -22.973 bonds (distance) P-C4' energy: -26.928 flat angles C4'-P-C4' energy: -30.076 flat angles P-C4'-P energy: -25.869 tors. eta vs tors. theta energy: -51.743 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -547.216511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.216511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.504847 (E_RNA) where: Base-Base interactions energy: -399.970 where: short stacking energy: -151.735 Base-Backbone interact. energy: -0.257 local terms energy: -147.278721 where: bonds (distance) C4'-P energy: -23.659 bonds (distance) P-C4' energy: -19.169 flat angles C4'-P-C4' energy: -32.446 flat angles P-C4'-P energy: -25.674 tors. eta vs tors. theta energy: -46.330 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: 434 Temperature: 1.250000 Total energy: -533.766323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.766323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.042870 (E_RNA) where: Base-Base interactions energy: -400.233 where: short stacking energy: -148.714 Base-Backbone interact. energy: -0.003 local terms energy: -133.806673 where: bonds (distance) C4'-P energy: -20.592 bonds (distance) P-C4' energy: -20.263 flat angles C4'-P-C4' energy: -29.584 flat angles P-C4'-P energy: -14.312 tors. eta vs tors. theta energy: -49.055 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -541.284209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.284209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.690825 (E_RNA) where: Base-Base interactions energy: -392.251 where: short stacking energy: -142.512 Base-Backbone interact. energy: -0.001 local terms energy: -152.287405 where: bonds (distance) C4'-P energy: -24.489 bonds (distance) P-C4' energy: -32.368 flat angles C4'-P-C4' energy: -27.822 flat angles P-C4'-P energy: -21.666 tors. eta vs tors. theta energy: -45.941 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.848 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -483.177189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.177189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.799106 (E_RNA) where: Base-Base interactions energy: -361.255 where: short stacking energy: -129.568 Base-Backbone interact. energy: -0.635 local terms energy: -123.908688 where: bonds (distance) C4'-P energy: -22.222 bonds (distance) P-C4' energy: -25.675 flat angles C4'-P-C4' energy: -25.486 flat angles P-C4'-P energy: -14.339 tors. eta vs tors. theta energy: -36.186 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: 8 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -593.584899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.584899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.031376 (E_RNA) where: Base-Base interactions energy: -429.553 where: short stacking energy: -162.976 Base-Backbone interact. energy: -0.020 local terms energy: -164.458177 where: bonds (distance) C4'-P energy: -30.461 bonds (distance) P-C4' energy: -24.571 flat angles C4'-P-C4' energy: -35.273 flat angles P-C4'-P energy: -24.558 tors. eta vs tors. theta energy: -49.595 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -585.381081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.381081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.571370 (E_RNA) where: Base-Base interactions energy: -420.304 where: short stacking energy: -162.112 Base-Backbone interact. energy: -0.002 local terms energy: -165.899958 where: bonds (distance) C4'-P energy: -29.742 bonds (distance) P-C4' energy: -33.347 flat angles C4'-P-C4' energy: -27.381 flat angles P-C4'-P energy: -27.593 tors. eta vs tors. theta energy: -47.837 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.635 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -590.039822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.039822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.434518 (E_RNA) where: Base-Base interactions energy: -426.326 where: short stacking energy: -163.992 Base-Backbone interact. energy: -0.001 local terms energy: -164.107086 where: bonds (distance) C4'-P energy: -28.470 bonds (distance) P-C4' energy: -29.808 flat angles C4'-P-C4' energy: -32.263 flat angles P-C4'-P energy: -23.311 tors. eta vs tors. theta energy: -50.256 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: 4, replica: 1 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -585.799902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.799902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.023885 (E_RNA) where: Base-Base interactions energy: -426.470 where: short stacking energy: -168.010 Base-Backbone interact. energy: -0.001 local terms energy: -159.553799 where: bonds (distance) C4'-P energy: -30.204 bonds (distance) P-C4' energy: -24.535 flat angles C4'-P-C4' energy: -31.798 flat angles P-C4'-P energy: -21.212 tors. eta vs tors. theta energy: -51.806 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -582.092719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.092719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.216111 (E_RNA) where: Base-Base interactions energy: -432.822 where: short stacking energy: -166.857 Base-Backbone interact. energy: -0.001 local terms energy: -149.649352 where: bonds (distance) C4'-P energy: -19.832 bonds (distance) P-C4' energy: -25.104 flat angles C4'-P-C4' energy: -30.019 flat angles P-C4'-P energy: -25.262 tors. eta vs tors. theta energy: -49.433 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.256 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -561.119608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.119608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.667755 (E_RNA) where: Base-Base interactions energy: -410.548 where: short stacking energy: -148.430 Base-Backbone interact. energy: -0.001 local terms energy: -151.118222 where: bonds (distance) C4'-P energy: -25.726 bonds (distance) P-C4' energy: -24.000 flat angles C4'-P-C4' energy: -29.391 flat angles P-C4'-P energy: -23.376 tors. eta vs tors. theta energy: -48.625 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -549.340851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.340851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.560971 (E_RNA) where: Base-Base interactions energy: -396.305 where: short stacking energy: -151.772 Base-Backbone interact. energy: -0.774 local terms energy: -153.482896 where: bonds (distance) C4'-P energy: -30.680 bonds (distance) P-C4' energy: -25.016 flat angles C4'-P-C4' energy: -29.881 flat angles P-C4'-P energy: -20.456 tors. eta vs tors. theta energy: -47.450 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: 435 Temperature: 1.250000 Total energy: -549.011399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.011399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.376901 (E_RNA) where: Base-Base interactions energy: -400.113 where: short stacking energy: -153.667 Base-Backbone interact. energy: -0.001 local terms energy: -149.263019 where: bonds (distance) C4'-P energy: -22.785 bonds (distance) P-C4' energy: -27.045 flat angles C4'-P-C4' energy: -29.722 flat angles P-C4'-P energy: -21.145 tors. eta vs tors. theta energy: -48.566 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -533.257284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.257284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.532756 (E_RNA) where: Base-Base interactions energy: -389.818 where: short stacking energy: -150.136 Base-Backbone interact. energy: -0.003 local terms energy: -144.358423 where: bonds (distance) C4'-P energy: -18.956 bonds (distance) P-C4' energy: -28.497 flat angles C4'-P-C4' energy: -30.756 flat angles P-C4'-P energy: -19.000 tors. eta vs tors. theta energy: -47.148 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.646 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -485.882321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.882321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.357703 (E_RNA) where: Base-Base interactions energy: -371.881 where: short stacking energy: -130.684 Base-Backbone interact. energy: -0.196 local terms energy: -117.280260 where: bonds (distance) C4'-P energy: -14.534 bonds (distance) P-C4' energy: -16.331 flat angles C4'-P-C4' energy: -28.890 flat angles P-C4'-P energy: -17.074 tors. eta vs tors. theta energy: -40.452 Dist. restrs. and SS energy: 3.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -596.596093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.596093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.747091 (E_RNA) where: Base-Base interactions energy: -434.264 where: short stacking energy: -164.201 Base-Backbone interact. energy: -0.000 local terms energy: -162.483342 where: bonds (distance) C4'-P energy: -26.649 bonds (distance) P-C4' energy: -26.328 flat angles C4'-P-C4' energy: -32.264 flat angles P-C4'-P energy: -26.358 tors. eta vs tors. theta energy: -50.884 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -594.804325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.804325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.132518 (E_RNA) where: Base-Base interactions energy: -438.654 where: short stacking energy: -169.955 Base-Backbone interact. energy: -0.003 local terms energy: -156.668925 where: bonds (distance) C4'-P energy: -26.548 bonds (distance) P-C4' energy: -25.095 flat angles C4'-P-C4' energy: -30.546 flat angles P-C4'-P energy: -24.138 tors. eta vs tors. theta energy: -50.342 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.193 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -588.687964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.687964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.165282 (E_RNA) where: Base-Base interactions energy: -424.115 where: short stacking energy: -161.721 Base-Backbone interact. energy: -0.041 local terms energy: -165.009480 where: bonds (distance) C4'-P energy: -25.249 bonds (distance) P-C4' energy: -28.932 flat angles C4'-P-C4' energy: -34.043 flat angles P-C4'-P energy: -25.149 tors. eta vs tors. theta energy: -51.637 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: 1 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -584.735136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.735136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.396456 (E_RNA) where: Base-Base interactions energy: -414.510 where: short stacking energy: -161.796 Base-Backbone interact. energy: -0.009 local terms energy: -170.877382 where: bonds (distance) C4'-P energy: -27.577 bonds (distance) P-C4' energy: -32.393 flat angles C4'-P-C4' energy: -31.740 flat angles P-C4'-P energy: -25.991 tors. eta vs tors. theta energy: -53.177 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -573.070268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.070268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.349715 (E_RNA) where: Base-Base interactions energy: -413.841 where: short stacking energy: -160.030 Base-Backbone interact. energy: -0.001 local terms energy: -161.210033 where: bonds (distance) C4'-P energy: -27.883 bonds (distance) P-C4' energy: -29.413 flat angles C4'-P-C4' energy: -32.549 flat angles P-C4'-P energy: -22.424 tors. eta vs tors. theta energy: -48.941 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.702 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -563.049963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.049963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.362503 (E_RNA) where: Base-Base interactions energy: -420.465 where: short stacking energy: -159.318 Base-Backbone interact. energy: -0.001 local terms energy: -142.896439 where: bonds (distance) C4'-P energy: -22.919 bonds (distance) P-C4' energy: -22.731 flat angles C4'-P-C4' energy: -29.287 flat angles P-C4'-P energy: -17.785 tors. eta vs tors. theta energy: -50.175 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: 2 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -554.922853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.922853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.140216 (E_RNA) where: Base-Base interactions energy: -404.704 where: short stacking energy: -155.275 Base-Backbone interact. energy: -0.003 local terms energy: -150.433364 where: bonds (distance) C4'-P energy: -25.512 bonds (distance) P-C4' energy: -29.530 flat angles C4'-P-C4' energy: -23.638 flat angles P-C4'-P energy: -21.327 tors. eta vs tors. theta energy: -50.426 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: 5 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -539.763767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.763767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.088247 (E_RNA) where: Base-Base interactions energy: -392.624 where: short stacking energy: -148.861 Base-Backbone interact. energy: -0.001 local terms energy: -148.785671 where: bonds (distance) C4'-P energy: -24.709 bonds (distance) P-C4' energy: -21.630 flat angles C4'-P-C4' energy: -31.118 flat angles P-C4'-P energy: -22.751 tors. eta vs tors. theta energy: -48.577 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.322 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -492.517737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.517737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.065155 (E_RNA) where: Base-Base interactions energy: -377.992 where: short stacking energy: -129.700 Base-Backbone interact. energy: 8.219 local terms energy: -123.292216 where: bonds (distance) C4'-P energy: -26.690 bonds (distance) P-C4' energy: -20.578 flat angles C4'-P-C4' energy: -24.882 flat angles P-C4'-P energy: -10.472 tors. eta vs tors. theta energy: -40.670 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -515.538581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.538581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.436906 (E_RNA) where: Base-Base interactions energy: -383.316 where: short stacking energy: -142.606 Base-Backbone interact. energy: -0.002 local terms energy: -134.062438 where: bonds (distance) C4'-P energy: -24.755 bonds (distance) P-C4' energy: -14.989 flat angles C4'-P-C4' energy: -29.770 flat angles P-C4'-P energy: -16.886 tors. eta vs tors. theta energy: -47.662 Dist. restrs. and SS energy: 0.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.944 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -589.864421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.864421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.129588 (E_RNA) where: Base-Base interactions energy: -431.121 where: short stacking energy: -164.757 Base-Backbone interact. energy: -0.001 local terms energy: -159.008029 where: bonds (distance) C4'-P energy: -24.447 bonds (distance) P-C4' energy: -32.779 flat angles C4'-P-C4' energy: -29.106 flat angles P-C4'-P energy: -23.951 tors. eta vs tors. theta energy: -48.726 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -596.724374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.724374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.014799 (E_RNA) where: Base-Base interactions energy: -430.887 where: short stacking energy: -164.190 Base-Backbone interact. energy: -0.001 local terms energy: -166.126623 where: bonds (distance) C4'-P energy: -27.656 bonds (distance) P-C4' energy: -32.100 flat angles C4'-P-C4' energy: -30.735 flat angles P-C4'-P energy: -25.540 tors. eta vs tors. theta energy: -50.095 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -580.519596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.519596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.820508 (E_RNA) where: Base-Base interactions energy: -424.078 where: short stacking energy: -160.802 Base-Backbone interact. energy: -0.240 local terms energy: -157.465062 where: bonds (distance) C4'-P energy: -32.660 bonds (distance) P-C4' energy: -24.287 flat angles C4'-P-C4' energy: -29.543 flat angles P-C4'-P energy: -21.312 tors. eta vs tors. theta energy: -49.663 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.962 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -580.391595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.391595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.511344 (E_RNA) where: Base-Base interactions energy: -432.239 where: short stacking energy: -165.330 Base-Backbone interact. energy: -0.002 local terms energy: -148.270839 where: bonds (distance) C4'-P energy: -26.181 bonds (distance) P-C4' energy: -18.759 flat angles C4'-P-C4' energy: -29.052 flat angles P-C4'-P energy: -24.687 tors. eta vs tors. theta energy: -49.592 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -574.735964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.735964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.953818 (E_RNA) where: Base-Base interactions energy: -419.530 where: short stacking energy: -159.345 Base-Backbone interact. energy: -0.042 local terms energy: -155.382026 where: bonds (distance) C4'-P energy: -26.064 bonds (distance) P-C4' energy: -23.960 flat angles C4'-P-C4' energy: -32.386 flat angles P-C4'-P energy: -24.660 tors. eta vs tors. theta energy: -48.312 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -550.288243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.288243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.592917 (E_RNA) where: Base-Base interactions energy: -408.839 where: short stacking energy: -153.065 Base-Backbone interact. energy: -0.000 local terms energy: -141.979868 where: bonds (distance) C4'-P energy: -17.103 bonds (distance) P-C4' energy: -29.238 flat angles C4'-P-C4' energy: -29.992 flat angles P-C4'-P energy: -19.349 tors. eta vs tors. theta energy: -46.297 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.227 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -555.015769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.015769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.112944 (E_RNA) where: Base-Base interactions energy: -409.531 where: short stacking energy: -152.677 Base-Backbone interact. energy: -0.048 local terms energy: -145.534026 where: bonds (distance) C4'-P energy: -17.796 bonds (distance) P-C4' energy: -24.114 flat angles C4'-P-C4' energy: -31.705 flat angles P-C4'-P energy: -20.859 tors. eta vs tors. theta energy: -51.060 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: 3 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -505.110711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.110711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.406501 (E_RNA) where: Base-Base interactions energy: -370.975 where: short stacking energy: -130.214 Base-Backbone interact. energy: 1.576 local terms energy: -137.007672 where: bonds (distance) C4'-P energy: -19.255 bonds (distance) P-C4' energy: -31.210 flat angles C4'-P-C4' energy: -25.907 flat angles P-C4'-P energy: -21.123 tors. eta vs tors. theta energy: -39.512 Dist. restrs. and SS energy: 1.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -521.664237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.664237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.151352 (E_RNA) where: Base-Base interactions energy: -390.416 where: short stacking energy: -145.348 Base-Backbone interact. energy: -0.002 local terms energy: -131.982172 where: bonds (distance) C4'-P energy: -22.802 bonds (distance) P-C4' energy: -16.850 flat angles C4'-P-C4' energy: -26.238 flat angles P-C4'-P energy: -18.829 tors. eta vs tors. theta energy: -47.262 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.249 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -523.957952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.957952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.556246 (E_RNA) where: Base-Base interactions energy: -393.030 where: short stacking energy: -149.200 Base-Backbone interact. energy: -0.002 local terms energy: -132.110134 where: bonds (distance) C4'-P energy: -19.122 bonds (distance) P-C4' energy: -22.766 flat angles C4'-P-C4' energy: -25.620 flat angles P-C4'-P energy: -17.461 tors. eta vs tors. theta energy: -47.141 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.586 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -595.448241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.448241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.898468 (E_RNA) where: Base-Base interactions energy: -433.214 where: short stacking energy: -167.798 Base-Backbone interact. energy: -0.577 local terms energy: -162.107275 where: bonds (distance) C4'-P energy: -29.985 bonds (distance) P-C4' energy: -29.589 flat angles C4'-P-C4' energy: -28.366 flat angles P-C4'-P energy: -26.527 tors. eta vs tors. theta energy: -47.640 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -585.683848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.683848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.294353 (E_RNA) where: Base-Base interactions energy: -421.060 where: short stacking energy: -161.945 Base-Backbone interact. energy: -0.004 local terms energy: -165.230487 where: bonds (distance) C4'-P energy: -26.700 bonds (distance) P-C4' energy: -28.241 flat angles C4'-P-C4' energy: -32.129 flat angles P-C4'-P energy: -26.841 tors. eta vs tors. theta energy: -51.320 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -590.344489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.344489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.474211 (E_RNA) where: Base-Base interactions energy: -428.805 where: short stacking energy: -164.937 Base-Backbone interact. energy: -0.001 local terms energy: -161.668548 where: bonds (distance) C4'-P energy: -28.255 bonds (distance) P-C4' energy: -26.023 flat angles C4'-P-C4' energy: -33.921 flat angles P-C4'-P energy: -25.314 tors. eta vs tors. theta energy: -48.156 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -583.297271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.297271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.627913 (E_RNA) where: Base-Base interactions energy: -423.932 where: short stacking energy: -163.497 Base-Backbone interact. energy: -0.042 local terms energy: -159.654273 where: bonds (distance) C4'-P energy: -23.029 bonds (distance) P-C4' energy: -28.385 flat angles C4'-P-C4' energy: -32.397 flat angles P-C4'-P energy: -26.124 tors. eta vs tors. theta energy: -49.719 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: 5, replica: 6 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -567.249189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.249189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.732582 (E_RNA) where: Base-Base interactions energy: -420.226 where: short stacking energy: -158.843 Base-Backbone interact. energy: -0.002 local terms energy: -148.035173 where: bonds (distance) C4'-P energy: -26.152 bonds (distance) P-C4' energy: -18.017 flat angles C4'-P-C4' energy: -32.863 flat angles P-C4'-P energy: -23.911 tors. eta vs tors. theta energy: -47.092 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.530 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -570.403238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.403238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.621991 (E_RNA) where: Base-Base interactions energy: -429.267 where: short stacking energy: -164.654 Base-Backbone interact. energy: -0.001 local terms energy: -141.353431 where: bonds (distance) C4'-P energy: -19.367 bonds (distance) P-C4' energy: -22.893 flat angles C4'-P-C4' energy: -27.245 flat angles P-C4'-P energy: -22.243 tors. eta vs tors. theta energy: -49.605 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -558.895831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.895831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.151784 (E_RNA) where: Base-Base interactions energy: -405.460 where: short stacking energy: -151.079 Base-Backbone interact. energy: -0.042 local terms energy: -153.650155 where: bonds (distance) C4'-P energy: -24.482 bonds (distance) P-C4' energy: -24.305 flat angles C4'-P-C4' energy: -30.986 flat angles P-C4'-P energy: -23.942 tors. eta vs tors. theta energy: -49.934 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -512.111327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.111327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.796259 (E_RNA) where: Base-Base interactions energy: -390.127 where: short stacking energy: -147.563 Base-Backbone interact. energy: 4.110 local terms energy: -126.779688 where: bonds (distance) C4'-P energy: -22.277 bonds (distance) P-C4' energy: -16.889 flat angles C4'-P-C4' energy: -28.065 flat angles P-C4'-P energy: -19.218 tors. eta vs tors. theta energy: -40.331 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: 9, replica: 9 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -541.765843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.765843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.925821 (E_RNA) where: Base-Base interactions energy: -399.888 where: short stacking energy: -152.742 Base-Backbone interact. energy: -0.036 local terms energy: -143.869737 where: bonds (distance) C4'-P energy: -27.898 bonds (distance) P-C4' energy: -18.158 flat angles C4'-P-C4' energy: -29.221 flat angles P-C4'-P energy: -21.626 tors. eta vs tors. theta energy: -46.967 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.868 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -507.547091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.547091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.353901 (E_RNA) where: Base-Base interactions energy: -369.037 where: short stacking energy: -131.645 Base-Backbone interact. energy: -0.002 local terms energy: -140.935595 where: bonds (distance) C4'-P energy: -27.496 bonds (distance) P-C4' energy: -20.854 flat angles C4'-P-C4' energy: -28.258 flat angles P-C4'-P energy: -20.912 tors. eta vs tors. theta energy: -43.416 Dist. restrs. and SS energy: 0.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.620 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -594.284588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.284588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.490934 (E_RNA) where: Base-Base interactions energy: -421.927 where: short stacking energy: -159.861 Base-Backbone interact. energy: -0.000 local terms energy: -172.563432 where: bonds (distance) C4'-P energy: -29.098 bonds (distance) P-C4' energy: -32.006 flat angles C4'-P-C4' energy: -35.031 flat angles P-C4'-P energy: -26.209 tors. eta vs tors. theta energy: -50.220 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -584.435261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.435261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.656404 (E_RNA) where: Base-Base interactions energy: -417.025 where: short stacking energy: -160.767 Base-Backbone interact. energy: -0.001 local terms energy: -167.631103 where: bonds (distance) C4'-P energy: -32.469 bonds (distance) P-C4' energy: -26.010 flat angles C4'-P-C4' energy: -33.046 flat angles P-C4'-P energy: -27.624 tors. eta vs tors. theta energy: -48.482 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -589.386806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.386806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.465399 (E_RNA) where: Base-Base interactions energy: -430.805 where: short stacking energy: -168.596 Base-Backbone interact. energy: -0.002 local terms energy: -158.658923 where: bonds (distance) C4'-P energy: -24.592 bonds (distance) P-C4' energy: -29.762 flat angles C4'-P-C4' energy: -30.759 flat angles P-C4'-P energy: -23.434 tors. eta vs tors. theta energy: -50.112 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -568.383762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.383762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.531219 (E_RNA) where: Base-Base interactions energy: -415.957 where: short stacking energy: -157.447 Base-Backbone interact. energy: -0.004 local terms energy: -153.741422 where: bonds (distance) C4'-P energy: -19.476 bonds (distance) P-C4' energy: -32.874 flat angles C4'-P-C4' energy: -29.310 flat angles P-C4'-P energy: -24.414 tors. eta vs tors. theta energy: -47.667 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.171 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -558.801256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.801256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.049883 (E_RNA) where: Base-Base interactions energy: -416.909 where: short stacking energy: -154.343 Base-Backbone interact. energy: -0.005 local terms energy: -143.448693 where: bonds (distance) C4'-P energy: -21.655 bonds (distance) P-C4' energy: -26.302 flat angles C4'-P-C4' energy: -28.650 flat angles P-C4'-P energy: -18.981 tors. eta vs tors. theta energy: -47.860 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.312 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -562.968582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.968582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.047620 (E_RNA) where: Base-Base interactions energy: -409.691 where: short stacking energy: -157.563 Base-Backbone interact. energy: -0.001 local terms energy: -153.355689 where: bonds (distance) C4'-P energy: -22.183 bonds (distance) P-C4' energy: -23.432 flat angles C4'-P-C4' energy: -33.490 flat angles P-C4'-P energy: -26.767 tors. eta vs tors. theta energy: -47.484 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: 1 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -562.001327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.001327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.182494 (E_RNA) where: Base-Base interactions energy: -417.331 where: short stacking energy: -161.309 Base-Backbone interact. energy: -0.045 local terms energy: -144.806370 where: bonds (distance) C4'-P energy: -17.318 bonds (distance) P-C4' energy: -25.360 flat angles C4'-P-C4' energy: -30.422 flat angles P-C4'-P energy: -22.001 tors. eta vs tors. theta energy: -49.706 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: 439 Temperature: 1.250000 Total energy: -541.917212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.917212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.158120 (E_RNA) where: Base-Base interactions energy: -409.389 where: short stacking energy: -152.146 Base-Backbone interact. energy: -0.002 local terms energy: -134.817483 where: bonds (distance) C4'-P energy: -14.077 bonds (distance) P-C4' energy: -18.098 flat angles C4'-P-C4' energy: -30.098 flat angles P-C4'-P energy: -23.877 tors. eta vs tors. theta energy: -48.668 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.051 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -513.321633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.321633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.123811 (E_RNA) where: Base-Base interactions energy: -384.736 where: short stacking energy: -136.868 Base-Backbone interact. energy: -0.195 local terms energy: -129.192804 where: bonds (distance) C4'-P energy: -17.982 bonds (distance) P-C4' energy: -23.739 flat angles C4'-P-C4' energy: -27.905 flat angles P-C4'-P energy: -18.671 tors. eta vs tors. theta energy: -40.895 Dist. restrs. and SS energy: 0.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -525.235976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.235976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.693819 (E_RNA) where: Base-Base interactions energy: -390.201 where: short stacking energy: -148.851 Base-Backbone interact. energy: -0.002 local terms energy: -135.490020 where: bonds (distance) C4'-P energy: -25.229 bonds (distance) P-C4' energy: -26.594 flat angles C4'-P-C4' energy: -17.641 flat angles P-C4'-P energy: -18.874 tors. eta vs tors. theta energy: -47.151 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: 7 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -598.555791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.555791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.648327 (E_RNA) where: Base-Base interactions energy: -434.164 where: short stacking energy: -164.641 Base-Backbone interact. energy: -0.002 local terms energy: -164.483135 where: bonds (distance) C4'-P energy: -29.543 bonds (distance) P-C4' energy: -23.067 flat angles C4'-P-C4' energy: -33.514 flat angles P-C4'-P energy: -27.236 tors. eta vs tors. theta energy: -51.124 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -583.575130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.575130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.748129 (E_RNA) where: Base-Base interactions energy: -428.673 where: short stacking energy: -165.163 Base-Backbone interact. energy: -0.238 local terms energy: -154.836610 where: bonds (distance) C4'-P energy: -22.500 bonds (distance) P-C4' energy: -28.250 flat angles C4'-P-C4' energy: -32.645 flat angles P-C4'-P energy: -23.348 tors. eta vs tors. theta energy: -48.094 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -586.056456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.056456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.360998 (E_RNA) where: Base-Base interactions energy: -425.401 where: short stacking energy: -164.632 Base-Backbone interact. energy: -0.244 local terms energy: -160.716220 where: bonds (distance) C4'-P energy: -26.889 bonds (distance) P-C4' energy: -25.768 flat angles C4'-P-C4' energy: -35.097 flat angles P-C4'-P energy: -22.065 tors. eta vs tors. theta energy: -50.897 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -566.453079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.453079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.755002 (E_RNA) where: Base-Base interactions energy: -427.034 where: short stacking energy: -159.550 Base-Backbone interact. energy: -0.242 local terms energy: -142.995899 where: bonds (distance) C4'-P energy: -21.086 bonds (distance) P-C4' energy: -26.743 flat angles C4'-P-C4' energy: -22.479 flat angles P-C4'-P energy: -25.750 tors. eta vs tors. theta energy: -46.938 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.517 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -580.582015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.582015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.867384 (E_RNA) where: Base-Base interactions energy: -425.166 where: short stacking energy: -162.158 Base-Backbone interact. energy: -0.006 local terms energy: -155.695623 where: bonds (distance) C4'-P energy: -23.251 bonds (distance) P-C4' energy: -25.403 flat angles C4'-P-C4' energy: -34.504 flat angles P-C4'-P energy: -23.008 tors. eta vs tors. theta energy: -49.530 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -560.954858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.954858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.320514 (E_RNA) where: Base-Base interactions energy: -411.717 where: short stacking energy: -155.524 Base-Backbone interact. energy: -0.015 local terms energy: -149.588312 where: bonds (distance) C4'-P energy: -22.839 bonds (distance) P-C4' energy: -27.770 flat angles C4'-P-C4' energy: -31.807 flat angles P-C4'-P energy: -19.150 tors. eta vs tors. theta energy: -48.022 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: 7, replica: 1 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -566.099997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.099997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.621867 (E_RNA) where: Base-Base interactions energy: -421.964 where: short stacking energy: -159.149 Base-Backbone interact. energy: -0.001 local terms energy: -144.657006 where: bonds (distance) C4'-P energy: -20.774 bonds (distance) P-C4' energy: -19.756 flat angles C4'-P-C4' energy: -34.233 flat angles P-C4'-P energy: -22.321 tors. eta vs tors. theta energy: -47.573 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -549.924066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.924066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.206468 (E_RNA) where: Base-Base interactions energy: -409.150 where: short stacking energy: -159.308 Base-Backbone interact. energy: -0.001 local terms energy: -142.824601 where: bonds (distance) C4'-P energy: -24.536 bonds (distance) P-C4' energy: -16.012 flat angles C4'-P-C4' energy: -29.881 flat angles P-C4'-P energy: -22.709 tors. eta vs tors. theta energy: -49.687 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.769 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -520.850220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.850220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.013022 (E_RNA) where: Base-Base interactions energy: -381.398 where: short stacking energy: -141.031 Base-Backbone interact. energy: -0.015 local terms energy: -140.066100 where: bonds (distance) C4'-P energy: -21.637 bonds (distance) P-C4' energy: -28.106 flat angles C4'-P-C4' energy: -26.866 flat angles P-C4'-P energy: -17.524 tors. eta vs tors. theta energy: -45.934 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.466 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -488.213841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.213841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.416539 (E_RNA) where: Base-Base interactions energy: -357.194 where: short stacking energy: -132.642 Base-Backbone interact. energy: -0.831 local terms energy: -131.391739 where: bonds (distance) C4'-P energy: -21.251 bonds (distance) P-C4' energy: -25.551 flat angles C4'-P-C4' energy: -22.176 flat angles P-C4'-P energy: -22.903 tors. eta vs tors. theta energy: -39.511 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: 1, replica: 7 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -601.557388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.557388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.782627 (E_RNA) where: Base-Base interactions energy: -434.058 where: short stacking energy: -165.374 Base-Backbone interact. energy: -0.005 local terms energy: -167.719905 where: bonds (distance) C4'-P energy: -30.933 bonds (distance) P-C4' energy: -28.981 flat angles C4'-P-C4' energy: -29.706 flat angles P-C4'-P energy: -27.014 tors. eta vs tors. theta energy: -51.086 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: 10 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -590.910879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.910879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.241289 (E_RNA) where: Base-Base interactions energy: -436.118 where: short stacking energy: -168.588 Base-Backbone interact. energy: -0.001 local terms energy: -155.122553 where: bonds (distance) C4'-P energy: -23.415 bonds (distance) P-C4' energy: -24.947 flat angles C4'-P-C4' energy: -30.144 flat angles P-C4'-P energy: -26.335 tors. eta vs tors. theta energy: -50.282 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: 4 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -582.665568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.665568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.052631 (E_RNA) where: Base-Base interactions energy: -418.432 where: short stacking energy: -156.054 Base-Backbone interact. energy: -0.001 local terms energy: -164.619716 where: bonds (distance) C4'-P energy: -25.968 bonds (distance) P-C4' energy: -30.011 flat angles C4'-P-C4' energy: -34.270 flat angles P-C4'-P energy: -27.325 tors. eta vs tors. theta energy: -47.046 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -564.043813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.043813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.592661 (E_RNA) where: Base-Base interactions energy: -408.048 where: short stacking energy: -149.303 Base-Backbone interact. energy: -0.002 local terms energy: -156.884246 where: bonds (distance) C4'-P energy: -25.409 bonds (distance) P-C4' energy: -28.923 flat angles C4'-P-C4' energy: -29.060 flat angles P-C4'-P energy: -26.262 tors. eta vs tors. theta energy: -47.231 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.341 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -559.943600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.943600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.446645 (E_RNA) where: Base-Base interactions energy: -417.305 where: short stacking energy: -162.807 Base-Backbone interact. energy: -0.009 local terms energy: -143.132604 where: bonds (distance) C4'-P energy: -22.438 bonds (distance) P-C4' energy: -21.988 flat angles C4'-P-C4' energy: -32.760 flat angles P-C4'-P energy: -18.538 tors. eta vs tors. theta energy: -47.408 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -571.776154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.776154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.135661 (E_RNA) where: Base-Base interactions energy: -419.902 where: short stacking energy: -160.416 Base-Backbone interact. energy: -0.396 local terms energy: -151.837614 where: bonds (distance) C4'-P energy: -25.977 bonds (distance) P-C4' energy: -22.642 flat angles C4'-P-C4' energy: -32.582 flat angles P-C4'-P energy: -20.644 tors. eta vs tors. theta energy: -49.992 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -557.095451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.095451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.382213 (E_RNA) where: Base-Base interactions energy: -416.769 where: short stacking energy: -156.249 Base-Backbone interact. energy: -0.044 local terms energy: -140.568410 where: bonds (distance) C4'-P energy: -19.433 bonds (distance) P-C4' energy: -21.933 flat angles C4'-P-C4' energy: -32.277 flat angles P-C4'-P energy: -20.444 tors. eta vs tors. theta energy: -46.481 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -537.604228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.604228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.159668 (E_RNA) where: Base-Base interactions energy: -392.405 where: short stacking energy: -146.827 Base-Backbone interact. energy: 0.185 local terms energy: -146.001235 where: bonds (distance) C4'-P energy: -18.605 bonds (distance) P-C4' energy: -25.384 flat angles C4'-P-C4' energy: -31.466 flat angles P-C4'-P energy: -20.880 tors. eta vs tors. theta energy: -49.666 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.061 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -529.253725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.253725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.634633 (E_RNA) where: Base-Base interactions energy: -386.425 where: short stacking energy: -147.199 Base-Backbone interact. energy: -0.000 local terms energy: -144.281708 where: bonds (distance) C4'-P energy: -19.545 bonds (distance) P-C4' energy: -27.263 flat angles C4'-P-C4' energy: -32.663 flat angles P-C4'-P energy: -20.723 tors. eta vs tors. theta energy: -44.088 Dist. restrs. and SS energy: 1.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.073 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -501.753676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.753676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.076481 (E_RNA) where: Base-Base interactions energy: -373.395 where: short stacking energy: -135.281 Base-Backbone interact. energy: 1.860 local terms energy: -131.541482 where: bonds (distance) C4'-P energy: -27.398 bonds (distance) P-C4' energy: -22.864 flat angles C4'-P-C4' energy: -23.977 flat angles P-C4'-P energy: -16.133 tors. eta vs tors. theta energy: -41.169 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: 1, replica: 10 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -591.384078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.384078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.651553 (E_RNA) where: Base-Base interactions energy: -427.829 where: short stacking energy: -165.585 Base-Backbone interact. energy: -0.000 local terms energy: -163.822145 where: bonds (distance) C4'-P energy: -27.236 bonds (distance) P-C4' energy: -28.306 flat angles C4'-P-C4' energy: -33.347 flat angles P-C4'-P energy: -23.883 tors. eta vs tors. theta energy: -51.049 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -582.410888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.410888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.989439 (E_RNA) where: Base-Base interactions energy: -421.561 where: short stacking energy: -156.239 Base-Backbone interact. energy: -0.002 local terms energy: -161.426294 where: bonds (distance) C4'-P energy: -26.660 bonds (distance) P-C4' energy: -32.399 flat angles C4'-P-C4' energy: -30.057 flat angles P-C4'-P energy: -24.409 tors. eta vs tors. theta energy: -47.901 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -581.358632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.358632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.491974 (E_RNA) where: Base-Base interactions energy: -426.528 where: short stacking energy: -160.788 Base-Backbone interact. energy: -0.003 local terms energy: -156.430215 where: bonds (distance) C4'-P energy: -22.195 bonds (distance) P-C4' energy: -27.979 flat angles C4'-P-C4' energy: -35.371 flat angles P-C4'-P energy: -21.305 tors. eta vs tors. theta energy: -49.581 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.469 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -565.299914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.299914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.566456 (E_RNA) where: Base-Base interactions energy: -419.023 where: short stacking energy: -165.781 Base-Backbone interact. energy: -0.001 local terms energy: -147.757746 where: bonds (distance) C4'-P energy: -27.965 bonds (distance) P-C4' energy: -23.330 flat angles C4'-P-C4' energy: -29.313 flat angles P-C4'-P energy: -16.948 tors. eta vs tors. theta energy: -50.201 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.215 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -552.914523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.914523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.139509 (E_RNA) where: Base-Base interactions energy: -408.849 where: short stacking energy: -156.568 Base-Backbone interact. energy: -0.028 local terms energy: -144.262203 where: bonds (distance) C4'-P energy: -16.805 bonds (distance) P-C4' energy: -24.142 flat angles C4'-P-C4' energy: -33.377 flat angles P-C4'-P energy: -21.106 tors. eta vs tors. theta energy: -48.833 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: 2 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -564.891468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.891468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.021087 (E_RNA) where: Base-Base interactions energy: -418.811 where: short stacking energy: -159.123 Base-Backbone interact. energy: -0.043 local terms energy: -146.166659 where: bonds (distance) C4'-P energy: -17.759 bonds (distance) P-C4' energy: -26.796 flat angles C4'-P-C4' energy: -29.654 flat angles P-C4'-P energy: -22.474 tors. eta vs tors. theta energy: -49.483 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -556.619248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.619248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.281080 (E_RNA) where: Base-Base interactions energy: -402.940 where: short stacking energy: -160.811 Base-Backbone interact. energy: -0.007 local terms energy: -154.334043 where: bonds (distance) C4'-P energy: -30.300 bonds (distance) P-C4' energy: -25.154 flat angles C4'-P-C4' energy: -28.753 flat angles P-C4'-P energy: -18.900 tors. eta vs tors. theta energy: -51.227 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: 8, replica: 9 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -537.287649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.287649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.033455 (E_RNA) where: Base-Base interactions energy: -390.233 where: short stacking energy: -144.209 Base-Backbone interact. energy: -0.583 local terms energy: -148.267155 where: bonds (distance) C4'-P energy: -18.772 bonds (distance) P-C4' energy: -20.493 flat angles C4'-P-C4' energy: -33.491 flat angles P-C4'-P energy: -26.326 tors. eta vs tors. theta energy: -49.184 Dist. restrs. and SS energy: 0.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.049 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -493.135674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.135674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.196870 (E_RNA) where: Base-Base interactions energy: -366.956 where: short stacking energy: -136.848 Base-Backbone interact. energy: 5.525 local terms energy: -133.766143 where: bonds (distance) C4'-P energy: -19.651 bonds (distance) P-C4' energy: -30.501 flat angles C4'-P-C4' energy: -26.388 flat angles P-C4'-P energy: -19.400 tors. eta vs tors. theta energy: -37.826 Dist. restrs. and SS energy: 2.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -525.775929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.775929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.336060 (E_RNA) where: Base-Base interactions energy: -390.171 where: short stacking energy: -151.841 Base-Backbone interact. energy: -0.188 local terms energy: -135.977222 where: bonds (distance) C4'-P energy: -19.204 bonds (distance) P-C4' energy: -24.950 flat angles C4'-P-C4' energy: -29.947 flat angles P-C4'-P energy: -18.600 tors. eta vs tors. theta energy: -43.277 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -594.221494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.221494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.316716 (E_RNA) where: Base-Base interactions energy: -430.948 where: short stacking energy: -165.233 Base-Backbone interact. energy: -0.002 local terms energy: -163.447367 where: bonds (distance) C4'-P energy: -26.921 bonds (distance) P-C4' energy: -30.901 flat angles C4'-P-C4' energy: -34.433 flat angles P-C4'-P energy: -25.170 tors. eta vs tors. theta energy: -46.023 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.081 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -592.343932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.343932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.520426 (E_RNA) where: Base-Base interactions energy: -433.147 where: short stacking energy: -166.767 Base-Backbone interact. energy: -0.005 local terms energy: -159.368438 where: bonds (distance) C4'-P energy: -21.108 bonds (distance) P-C4' energy: -26.260 flat angles C4'-P-C4' energy: -33.288 flat angles P-C4'-P energy: -25.967 tors. eta vs tors. theta energy: -52.745 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -580.572507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.572507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.677554 (E_RNA) where: Base-Base interactions energy: -431.217 where: short stacking energy: -168.498 Base-Backbone interact. energy: -0.001 local terms energy: -149.891664 where: bonds (distance) C4'-P energy: -23.016 bonds (distance) P-C4' energy: -28.321 flat angles C4'-P-C4' energy: -28.093 flat angles P-C4'-P energy: -20.974 tors. eta vs tors. theta energy: -49.487 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.432 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -579.662796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.662796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.188945 (E_RNA) where: Base-Base interactions energy: -419.686 where: short stacking energy: -161.929 Base-Backbone interact. energy: -0.007 local terms energy: -160.496317 where: bonds (distance) C4'-P energy: -32.822 bonds (distance) P-C4' energy: -28.368 flat angles C4'-P-C4' energy: -30.616 flat angles P-C4'-P energy: -18.375 tors. eta vs tors. theta energy: -50.316 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -565.278092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.278092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.479471 (E_RNA) where: Base-Base interactions energy: -410.469 where: short stacking energy: -160.141 Base-Backbone interact. energy: -0.010 local terms energy: -155.000145 where: bonds (distance) C4'-P energy: -27.001 bonds (distance) P-C4' energy: -29.101 flat angles C4'-P-C4' energy: -28.016 flat angles P-C4'-P energy: -23.260 tors. eta vs tors. theta energy: -47.623 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -567.058028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.058028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.355235 (E_RNA) where: Base-Base interactions energy: -408.194 where: short stacking energy: -154.000 Base-Backbone interact. energy: -0.284 local terms energy: -158.877683 where: bonds (distance) C4'-P energy: -28.284 bonds (distance) P-C4' energy: -26.397 flat angles C4'-P-C4' energy: -33.950 flat angles P-C4'-P energy: -20.656 tors. eta vs tors. theta energy: -49.590 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: 7, replica: 1 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -572.276803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.276803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.134269 (E_RNA) where: Base-Base interactions energy: -409.723 where: short stacking energy: -157.889 Base-Backbone interact. energy: -0.000 local terms energy: -163.410631 where: bonds (distance) C4'-P energy: -27.996 bonds (distance) P-C4' energy: -27.309 flat angles C4'-P-C4' energy: -33.340 flat angles P-C4'-P energy: -23.422 tors. eta vs tors. theta energy: -51.345 Dist. restrs. and SS energy: 0.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -549.305783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.305783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.756144 (E_RNA) where: Base-Base interactions energy: -400.637 where: short stacking energy: -148.310 Base-Backbone interact. energy: -0.001 local terms energy: -153.635481 where: bonds (distance) C4'-P energy: -17.524 bonds (distance) P-C4' energy: -31.666 flat angles C4'-P-C4' energy: -31.349 flat angles P-C4'-P energy: -26.974 tors. eta vs tors. theta energy: -46.123 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.517 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -492.644865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.644865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.528351 (E_RNA) where: Base-Base interactions energy: -363.494 where: short stacking energy: -134.581 Base-Backbone interact. energy: 0.662 local terms energy: -135.022568 where: bonds (distance) C4'-P energy: -18.298 bonds (distance) P-C4' energy: -32.253 flat angles C4'-P-C4' energy: -26.662 flat angles P-C4'-P energy: -19.814 tors. eta vs tors. theta energy: -37.995 Dist. restrs. and SS energy: 4.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.326 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -527.979763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.979763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.439457 (E_RNA) where: Base-Base interactions energy: -391.399 where: short stacking energy: -154.294 Base-Backbone interact. energy: -0.708 local terms energy: -136.332295 where: bonds (distance) C4'-P energy: -16.561 bonds (distance) P-C4' energy: -23.019 flat angles C4'-P-C4' energy: -30.462 flat angles P-C4'-P energy: -19.855 tors. eta vs tors. theta energy: -46.435 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: 7 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -595.404811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.404811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.846035 (E_RNA) where: Base-Base interactions energy: -435.351 where: short stacking energy: -167.116 Base-Backbone interact. energy: -0.239 local terms energy: -160.256764 where: bonds (distance) C4'-P energy: -23.788 bonds (distance) P-C4' energy: -28.635 flat angles C4'-P-C4' energy: -33.237 flat angles P-C4'-P energy: -24.906 tors. eta vs tors. theta energy: -49.690 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -583.696512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.696512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.369707 (E_RNA) where: Base-Base interactions energy: -421.352 where: short stacking energy: -161.387 Base-Backbone interact. energy: -0.002 local terms energy: -163.113108 where: bonds (distance) C4'-P energy: -25.746 bonds (distance) P-C4' energy: -29.636 flat angles C4'-P-C4' energy: -33.302 flat angles P-C4'-P energy: -24.510 tors. eta vs tors. theta energy: -49.920 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.097 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -586.409705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.409705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.979568 (E_RNA) where: Base-Base interactions energy: -422.973 where: short stacking energy: -162.243 Base-Backbone interact. energy: -0.001 local terms energy: -164.005608 where: bonds (distance) C4'-P energy: -27.130 bonds (distance) P-C4' energy: -29.544 flat angles C4'-P-C4' energy: -35.930 flat angles P-C4'-P energy: -21.145 tors. eta vs tors. theta energy: -50.257 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -578.930662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.930662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.273820 (E_RNA) where: Base-Base interactions energy: -422.442 where: short stacking energy: -162.670 Base-Backbone interact. energy: -0.001 local terms energy: -156.830635 where: bonds (distance) C4'-P energy: -22.488 bonds (distance) P-C4' energy: -24.893 flat angles C4'-P-C4' energy: -33.913 flat angles P-C4'-P energy: -24.542 tors. eta vs tors. theta energy: -50.996 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -566.299158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.299158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.525645 (E_RNA) where: Base-Base interactions energy: -421.481 where: short stacking energy: -159.651 Base-Backbone interact. energy: -0.160 local terms energy: -146.023354 where: bonds (distance) C4'-P energy: -20.360 bonds (distance) P-C4' energy: -25.828 flat angles C4'-P-C4' energy: -29.319 flat angles P-C4'-P energy: -20.160 tors. eta vs tors. theta energy: -50.357 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.139 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -544.094717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.094717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.285397 (E_RNA) where: Base-Base interactions energy: -409.210 where: short stacking energy: -154.194 Base-Backbone interact. energy: -0.124 local terms energy: -134.951410 where: bonds (distance) C4'-P energy: -17.943 bonds (distance) P-C4' energy: -25.537 flat angles C4'-P-C4' energy: -25.901 flat angles P-C4'-P energy: -17.090 tors. eta vs tors. theta energy: -48.481 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -559.875785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.875785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.224384 (E_RNA) where: Base-Base interactions energy: -411.314 where: short stacking energy: -158.056 Base-Backbone interact. energy: -0.000 local terms energy: -149.041266 where: bonds (distance) C4'-P energy: -22.648 bonds (distance) P-C4' energy: -25.225 flat angles C4'-P-C4' energy: -29.929 flat angles P-C4'-P energy: -21.342 tors. eta vs tors. theta energy: -49.898 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.131 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -543.904576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.904576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.293804 (E_RNA) where: Base-Base interactions energy: -401.725 where: short stacking energy: -151.621 Base-Backbone interact. energy: -0.211 local terms energy: -142.357397 where: bonds (distance) C4'-P energy: -19.009 bonds (distance) P-C4' energy: -20.939 flat angles C4'-P-C4' energy: -30.333 flat angles P-C4'-P energy: -25.165 tors. eta vs tors. theta energy: -46.911 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -520.476507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.476507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.910138 (E_RNA) where: Base-Base interactions energy: -392.754 where: short stacking energy: -142.508 Base-Backbone interact. energy: -0.003 local terms energy: -128.152345 where: bonds (distance) C4'-P energy: -19.664 bonds (distance) P-C4' energy: -12.380 flat angles C4'-P-C4' energy: -29.276 flat angles P-C4'-P energy: -18.304 tors. eta vs tors. theta energy: -48.527 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -485.222578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.222578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.540320 (E_RNA) where: Base-Base interactions energy: -359.056 where: short stacking energy: -138.490 Base-Backbone interact. energy: 2.126 local terms energy: -130.144539 where: bonds (distance) C4'-P energy: -18.811 bonds (distance) P-C4' energy: -26.087 flat angles C4'-P-C4' energy: -26.919 flat angles P-C4'-P energy: -17.389 tors. eta vs tors. theta energy: -40.938 Dist. restrs. and SS energy: 1.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.534 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -595.498071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.498071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.767057 (E_RNA) where: Base-Base interactions energy: -426.445 where: short stacking energy: -163.706 Base-Backbone interact. energy: -0.000 local terms energy: -169.321382 where: bonds (distance) C4'-P energy: -26.473 bonds (distance) P-C4' energy: -29.437 flat angles C4'-P-C4' energy: -34.219 flat angles P-C4'-P energy: -27.095 tors. eta vs tors. theta energy: -52.098 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -591.703234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.703234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.787558 (E_RNA) where: Base-Base interactions energy: -424.175 where: short stacking energy: -158.779 Base-Backbone interact. energy: -0.006 local terms energy: -167.607516 where: bonds (distance) C4'-P energy: -28.708 bonds (distance) P-C4' energy: -28.368 flat angles C4'-P-C4' energy: -35.382 flat angles P-C4'-P energy: -23.761 tors. eta vs tors. theta energy: -51.389 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -585.979784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.979784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.044552 (E_RNA) where: Base-Base interactions energy: -431.767 where: short stacking energy: -164.648 Base-Backbone interact. energy: -0.000 local terms energy: -155.529949 where: bonds (distance) C4'-P energy: -25.598 bonds (distance) P-C4' energy: -24.128 flat angles C4'-P-C4' energy: -32.366 flat angles P-C4'-P energy: -24.858 tors. eta vs tors. theta energy: -48.580 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.253 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -601.392836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.392836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.648031 (E_RNA) where: Base-Base interactions energy: -438.436 where: short stacking energy: -170.082 Base-Backbone interact. energy: -0.001 local terms energy: -163.211324 where: bonds (distance) C4'-P energy: -26.743 bonds (distance) P-C4' energy: -30.079 flat angles C4'-P-C4' energy: -31.245 flat angles P-C4'-P energy: -25.257 tors. eta vs tors. theta energy: -49.887 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -589.329299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.329299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.377769 (E_RNA) where: Base-Base interactions energy: -426.482 where: short stacking energy: -168.227 Base-Backbone interact. energy: -0.044 local terms energy: -162.851914 where: bonds (distance) C4'-P energy: -19.070 bonds (distance) P-C4' energy: -32.263 flat angles C4'-P-C4' energy: -33.356 flat angles P-C4'-P energy: -26.486 tors. eta vs tors. theta energy: -51.678 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -560.391209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.391209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.640491 (E_RNA) where: Base-Base interactions energy: -421.539 where: short stacking energy: -162.945 Base-Backbone interact. energy: -0.247 local terms energy: -139.163719 where: bonds (distance) C4'-P energy: -23.091 bonds (distance) P-C4' energy: -21.461 flat angles C4'-P-C4' energy: -27.781 flat angles P-C4'-P energy: -18.944 tors. eta vs tors. theta energy: -47.887 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.309 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -523.753722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.753722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.045409 (E_RNA) where: Base-Base interactions energy: -387.456 where: short stacking energy: -145.921 Base-Backbone interact. energy: -0.003 local terms energy: -137.047552 where: bonds (distance) C4'-P energy: -21.831 bonds (distance) P-C4' energy: -24.309 flat angles C4'-P-C4' energy: -25.962 flat angles P-C4'-P energy: -21.758 tors. eta vs tors. theta energy: -43.187 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.461 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -531.412388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.412388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.855063 (E_RNA) where: Base-Base interactions energy: -386.554 where: short stacking energy: -144.319 Base-Backbone interact. energy: -0.063 local terms energy: -145.237204 where: bonds (distance) C4'-P energy: -24.644 bonds (distance) P-C4' energy: -24.490 flat angles C4'-P-C4' energy: -27.315 flat angles P-C4'-P energy: -22.108 tors. eta vs tors. theta energy: -46.681 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -541.408489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.408489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.174815 (E_RNA) where: Base-Base interactions energy: -396.893 where: short stacking energy: -149.470 Base-Backbone interact. energy: -0.238 local terms energy: -145.043894 where: bonds (distance) C4'-P energy: -12.896 bonds (distance) P-C4' energy: -30.030 flat angles C4'-P-C4' energy: -31.868 flat angles P-C4'-P energy: -21.280 tors. eta vs tors. theta energy: -48.970 Dist. restrs. and SS energy: 0.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -458.964721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.964721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.297827 (E_RNA) where: Base-Base interactions energy: -340.169 where: short stacking energy: -121.662 Base-Backbone interact. energy: 3.099 local terms energy: -123.228460 where: bonds (distance) C4'-P energy: -25.357 bonds (distance) P-C4' energy: -20.138 flat angles C4'-P-C4' energy: -26.098 flat angles P-C4'-P energy: -16.017 tors. eta vs tors. theta energy: -35.619 Dist. restrs. and SS energy: 1.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -593.532700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.532700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.743199 (E_RNA) where: Base-Base interactions energy: -427.666 where: short stacking energy: -167.030 Base-Backbone interact. energy: -0.165 local terms energy: -165.912303 where: bonds (distance) C4'-P energy: -29.427 bonds (distance) P-C4' energy: -24.745 flat angles C4'-P-C4' energy: -34.007 flat angles P-C4'-P energy: -26.638 tors. eta vs tors. theta energy: -51.096 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -593.114486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.114486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.357310 (E_RNA) where: Base-Base interactions energy: -429.630 where: short stacking energy: -165.546 Base-Backbone interact. energy: -0.000 local terms energy: -164.774478 where: bonds (distance) C4'-P energy: -24.080 bonds (distance) P-C4' energy: -33.994 flat angles C4'-P-C4' energy: -31.095 flat angles P-C4'-P energy: -24.623 tors. eta vs tors. theta energy: -50.982 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.048 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -599.437453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.437453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.545570 (E_RNA) where: Base-Base interactions energy: -439.489 where: short stacking energy: -167.991 Base-Backbone interact. energy: -0.001 local terms energy: -160.614539 where: bonds (distance) C4'-P energy: -31.368 bonds (distance) P-C4' energy: -24.415 flat angles C4'-P-C4' energy: -30.492 flat angles P-C4'-P energy: -23.961 tors. eta vs tors. theta energy: -50.379 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.559 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -586.661295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.661295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.764910 (E_RNA) where: Base-Base interactions energy: -423.769 where: short stacking energy: -157.353 Base-Backbone interact. energy: -0.000 local terms energy: -162.995534 where: bonds (distance) C4'-P energy: -32.665 bonds (distance) P-C4' energy: -26.742 flat angles C4'-P-C4' energy: -31.437 flat angles P-C4'-P energy: -21.086 tors. eta vs tors. theta energy: -51.066 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -568.089724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.089724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.355609 (E_RNA) where: Base-Base interactions energy: -416.662 where: short stacking energy: -162.855 Base-Backbone interact. energy: -0.010 local terms energy: -151.683984 where: bonds (distance) C4'-P energy: -21.566 bonds (distance) P-C4' energy: -27.263 flat angles C4'-P-C4' energy: -32.855 flat angles P-C4'-P energy: -21.501 tors. eta vs tors. theta energy: -48.500 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -570.977145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.977145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.252084 (E_RNA) where: Base-Base interactions energy: -409.776 where: short stacking energy: -163.232 Base-Backbone interact. energy: -0.001 local terms energy: -161.475291 where: bonds (distance) C4'-P energy: -23.922 bonds (distance) P-C4' energy: -28.252 flat angles C4'-P-C4' energy: -34.629 flat angles P-C4'-P energy: -22.857 tors. eta vs tors. theta energy: -51.816 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -543.301331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.301331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.757060 (E_RNA) where: Base-Base interactions energy: -400.309 where: short stacking energy: -146.647 Base-Backbone interact. energy: 0.571 local terms energy: -144.018966 where: bonds (distance) C4'-P energy: -21.006 bonds (distance) P-C4' energy: -19.443 flat angles C4'-P-C4' energy: -31.786 flat angles P-C4'-P energy: -22.341 tors. eta vs tors. theta energy: -49.443 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -534.959426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.959426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.477259 (E_RNA) where: Base-Base interactions energy: -403.942 where: short stacking energy: -151.814 Base-Backbone interact. energy: -0.002 local terms energy: -132.563533 where: bonds (distance) C4'-P energy: -22.911 bonds (distance) P-C4' energy: -25.262 flat angles C4'-P-C4' energy: -28.131 flat angles P-C4'-P energy: -12.351 tors. eta vs tors. theta energy: -43.909 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.030 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -547.148450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.148450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.452480 (E_RNA) where: Base-Base interactions energy: -404.353 where: short stacking energy: -156.621 Base-Backbone interact. energy: -0.013 local terms energy: -143.086595 where: bonds (distance) C4'-P energy: -18.867 bonds (distance) P-C4' energy: -26.035 flat angles C4'-P-C4' energy: -29.330 flat angles P-C4'-P energy: -17.977 tors. eta vs tors. theta energy: -50.878 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: 3 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -479.332935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.332935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.664574 (E_RNA) where: Base-Base interactions energy: -354.821 where: short stacking energy: -123.790 Base-Backbone interact. energy: 0.629 local terms energy: -126.471851 where: bonds (distance) C4'-P energy: -25.757 bonds (distance) P-C4' energy: -23.228 flat angles C4'-P-C4' energy: -23.308 flat angles P-C4'-P energy: -16.270 tors. eta vs tors. theta energy: -37.909 Dist. restrs. and SS energy: 1.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -602.950715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.950715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.012025 (E_RNA) where: Base-Base interactions energy: -430.701 where: short stacking energy: -164.882 Base-Backbone interact. energy: -0.002 local terms energy: -172.309585 where: bonds (distance) C4'-P energy: -33.413 bonds (distance) P-C4' energy: -30.330 flat angles C4'-P-C4' energy: -34.249 flat angles P-C4'-P energy: -24.243 tors. eta vs tors. theta energy: -50.074 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -595.488484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.488484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.768559 (E_RNA) where: Base-Base interactions energy: -430.817 where: short stacking energy: -166.022 Base-Backbone interact. energy: -0.000 local terms energy: -164.950871 where: bonds (distance) C4'-P energy: -29.687 bonds (distance) P-C4' energy: -29.704 flat angles C4'-P-C4' energy: -30.584 flat angles P-C4'-P energy: -24.357 tors. eta vs tors. theta energy: -50.619 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -578.502337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.502337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.565895 (E_RNA) where: Base-Base interactions energy: -422.459 where: short stacking energy: -158.161 Base-Backbone interact. energy: -0.001 local terms energy: -156.125340 where: bonds (distance) C4'-P energy: -23.017 bonds (distance) P-C4' energy: -29.322 flat angles C4'-P-C4' energy: -31.974 flat angles P-C4'-P energy: -25.312 tors. eta vs tors. theta energy: -46.500 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.019 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -584.342997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.342997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.701152 (E_RNA) where: Base-Base interactions energy: -422.076 where: short stacking energy: -161.071 Base-Backbone interact. energy: 0.674 local terms energy: -163.299628 where: bonds (distance) C4'-P energy: -28.988 bonds (distance) P-C4' energy: -31.388 flat angles C4'-P-C4' energy: -29.107 flat angles P-C4'-P energy: -23.091 tors. eta vs tors. theta energy: -50.725 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -572.263389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.263389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.533138 (E_RNA) where: Base-Base interactions energy: -409.019 where: short stacking energy: -156.033 Base-Backbone interact. energy: -0.149 local terms energy: -163.365333 where: bonds (distance) C4'-P energy: -28.876 bonds (distance) P-C4' energy: -29.493 flat angles C4'-P-C4' energy: -31.485 flat angles P-C4'-P energy: -23.328 tors. eta vs tors. theta energy: -50.182 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: 6, replica: 5 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -545.742058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.742058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.092781 (E_RNA) where: Base-Base interactions energy: -402.044 where: short stacking energy: -145.233 Base-Backbone interact. energy: -0.007 local terms energy: -144.888610 where: bonds (distance) C4'-P energy: -28.508 bonds (distance) P-C4' energy: -19.410 flat angles C4'-P-C4' energy: -29.418 flat angles P-C4'-P energy: -21.267 tors. eta vs tors. theta energy: -46.285 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.846 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -567.940124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.940124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.320407 (E_RNA) where: Base-Base interactions energy: -404.154 where: short stacking energy: -151.921 Base-Backbone interact. energy: -0.001 local terms energy: -164.164729 where: bonds (distance) C4'-P energy: -28.407 bonds (distance) P-C4' energy: -34.908 flat angles C4'-P-C4' energy: -27.713 flat angles P-C4'-P energy: -24.372 tors. eta vs tors. theta energy: -48.766 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -547.996366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.996366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.303732 (E_RNA) where: Base-Base interactions energy: -406.054 where: short stacking energy: -156.896 Base-Backbone interact. energy: -0.001 local terms energy: -142.248691 where: bonds (distance) C4'-P energy: -20.870 bonds (distance) P-C4' energy: -19.217 flat angles C4'-P-C4' energy: -28.764 flat angles P-C4'-P energy: -23.220 tors. eta vs tors. theta energy: -50.179 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -544.328573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.328573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.593108 (E_RNA) where: Base-Base interactions energy: -399.711 where: short stacking energy: -145.253 Base-Backbone interact. energy: -0.001 local terms energy: -144.881242 where: bonds (distance) C4'-P energy: -28.418 bonds (distance) P-C4' energy: -16.556 flat angles C4'-P-C4' energy: -30.830 flat angles P-C4'-P energy: -21.399 tors. eta vs tors. theta energy: -47.679 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -473.557711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.557711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.940987 (E_RNA) where: Base-Base interactions energy: -337.859 where: short stacking energy: -118.228 Base-Backbone interact. energy: 0.831 local terms energy: -137.913250 where: bonds (distance) C4'-P energy: -27.218 bonds (distance) P-C4' energy: -30.561 flat angles C4'-P-C4' energy: -26.126 flat angles P-C4'-P energy: -15.188 tors. eta vs tors. theta energy: -38.821 Dist. restrs. and SS energy: 1.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -599.918899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.918899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.998843 (E_RNA) where: Base-Base interactions energy: -435.765 where: short stacking energy: -165.175 Base-Backbone interact. energy: -0.283 local terms energy: -163.950444 where: bonds (distance) C4'-P energy: -27.849 bonds (distance) P-C4' energy: -31.176 flat angles C4'-P-C4' energy: -32.647 flat angles P-C4'-P energy: -23.317 tors. eta vs tors. theta energy: -48.962 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -599.221299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.221299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.321365 (E_RNA) where: Base-Base interactions energy: -428.207 where: short stacking energy: -164.480 Base-Backbone interact. energy: -0.000 local terms energy: -171.113859 where: bonds (distance) C4'-P energy: -33.190 bonds (distance) P-C4' energy: -29.415 flat angles C4'-P-C4' energy: -29.411 flat angles P-C4'-P energy: -27.240 tors. eta vs tors. theta energy: -51.856 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -576.898229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.898229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.103078 (E_RNA) where: Base-Base interactions energy: -424.986 where: short stacking energy: -157.576 Base-Backbone interact. energy: -0.001 local terms energy: -152.115981 where: bonds (distance) C4'-P energy: -22.904 bonds (distance) P-C4' energy: -22.273 flat angles C4'-P-C4' energy: -33.686 flat angles P-C4'-P energy: -23.604 tors. eta vs tors. theta energy: -49.649 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: 7 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -567.190332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.190332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.482293 (E_RNA) where: Base-Base interactions energy: -413.215 where: short stacking energy: -159.443 Base-Backbone interact. energy: -0.009 local terms energy: -154.258318 where: bonds (distance) C4'-P energy: -21.931 bonds (distance) P-C4' energy: -27.788 flat angles C4'-P-C4' energy: -31.052 flat angles P-C4'-P energy: -22.670 tors. eta vs tors. theta energy: -50.817 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -565.515947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.515947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.169202 (E_RNA) where: Base-Base interactions energy: -411.784 where: short stacking energy: -155.243 Base-Backbone interact. energy: -0.001 local terms energy: -154.384444 where: bonds (distance) C4'-P energy: -24.922 bonds (distance) P-C4' energy: -22.838 flat angles C4'-P-C4' energy: -31.893 flat angles P-C4'-P energy: -25.654 tors. eta vs tors. theta energy: -49.077 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -556.524175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.524175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.855570 (E_RNA) where: Base-Base interactions energy: -407.491 where: short stacking energy: -149.304 Base-Backbone interact. energy: -0.314 local terms energy: -149.697242 where: bonds (distance) C4'-P energy: -20.928 bonds (distance) P-C4' energy: -31.851 flat angles C4'-P-C4' energy: -25.981 flat angles P-C4'-P energy: -21.524 tors. eta vs tors. theta energy: -49.412 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.647 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -565.205128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.205128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.400503 (E_RNA) where: Base-Base interactions energy: -420.887 where: short stacking energy: -157.151 Base-Backbone interact. energy: -0.054 local terms energy: -144.459570 where: bonds (distance) C4'-P energy: -18.764 bonds (distance) P-C4' energy: -25.734 flat angles C4'-P-C4' energy: -33.381 flat angles P-C4'-P energy: -15.863 tors. eta vs tors. theta energy: -50.718 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: 6 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -556.261617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.261617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.765047 (E_RNA) where: Base-Base interactions energy: -412.611 where: short stacking energy: -157.697 Base-Backbone interact. energy: -0.001 local terms energy: -146.370803 where: bonds (distance) C4'-P energy: -21.394 bonds (distance) P-C4' energy: -26.024 flat angles C4'-P-C4' energy: -27.921 flat angles P-C4'-P energy: -21.021 tors. eta vs tors. theta energy: -50.011 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.218 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -548.262788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.262788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.457651 (E_RNA) where: Base-Base interactions energy: -402.064 where: short stacking energy: -156.634 Base-Backbone interact. energy: -0.001 local terms energy: -146.392853 where: bonds (distance) C4'-P energy: -20.273 bonds (distance) P-C4' energy: -25.594 flat angles C4'-P-C4' energy: -29.447 flat angles P-C4'-P energy: -21.431 tors. eta vs tors. theta energy: -49.648 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -451.379895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.379895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.766997 (E_RNA) where: Base-Base interactions energy: -316.252 where: short stacking energy: -117.740 Base-Backbone interact. energy: 0.097 local terms energy: -142.611784 where: bonds (distance) C4'-P energy: -28.267 bonds (distance) P-C4' energy: -27.378 flat angles C4'-P-C4' energy: -33.040 flat angles P-C4'-P energy: -15.443 tors. eta vs tors. theta energy: -38.484 Dist. restrs. and SS energy: 7.387 (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: 2 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -603.506537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.506537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.797024 (E_RNA) where: Base-Base interactions energy: -432.609 where: short stacking energy: -163.932 Base-Backbone interact. energy: -0.000 local terms energy: -171.187920 where: bonds (distance) C4'-P energy: -25.304 bonds (distance) P-C4' energy: -31.191 flat angles C4'-P-C4' energy: -35.226 flat angles P-C4'-P energy: -25.496 tors. eta vs tors. theta energy: -53.972 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -586.642377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.642377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.793031 (E_RNA) where: Base-Base interactions energy: -422.631 where: short stacking energy: -159.081 Base-Backbone interact. energy: -0.007 local terms energy: -164.155458 where: bonds (distance) C4'-P energy: -28.357 bonds (distance) P-C4' energy: -29.054 flat angles C4'-P-C4' energy: -31.850 flat angles P-C4'-P energy: -23.588 tors. eta vs tors. theta energy: -51.307 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -576.318815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.318815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.906209 (E_RNA) where: Base-Base interactions energy: -413.106 where: short stacking energy: -159.022 Base-Backbone interact. energy: -0.001 local terms energy: -163.798526 where: bonds (distance) C4'-P energy: -24.050 bonds (distance) P-C4' energy: -29.245 flat angles C4'-P-C4' energy: -35.728 flat angles P-C4'-P energy: -27.001 tors. eta vs tors. theta energy: -47.774 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: 9 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -574.321444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.321444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.665080 (E_RNA) where: Base-Base interactions energy: -421.542 where: short stacking energy: -162.618 Base-Backbone interact. energy: -0.303 local terms energy: -153.201373 where: bonds (distance) C4'-P energy: -23.909 bonds (distance) P-C4' energy: -31.291 flat angles C4'-P-C4' energy: -27.923 flat angles P-C4'-P energy: -22.155 tors. eta vs tors. theta energy: -47.925 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.381 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -558.248441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.248441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.447876 (E_RNA) where: Base-Base interactions energy: -406.596 where: short stacking energy: -150.995 Base-Backbone interact. energy: -0.003 local terms energy: -151.849204 where: bonds (distance) C4'-P energy: -25.315 bonds (distance) P-C4' energy: -30.283 flat angles C4'-P-C4' energy: -28.328 flat angles P-C4'-P energy: -19.610 tors. eta vs tors. theta energy: -48.314 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -575.262575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.262575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.505202 (E_RNA) where: Base-Base interactions energy: -422.316 where: short stacking energy: -162.038 Base-Backbone interact. energy: -0.001 local terms energy: -153.188622 where: bonds (distance) C4'-P energy: -27.019 bonds (distance) P-C4' energy: -25.837 flat angles C4'-P-C4' energy: -32.233 flat angles P-C4'-P energy: -18.514 tors. eta vs tors. theta energy: -49.586 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -550.278403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.278403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.598847 (E_RNA) where: Base-Base interactions energy: -407.560 where: short stacking energy: -152.912 Base-Backbone interact. energy: -0.006 local terms energy: -144.152522 where: bonds (distance) C4'-P energy: -17.434 bonds (distance) P-C4' energy: -28.913 flat angles C4'-P-C4' energy: -31.106 flat angles P-C4'-P energy: -18.231 tors. eta vs tors. theta energy: -48.468 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.119 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -555.630598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.630598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.905369 (E_RNA) where: Base-Base interactions energy: -410.593 where: short stacking energy: -161.878 Base-Backbone interact. energy: -0.000 local terms energy: -145.604337 where: bonds (distance) C4'-P energy: -19.470 bonds (distance) P-C4' energy: -22.142 flat angles C4'-P-C4' energy: -28.938 flat angles P-C4'-P energy: -24.586 tors. eta vs tors. theta energy: -50.469 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.292 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -544.762432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.762432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.856269 (E_RNA) where: Base-Base interactions energy: -403.479 where: short stacking energy: -148.418 Base-Backbone interact. energy: -0.010 local terms energy: -141.367608 where: bonds (distance) C4'-P energy: -23.506 bonds (distance) P-C4' energy: -21.757 flat angles C4'-P-C4' energy: -28.240 flat angles P-C4'-P energy: -19.456 tors. eta vs tors. theta energy: -48.409 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -432.619613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.619613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.045076 (E_RNA) where: Base-Base interactions energy: -327.810 where: short stacking energy: -113.818 Base-Backbone interact. energy: 0.488 local terms energy: -111.283057 where: bonds (distance) C4'-P energy: -16.637 bonds (distance) P-C4' energy: -19.652 flat angles C4'-P-C4' energy: -24.523 flat angles P-C4'-P energy: -17.907 tors. eta vs tors. theta energy: -32.564 Dist. restrs. and SS energy: 4.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.560 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -602.816238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.816238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.045767 (E_RNA) where: Base-Base interactions energy: -436.838 where: short stacking energy: -167.672 Base-Backbone interact. energy: -0.001 local terms energy: -166.206683 where: bonds (distance) C4'-P energy: -27.117 bonds (distance) P-C4' energy: -29.048 flat angles C4'-P-C4' energy: -35.294 flat angles P-C4'-P energy: -24.205 tors. eta vs tors. theta energy: -50.543 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: 2, replica: 8 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -596.496862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.496862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.784271 (E_RNA) where: Base-Base interactions energy: -430.324 where: short stacking energy: -165.218 Base-Backbone interact. energy: -0.001 local terms energy: -166.459387 where: bonds (distance) C4'-P energy: -29.370 bonds (distance) P-C4' energy: -31.829 flat angles C4'-P-C4' energy: -29.662 flat angles P-C4'-P energy: -26.078 tors. eta vs tors. theta energy: -49.520 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -579.083813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.083813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.290697 (E_RNA) where: Base-Base interactions energy: -418.086 where: short stacking energy: -162.635 Base-Backbone interact. energy: -0.006 local terms energy: -161.200600 where: bonds (distance) C4'-P energy: -26.516 bonds (distance) P-C4' energy: -32.217 flat angles C4'-P-C4' energy: -32.584 flat angles P-C4'-P energy: -18.518 tors. eta vs tors. theta energy: -51.366 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.002 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -569.372525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.372525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.685578 (E_RNA) where: Base-Base interactions energy: -409.711 where: short stacking energy: -159.061 Base-Backbone interact. energy: -0.013 local terms energy: -160.846018 where: bonds (distance) C4'-P energy: -28.130 bonds (distance) P-C4' energy: -27.832 flat angles C4'-P-C4' energy: -32.292 flat angles P-C4'-P energy: -23.719 tors. eta vs tors. theta energy: -48.873 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.885 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -563.904410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.904410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.082643 (E_RNA) where: Base-Base interactions energy: -415.331 where: short stacking energy: -157.003 Base-Backbone interact. energy: 2.634 local terms energy: -151.385832 where: bonds (distance) C4'-P energy: -25.307 bonds (distance) P-C4' energy: -29.144 flat angles C4'-P-C4' energy: -32.236 flat angles P-C4'-P energy: -17.683 tors. eta vs tors. theta energy: -47.016 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -582.325650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.325650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.605784 (E_RNA) where: Base-Base interactions energy: -429.124 where: short stacking energy: -161.284 Base-Backbone interact. energy: -0.001 local terms energy: -153.480870 where: bonds (distance) C4'-P energy: -22.889 bonds (distance) P-C4' energy: -27.297 flat angles C4'-P-C4' energy: -34.066 flat angles P-C4'-P energy: -19.822 tors. eta vs tors. theta energy: -49.407 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -543.982996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.982996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.355332 (E_RNA) where: Base-Base interactions energy: -405.997 where: short stacking energy: -148.590 Base-Backbone interact. energy: -0.011 local terms energy: -139.240894 where: bonds (distance) C4'-P energy: -18.810 bonds (distance) P-C4' energy: -28.796 flat angles C4'-P-C4' energy: -25.460 flat angles P-C4'-P energy: -20.114 tors. eta vs tors. theta energy: -46.061 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.893 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -558.124927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.124927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.543991 (E_RNA) where: Base-Base interactions energy: -404.027 where: short stacking energy: -152.713 Base-Backbone interact. energy: -0.001 local terms energy: -155.577346 where: bonds (distance) C4'-P energy: -24.517 bonds (distance) P-C4' energy: -23.328 flat angles C4'-P-C4' energy: -36.602 flat angles P-C4'-P energy: -21.492 tors. eta vs tors. theta energy: -49.638 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.062 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -550.592581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.592581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.994135 (E_RNA) where: Base-Base interactions energy: -403.139 where: short stacking energy: -152.094 Base-Backbone interact. energy: -0.000 local terms energy: -147.854762 where: bonds (distance) C4'-P energy: -30.185 bonds (distance) P-C4' energy: -14.884 flat angles C4'-P-C4' energy: -29.369 flat angles P-C4'-P energy: -23.343 tors. eta vs tors. theta energy: -50.073 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -425.076981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.076981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.764898 (E_RNA) where: Base-Base interactions energy: -318.268 where: short stacking energy: -123.366 Base-Backbone interact. energy: 0.597 local terms energy: -114.093285 where: bonds (distance) C4'-P energy: -27.068 bonds (distance) P-C4' energy: -21.089 flat angles C4'-P-C4' energy: -18.749 flat angles P-C4'-P energy: -13.966 tors. eta vs tors. theta energy: -33.221 Dist. restrs. and SS energy: 6.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -599.799200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.799200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.086317 (E_RNA) where: Base-Base interactions energy: -428.748 where: short stacking energy: -162.855 Base-Backbone interact. energy: -0.001 local terms energy: -171.336997 where: bonds (distance) C4'-P energy: -28.460 bonds (distance) P-C4' energy: -27.572 flat angles C4'-P-C4' energy: -33.515 flat angles P-C4'-P energy: -29.088 tors. eta vs tors. theta energy: -52.703 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -589.195795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.195795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.391395 (E_RNA) where: Base-Base interactions energy: -433.011 where: short stacking energy: -163.982 Base-Backbone interact. energy: -0.003 local terms energy: -156.378072 where: bonds (distance) C4'-P energy: -28.404 bonds (distance) P-C4' energy: -28.739 flat angles C4'-P-C4' energy: -26.127 flat angles P-C4'-P energy: -22.865 tors. eta vs tors. theta energy: -50.244 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -581.698328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.698328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.043950 (E_RNA) where: Base-Base interactions energy: -425.202 where: short stacking energy: -160.711 Base-Backbone interact. energy: -0.218 local terms energy: -157.147783 where: bonds (distance) C4'-P energy: -26.736 bonds (distance) P-C4' energy: -27.414 flat angles C4'-P-C4' energy: -32.863 flat angles P-C4'-P energy: -18.537 tors. eta vs tors. theta energy: -51.597 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.523 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -564.389212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.389212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.544028 (E_RNA) where: Base-Base interactions energy: -413.493 where: short stacking energy: -152.420 Base-Backbone interact. energy: -0.022 local terms energy: -151.028730 where: bonds (distance) C4'-P energy: -21.279 bonds (distance) P-C4' energy: -28.389 flat angles C4'-P-C4' energy: -31.448 flat angles P-C4'-P energy: -21.068 tors. eta vs tors. theta energy: -48.845 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -564.977227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.977227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.158623 (E_RNA) where: Base-Base interactions energy: -413.130 where: short stacking energy: -157.838 Base-Backbone interact. energy: -0.219 local terms energy: -152.228781 where: bonds (distance) C4'-P energy: -24.951 bonds (distance) P-C4' energy: -24.087 flat angles C4'-P-C4' energy: -26.773 flat angles P-C4'-P energy: -27.786 tors. eta vs tors. theta energy: -48.632 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.419 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -564.339122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.339122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.749010 (E_RNA) where: Base-Base interactions energy: -415.500 where: short stacking energy: -161.773 Base-Backbone interact. energy: -0.002 local terms energy: -149.246524 where: bonds (distance) C4'-P energy: -20.626 bonds (distance) P-C4' energy: -21.589 flat angles C4'-P-C4' energy: -29.853 flat angles P-C4'-P energy: -25.433 tors. eta vs tors. theta energy: -51.746 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: 451 Temperature: 1.200000 Total energy: -558.825821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.825821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.609540 (E_RNA) where: Base-Base interactions energy: -404.776 where: short stacking energy: -158.383 Base-Backbone interact. energy: -0.014 local terms energy: -154.819020 where: bonds (distance) C4'-P energy: -21.940 bonds (distance) P-C4' energy: -26.429 flat angles C4'-P-C4' energy: -33.603 flat angles P-C4'-P energy: -22.584 tors. eta vs tors. theta energy: -50.262 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: 1 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -554.248515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.248515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.641339 (E_RNA) where: Base-Base interactions energy: -417.971 where: short stacking energy: -161.578 Base-Backbone interact. energy: -0.001 local terms energy: -136.669300 where: bonds (distance) C4'-P energy: -16.620 bonds (distance) P-C4' energy: -18.724 flat angles C4'-P-C4' energy: -27.942 flat angles P-C4'-P energy: -24.013 tors. eta vs tors. theta energy: -49.371 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: 6 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -549.869116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.869116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.572743 (E_RNA) where: Base-Base interactions energy: -397.454 where: short stacking energy: -155.756 Base-Backbone interact. energy: -0.006 local terms energy: -157.105848 where: bonds (distance) C4'-P energy: -21.523 bonds (distance) P-C4' energy: -27.874 flat angles C4'-P-C4' energy: -33.044 flat angles P-C4'-P energy: -23.788 tors. eta vs tors. theta energy: -50.877 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.993 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -447.994896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.994896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.641490 (E_RNA) where: Base-Base interactions energy: -328.442 where: short stacking energy: -127.954 Base-Backbone interact. energy: -0.336 local terms energy: -125.863341 where: bonds (distance) C4'-P energy: -26.577 bonds (distance) P-C4' energy: -20.621 flat angles C4'-P-C4' energy: -30.077 flat angles P-C4'-P energy: -14.400 tors. eta vs tors. theta energy: -34.187 Dist. restrs. and SS energy: 6.647 (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: 2 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -595.154781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.154781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.292876 (E_RNA) where: Base-Base interactions energy: -433.489 where: short stacking energy: -170.137 Base-Backbone interact. energy: -0.001 local terms energy: -161.803289 where: bonds (distance) C4'-P energy: -29.233 bonds (distance) P-C4' energy: -23.499 flat angles C4'-P-C4' energy: -30.397 flat angles P-C4'-P energy: -26.025 tors. eta vs tors. theta energy: -52.649 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -588.904909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.904909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.095908 (E_RNA) where: Base-Base interactions energy: -429.113 where: short stacking energy: -166.429 Base-Backbone interact. energy: -0.011 local terms energy: -159.971995 where: bonds (distance) C4'-P energy: -21.428 bonds (distance) P-C4' energy: -29.137 flat angles C4'-P-C4' energy: -34.049 flat angles P-C4'-P energy: -26.415 tors. eta vs tors. theta energy: -48.943 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -581.424160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.424160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.897542 (E_RNA) where: Base-Base interactions energy: -428.450 where: short stacking energy: -167.910 Base-Backbone interact. energy: -0.004 local terms energy: -153.443407 where: bonds (distance) C4'-P energy: -13.667 bonds (distance) P-C4' energy: -30.441 flat angles C4'-P-C4' energy: -33.310 flat angles P-C4'-P energy: -25.891 tors. eta vs tors. theta energy: -50.134 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -563.454094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.454094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.725516 (E_RNA) where: Base-Base interactions energy: -409.864 where: short stacking energy: -153.701 Base-Backbone interact. energy: -0.005 local terms energy: -154.563879 where: bonds (distance) C4'-P energy: -24.896 bonds (distance) P-C4' energy: -25.034 flat angles C4'-P-C4' energy: -31.678 flat angles P-C4'-P energy: -23.260 tors. eta vs tors. theta energy: -49.696 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.707 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -576.166434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.166434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.362322 (E_RNA) where: Base-Base interactions energy: -421.091 where: short stacking energy: -161.329 Base-Backbone interact. energy: -0.000 local terms energy: -155.270914 where: bonds (distance) C4'-P energy: -26.582 bonds (distance) P-C4' energy: -21.687 flat angles C4'-P-C4' energy: -30.258 flat angles P-C4'-P energy: -24.972 tors. eta vs tors. theta energy: -51.771 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -559.541779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.541779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.075118 (E_RNA) where: Base-Base interactions energy: -406.963 where: short stacking energy: -155.454 Base-Backbone interact. energy: -0.011 local terms energy: -154.708667 where: bonds (distance) C4'-P energy: -22.727 bonds (distance) P-C4' energy: -27.186 flat angles C4'-P-C4' energy: -32.746 flat angles P-C4'-P energy: -21.892 tors. eta vs tors. theta energy: -50.157 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.607 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -558.954112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.954112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.262292 (E_RNA) where: Base-Base interactions energy: -410.734 where: short stacking energy: -155.696 Base-Backbone interact. energy: 2.151 local terms energy: -150.679890 where: bonds (distance) C4'-P energy: -23.286 bonds (distance) P-C4' energy: -26.981 flat angles C4'-P-C4' energy: -30.130 flat angles P-C4'-P energy: -21.663 tors. eta vs tors. theta energy: -48.620 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -550.422163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.422163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.818168 (E_RNA) where: Base-Base interactions energy: -406.975 where: short stacking energy: -154.104 Base-Backbone interact. energy: -0.001 local terms energy: -143.841830 where: bonds (distance) C4'-P energy: -20.837 bonds (distance) P-C4' energy: -24.456 flat angles C4'-P-C4' energy: -26.071 flat angles P-C4'-P energy: -22.249 tors. eta vs tors. theta energy: -50.229 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -542.757235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.757235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.205485 (E_RNA) where: Base-Base interactions energy: -400.730 where: short stacking energy: -154.811 Base-Backbone interact. energy: -0.003 local terms energy: -142.473281 where: bonds (distance) C4'-P energy: -21.047 bonds (distance) P-C4' energy: -22.592 flat angles C4'-P-C4' energy: -30.737 flat angles P-C4'-P energy: -20.122 tors. eta vs tors. theta energy: -47.976 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -437.358413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.358413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.593156 (E_RNA) where: Base-Base interactions energy: -311.426 where: short stacking energy: -121.586 Base-Backbone interact. energy: -0.232 local terms energy: -134.935308 where: bonds (distance) C4'-P energy: -31.660 bonds (distance) P-C4' energy: -20.869 flat angles C4'-P-C4' energy: -26.533 flat angles P-C4'-P energy: -21.056 tors. eta vs tors. theta energy: -34.817 Dist. restrs. and SS energy: 9.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -600.002306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.002306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.304961 (E_RNA) where: Base-Base interactions energy: -432.727 where: short stacking energy: -166.887 Base-Backbone interact. energy: -0.000 local terms energy: -167.577313 where: bonds (distance) C4'-P energy: -30.518 bonds (distance) P-C4' energy: -24.115 flat angles C4'-P-C4' energy: -32.864 flat angles P-C4'-P energy: -29.209 tors. eta vs tors. theta energy: -50.871 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -590.969335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.969335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.375306 (E_RNA) where: Base-Base interactions energy: -429.138 where: short stacking energy: -165.374 Base-Backbone interact. energy: -0.002 local terms energy: -162.235984 where: bonds (distance) C4'-P energy: -25.113 bonds (distance) P-C4' energy: -34.503 flat angles C4'-P-C4' energy: -31.219 flat angles P-C4'-P energy: -21.748 tors. eta vs tors. theta energy: -49.652 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -588.081553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.081553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.107288 (E_RNA) where: Base-Base interactions energy: -420.023 where: short stacking energy: -156.201 Base-Backbone interact. energy: -0.122 local terms energy: -167.961833 where: bonds (distance) C4'-P energy: -29.995 bonds (distance) P-C4' energy: -30.076 flat angles C4'-P-C4' energy: -32.521 flat angles P-C4'-P energy: -24.350 tors. eta vs tors. theta energy: -51.020 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -581.930739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.930739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.207480 (E_RNA) where: Base-Base interactions energy: -426.358 where: short stacking energy: -158.454 Base-Backbone interact. energy: -0.044 local terms energy: -155.804931 where: bonds (distance) C4'-P energy: -22.480 bonds (distance) P-C4' energy: -30.081 flat angles C4'-P-C4' energy: -28.378 flat angles P-C4'-P energy: -23.797 tors. eta vs tors. theta energy: -51.069 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -564.760448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.760448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.983445 (E_RNA) where: Base-Base interactions energy: -417.462 where: short stacking energy: -155.662 Base-Backbone interact. energy: -0.005 local terms energy: -147.516657 where: bonds (distance) C4'-P energy: -28.524 bonds (distance) P-C4' energy: -22.459 flat angles C4'-P-C4' energy: -27.452 flat angles P-C4'-P energy: -18.335 tors. eta vs tors. theta energy: -50.746 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -561.268957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.268957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.863033 (E_RNA) where: Base-Base interactions energy: -414.539 where: short stacking energy: -157.197 Base-Backbone interact. energy: -0.000 local terms energy: -147.323654 where: bonds (distance) C4'-P energy: -21.619 bonds (distance) P-C4' energy: -26.154 flat angles C4'-P-C4' energy: -30.180 flat angles P-C4'-P energy: -18.772 tors. eta vs tors. theta energy: -50.599 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: 9 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -561.157806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.157806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.262427 (E_RNA) where: Base-Base interactions energy: -402.203 where: short stacking energy: -146.787 Base-Backbone interact. energy: -0.002 local terms energy: -161.222829 where: bonds (distance) C4'-P energy: -27.481 bonds (distance) P-C4' energy: -32.187 flat angles C4'-P-C4' energy: -27.486 flat angles P-C4'-P energy: -24.452 tors. eta vs tors. theta energy: -49.617 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.165 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -555.240287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.240287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.347667 (E_RNA) where: Base-Base interactions energy: -416.443 where: short stacking energy: -155.048 Base-Backbone interact. energy: -0.010 local terms energy: -138.895143 where: bonds (distance) C4'-P energy: -22.090 bonds (distance) P-C4' energy: -16.219 flat angles C4'-P-C4' energy: -31.390 flat angles P-C4'-P energy: -21.384 tors. eta vs tors. theta energy: -47.812 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -537.965865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.965865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.351296 (E_RNA) where: Base-Base interactions energy: -395.228 where: short stacking energy: -147.796 Base-Backbone interact. energy: 1.139 local terms energy: -144.262162 where: bonds (distance) C4'-P energy: -20.914 bonds (distance) P-C4' energy: -26.357 flat angles C4'-P-C4' energy: -29.779 flat angles P-C4'-P energy: -17.854 tors. eta vs tors. theta energy: -49.359 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -433.074058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.074058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.301681 (E_RNA) where: Base-Base interactions energy: -322.002 where: short stacking energy: -118.635 Base-Backbone interact. energy: -0.442 local terms energy: -122.857921 where: bonds (distance) C4'-P energy: -26.486 bonds (distance) P-C4' energy: -18.756 flat angles C4'-P-C4' energy: -28.922 flat angles P-C4'-P energy: -13.460 tors. eta vs tors. theta energy: -35.234 Dist. restrs. and SS energy: 12.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -593.288360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.288360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.483447 (E_RNA) where: Base-Base interactions energy: -427.555 where: short stacking energy: -160.783 Base-Backbone interact. energy: -0.001 local terms energy: -165.927266 where: bonds (distance) C4'-P energy: -25.415 bonds (distance) P-C4' energy: -33.559 flat angles C4'-P-C4' energy: -31.161 flat angles P-C4'-P energy: -24.246 tors. eta vs tors. theta energy: -51.546 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -595.473136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.473136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.718380 (E_RNA) where: Base-Base interactions energy: -429.716 where: short stacking energy: -165.047 Base-Backbone interact. energy: -0.001 local terms energy: -166.001150 where: bonds (distance) C4'-P energy: -29.038 bonds (distance) P-C4' energy: -30.340 flat angles C4'-P-C4' energy: -32.127 flat angles P-C4'-P energy: -24.840 tors. eta vs tors. theta energy: -49.656 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -590.278387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.278387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.864524 (E_RNA) where: Base-Base interactions energy: -427.053 where: short stacking energy: -165.538 Base-Backbone interact. energy: -0.001 local terms energy: -163.811162 where: bonds (distance) C4'-P energy: -22.298 bonds (distance) P-C4' energy: -32.279 flat angles C4'-P-C4' energy: -33.624 flat angles P-C4'-P energy: -24.714 tors. eta vs tors. theta energy: -50.896 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -580.977036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.977036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.314197 (E_RNA) where: Base-Base interactions energy: -417.278 where: short stacking energy: -158.710 Base-Backbone interact. energy: -0.002 local terms energy: -164.033687 where: bonds (distance) C4'-P energy: -26.926 bonds (distance) P-C4' energy: -28.668 flat angles C4'-P-C4' energy: -29.622 flat angles P-C4'-P energy: -27.356 tors. eta vs tors. theta energy: -51.462 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -576.175749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.175749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.301135 (E_RNA) where: Base-Base interactions energy: -424.401 where: short stacking energy: -164.839 Base-Backbone interact. energy: -0.031 local terms energy: -151.868796 where: bonds (distance) C4'-P energy: -20.723 bonds (distance) P-C4' energy: -27.324 flat angles C4'-P-C4' energy: -28.925 flat angles P-C4'-P energy: -23.983 tors. eta vs tors. theta energy: -50.914 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -561.290694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.290694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.693314 (E_RNA) where: Base-Base interactions energy: -418.606 where: short stacking energy: -157.147 Base-Backbone interact. energy: -0.283 local terms energy: -143.364282 where: bonds (distance) C4'-P energy: -19.427 bonds (distance) P-C4' energy: -28.006 flat angles C4'-P-C4' energy: -27.101 flat angles P-C4'-P energy: -20.313 tors. eta vs tors. theta energy: -48.518 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.561 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -560.094273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.094273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.355484 (E_RNA) where: Base-Base interactions energy: -417.734 where: short stacking energy: -156.005 Base-Backbone interact. energy: -0.001 local terms energy: -142.620127 where: bonds (distance) C4'-P energy: -19.328 bonds (distance) P-C4' energy: -24.743 flat angles C4'-P-C4' energy: -28.940 flat angles P-C4'-P energy: -22.014 tors. eta vs tors. theta energy: -47.595 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: 9 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -542.341618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.341618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.511504 (E_RNA) where: Base-Base interactions energy: -404.440 where: short stacking energy: -154.669 Base-Backbone interact. energy: 0.890 local terms energy: -138.961420 where: bonds (distance) C4'-P energy: -14.857 bonds (distance) P-C4' energy: -23.892 flat angles C4'-P-C4' energy: -30.499 flat angles P-C4'-P energy: -22.408 tors. eta vs tors. theta energy: -47.305 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -547.840933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.840933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.165321 (E_RNA) where: Base-Base interactions energy: -404.793 where: short stacking energy: -151.266 Base-Backbone interact. energy: -0.042 local terms energy: -143.997282 where: bonds (distance) C4'-P energy: -30.826 bonds (distance) P-C4' energy: -19.656 flat angles C4'-P-C4' energy: -26.179 flat angles P-C4'-P energy: -19.042 tors. eta vs tors. theta energy: -48.295 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.667 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -420.444383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.444383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.673321 (E_RNA) where: Base-Base interactions energy: -311.544 where: short stacking energy: -129.746 Base-Backbone interact. energy: -0.817 local terms energy: -119.312568 where: bonds (distance) C4'-P energy: -16.135 bonds (distance) P-C4' energy: -18.038 flat angles C4'-P-C4' energy: -32.484 flat angles P-C4'-P energy: -19.441 tors. eta vs tors. theta energy: -33.215 Dist. restrs. and SS energy: 11.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -601.000939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.000939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.440376 (E_RNA) where: Base-Base interactions energy: -435.102 where: short stacking energy: -167.544 Base-Backbone interact. energy: -0.576 local terms energy: -165.770801 where: bonds (distance) C4'-P energy: -25.952 bonds (distance) P-C4' energy: -29.369 flat angles C4'-P-C4' energy: -32.797 flat angles P-C4'-P energy: -27.340 tors. eta vs tors. theta energy: -50.313 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.008 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -597.943951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.943951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.226322 (E_RNA) where: Base-Base interactions energy: -433.100 where: short stacking energy: -165.342 Base-Backbone interact. energy: -0.000 local terms energy: -165.125594 where: bonds (distance) C4'-P energy: -30.582 bonds (distance) P-C4' energy: -26.380 flat angles C4'-P-C4' energy: -31.478 flat angles P-C4'-P energy: -25.202 tors. eta vs tors. theta energy: -51.483 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -581.587219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.587219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.039523 (E_RNA) where: Base-Base interactions energy: -421.111 where: short stacking energy: -160.169 Base-Backbone interact. energy: 0.978 local terms energy: -161.906087 where: bonds (distance) C4'-P energy: -24.369 bonds (distance) P-C4' energy: -29.591 flat angles C4'-P-C4' energy: -32.091 flat angles P-C4'-P energy: -24.543 tors. eta vs tors. theta energy: -51.312 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -577.753067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.753067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.066961 (E_RNA) where: Base-Base interactions energy: -412.636 where: short stacking energy: -154.866 Base-Backbone interact. energy: -0.042 local terms energy: -165.389370 where: bonds (distance) C4'-P energy: -32.308 bonds (distance) P-C4' energy: -25.803 flat angles C4'-P-C4' energy: -33.310 flat angles P-C4'-P energy: -23.742 tors. eta vs tors. theta energy: -50.226 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -565.188902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.188902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.290940 (E_RNA) where: Base-Base interactions energy: -419.376 where: short stacking energy: -154.402 Base-Backbone interact. energy: -0.001 local terms energy: -145.913497 where: bonds (distance) C4'-P energy: -21.671 bonds (distance) P-C4' energy: -24.472 flat angles C4'-P-C4' energy: -28.969 flat angles P-C4'-P energy: -20.368 tors. eta vs tors. theta energy: -50.434 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -565.060686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.060686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.316784 (E_RNA) where: Base-Base interactions energy: -416.133 where: short stacking energy: -154.969 Base-Backbone interact. energy: -0.002 local terms energy: -149.182521 where: bonds (distance) C4'-P energy: -19.756 bonds (distance) P-C4' energy: -23.762 flat angles C4'-P-C4' energy: -31.649 flat angles P-C4'-P energy: -26.388 tors. eta vs tors. theta energy: -47.628 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -557.458164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.458164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.675873 (E_RNA) where: Base-Base interactions energy: -421.837 where: short stacking energy: -161.438 Base-Backbone interact. energy: -0.417 local terms energy: -135.422479 where: bonds (distance) C4'-P energy: -16.340 bonds (distance) P-C4' energy: -22.116 flat angles C4'-P-C4' energy: -30.216 flat angles P-C4'-P energy: -18.411 tors. eta vs tors. theta energy: -48.340 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -557.661122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.661122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.964939 (E_RNA) where: Base-Base interactions energy: -406.950 where: short stacking energy: -157.033 Base-Backbone interact. energy: -0.000 local terms energy: -154.213005 where: bonds (distance) C4'-P energy: -29.183 bonds (distance) P-C4' energy: -20.942 flat angles C4'-P-C4' energy: -29.852 flat angles P-C4'-P energy: -23.973 tors. eta vs tors. theta energy: -50.263 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.198 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -540.371914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.371914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.931476 (E_RNA) where: Base-Base interactions energy: -403.291 where: short stacking energy: -151.933 Base-Backbone interact. energy: -0.003 local terms energy: -138.048557 where: bonds (distance) C4'-P energy: -27.038 bonds (distance) P-C4' energy: -27.898 flat angles C4'-P-C4' energy: -24.468 flat angles P-C4'-P energy: -13.039 tors. eta vs tors. theta energy: -45.605 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.411 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -440.532704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.532704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.031090 (E_RNA) where: Base-Base interactions energy: -320.516 where: short stacking energy: -116.691 Base-Backbone interact. energy: -0.324 local terms energy: -127.191492 where: bonds (distance) C4'-P energy: -22.943 bonds (distance) P-C4' energy: -29.019 flat angles C4'-P-C4' energy: -23.970 flat angles P-C4'-P energy: -15.429 tors. eta vs tors. theta energy: -35.830 Dist. restrs. and SS energy: 7.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -603.429888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.429888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.500933 (E_RNA) where: Base-Base interactions energy: -432.181 where: short stacking energy: -158.556 Base-Backbone interact. energy: -0.000 local terms energy: -171.319457 where: bonds (distance) C4'-P energy: -29.232 bonds (distance) P-C4' energy: -32.846 flat angles C4'-P-C4' energy: -34.611 flat angles P-C4'-P energy: -23.556 tors. eta vs tors. theta energy: -51.075 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -595.359726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.359726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.661141 (E_RNA) where: Base-Base interactions energy: -431.835 where: short stacking energy: -169.827 Base-Backbone interact. energy: -0.041 local terms energy: -163.784502 where: bonds (distance) C4'-P energy: -30.633 bonds (distance) P-C4' energy: -28.783 flat angles C4'-P-C4' energy: -31.429 flat angles P-C4'-P energy: -21.700 tors. eta vs tors. theta energy: -51.239 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: 3, replica: 10 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -583.349971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.349971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.400030 (E_RNA) where: Base-Base interactions energy: -429.104 where: short stacking energy: -162.952 Base-Backbone interact. energy: 0.711 local terms energy: -155.007307 where: bonds (distance) C4'-P energy: -25.849 bonds (distance) P-C4' energy: -28.448 flat angles C4'-P-C4' energy: -27.159 flat angles P-C4'-P energy: -24.278 tors. eta vs tors. theta energy: -49.273 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -582.161826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.161826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.572560 (E_RNA) where: Base-Base interactions energy: -412.905 where: short stacking energy: -159.239 Base-Backbone interact. energy: -0.001 local terms energy: -169.666719 where: bonds (distance) C4'-P energy: -31.376 bonds (distance) P-C4' energy: -33.554 flat angles C4'-P-C4' energy: -30.191 flat angles P-C4'-P energy: -24.927 tors. eta vs tors. theta energy: -49.619 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -578.839553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.839553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.912769 (E_RNA) where: Base-Base interactions energy: -416.702 where: short stacking energy: -160.472 Base-Backbone interact. energy: 1.253 local terms energy: -163.464537 where: bonds (distance) C4'-P energy: -25.649 bonds (distance) P-C4' energy: -31.240 flat angles C4'-P-C4' energy: -33.817 flat angles P-C4'-P energy: -20.449 tors. eta vs tors. theta energy: -52.310 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -558.465873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.465873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.798716 (E_RNA) where: Base-Base interactions energy: -417.162 where: short stacking energy: -155.831 Base-Backbone interact. energy: -0.002 local terms energy: -141.638555 where: bonds (distance) C4'-P energy: -21.356 bonds (distance) P-C4' energy: -21.480 flat angles C4'-P-C4' energy: -29.393 flat angles P-C4'-P energy: -21.548 tors. eta vs tors. theta energy: -47.861 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.004 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -555.916531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.916531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.306435 (E_RNA) where: Base-Base interactions energy: -421.339 where: short stacking energy: -162.903 Base-Backbone interact. energy: -0.005 local terms energy: -135.394154 where: bonds (distance) C4'-P energy: -21.644 bonds (distance) P-C4' energy: -18.608 flat angles C4'-P-C4' energy: -24.624 flat angles P-C4'-P energy: -23.545 tors. eta vs tors. theta energy: -46.973 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.432 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -546.764407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.764407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.325727 (E_RNA) where: Base-Base interactions energy: -402.754 where: short stacking energy: -151.837 Base-Backbone interact. energy: -0.000 local terms energy: -144.571871 where: bonds (distance) C4'-P energy: -30.960 bonds (distance) P-C4' energy: -14.935 flat angles C4'-P-C4' energy: -29.758 flat angles P-C4'-P energy: -22.844 tors. eta vs tors. theta energy: -46.075 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: 9, replica: 9 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -538.326944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.326944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.080130 (E_RNA) where: Base-Base interactions energy: -398.096 where: short stacking energy: -144.929 Base-Backbone interact. energy: -0.004 local terms energy: -140.979892 where: bonds (distance) C4'-P energy: -18.320 bonds (distance) P-C4' energy: -17.854 flat angles C4'-P-C4' energy: -34.147 flat angles P-C4'-P energy: -19.321 tors. eta vs tors. theta energy: -51.339 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -427.750450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.750450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.410308 (E_RNA) where: Base-Base interactions energy: -317.260 where: short stacking energy: -122.370 Base-Backbone interact. energy: 0.315 local terms energy: -119.611634 where: bonds (distance) C4'-P energy: -25.999 bonds (distance) P-C4' energy: -18.427 flat angles C4'-P-C4' energy: -20.529 flat angles P-C4'-P energy: -21.171 tors. eta vs tors. theta energy: -33.486 Dist. restrs. and SS energy: 8.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.146 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -596.650921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.650921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.145993 (E_RNA) where: Base-Base interactions energy: -428.089 where: short stacking energy: -167.313 Base-Backbone interact. energy: -0.001 local terms energy: -169.055772 where: bonds (distance) C4'-P energy: -30.849 bonds (distance) P-C4' energy: -29.878 flat angles C4'-P-C4' energy: -35.264 flat angles P-C4'-P energy: -22.399 tors. eta vs tors. theta energy: -50.666 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: 2, replica: 10 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -592.471315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.471315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.763570 (E_RNA) where: Base-Base interactions energy: -427.231 where: short stacking energy: -164.729 Base-Backbone interact. energy: -0.003 local terms energy: -165.529828 where: bonds (distance) C4'-P energy: -26.902 bonds (distance) P-C4' energy: -31.904 flat angles C4'-P-C4' energy: -32.260 flat angles P-C4'-P energy: -24.215 tors. eta vs tors. theta energy: -50.249 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: 3, replica: 2 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -580.056142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.056142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.239985 (E_RNA) where: Base-Base interactions energy: -423.823 where: short stacking energy: -161.536 Base-Backbone interact. energy: -0.000 local terms energy: -156.416600 where: bonds (distance) C4'-P energy: -24.715 bonds (distance) P-C4' energy: -28.772 flat angles C4'-P-C4' energy: -28.502 flat angles P-C4'-P energy: -27.755 tors. eta vs tors. theta energy: -46.673 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: 7 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -579.547947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.547947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.788429 (E_RNA) where: Base-Base interactions energy: -427.674 where: short stacking energy: -157.614 Base-Backbone interact. energy: -0.011 local terms energy: -152.104041 where: bonds (distance) C4'-P energy: -20.378 bonds (distance) P-C4' energy: -31.286 flat angles C4'-P-C4' energy: -32.536 flat angles P-C4'-P energy: -20.975 tors. eta vs tors. theta energy: -46.928 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: 5, replica: 5 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -570.225087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.225087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.649879 (E_RNA) where: Base-Base interactions energy: -417.270 where: short stacking energy: -154.138 Base-Backbone interact. energy: -0.005 local terms energy: -153.374436 where: bonds (distance) C4'-P energy: -25.800 bonds (distance) P-C4' energy: -29.790 flat angles C4'-P-C4' energy: -30.276 flat angles P-C4'-P energy: -21.041 tors. eta vs tors. theta energy: -46.467 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -554.055968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.055968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.527426 (E_RNA) where: Base-Base interactions energy: -408.890 where: short stacking energy: -156.934 Base-Backbone interact. energy: -0.099 local terms energy: -146.200114 where: bonds (distance) C4'-P energy: -26.503 bonds (distance) P-C4' energy: -22.752 flat angles C4'-P-C4' energy: -26.610 flat angles P-C4'-P energy: -19.699 tors. eta vs tors. theta energy: -50.636 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.662 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -557.703170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.703170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.877397 (E_RNA) where: Base-Base interactions energy: -392.379 where: short stacking energy: -147.056 Base-Backbone interact. energy: -0.002 local terms energy: -166.172345 where: bonds (distance) C4'-P energy: -28.160 bonds (distance) P-C4' energy: -28.285 flat angles C4'-P-C4' energy: -31.178 flat angles P-C4'-P energy: -29.182 tors. eta vs tors. theta energy: -49.367 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.676 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -542.934333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.934333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.443158 (E_RNA) where: Base-Base interactions energy: -402.373 where: short stacking energy: -147.280 Base-Backbone interact. energy: -0.001 local terms energy: -141.633222 where: bonds (distance) C4'-P energy: -17.897 bonds (distance) P-C4' energy: -20.525 flat angles C4'-P-C4' energy: -34.168 flat angles P-C4'-P energy: -21.039 tors. eta vs tors. theta energy: -48.003 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.563 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -548.015657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.015657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.272958 (E_RNA) where: Base-Base interactions energy: -406.173 where: short stacking energy: -158.078 Base-Backbone interact. energy: -0.001 local terms energy: -142.098493 where: bonds (distance) C4'-P energy: -20.836 bonds (distance) P-C4' energy: -25.637 flat angles C4'-P-C4' energy: -25.424 flat angles P-C4'-P energy: -20.732 tors. eta vs tors. theta energy: -49.470 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -444.041130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.041130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.010808 (E_RNA) where: Base-Base interactions energy: -334.893 where: short stacking energy: -121.519 Base-Backbone interact. energy: -0.579 local terms energy: -116.070591 where: bonds (distance) C4'-P energy: -24.207 bonds (distance) P-C4' energy: -17.278 flat angles C4'-P-C4' energy: -24.892 flat angles P-C4'-P energy: -12.787 tors. eta vs tors. theta energy: -36.906 Dist. restrs. and SS energy: 5.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.532 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -599.346707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.346707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.662851 (E_RNA) where: Base-Base interactions energy: -436.835 where: short stacking energy: -170.181 Base-Backbone interact. energy: -0.000 local terms energy: -163.113774 where: bonds (distance) C4'-P energy: -27.164 bonds (distance) P-C4' energy: -26.951 flat angles C4'-P-C4' energy: -32.472 flat angles P-C4'-P energy: -26.364 tors. eta vs tors. theta energy: -50.163 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.286 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -592.653030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.653030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.966881 (E_RNA) where: Base-Base interactions energy: -425.100 where: short stacking energy: -163.426 Base-Backbone interact. energy: -0.000 local terms energy: -167.866558 where: bonds (distance) C4'-P energy: -29.924 bonds (distance) P-C4' energy: -28.735 flat angles C4'-P-C4' energy: -34.537 flat angles P-C4'-P energy: -25.157 tors. eta vs tors. theta energy: -49.514 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: 7 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -585.811967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.811967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.985989 (E_RNA) where: Base-Base interactions energy: -426.945 where: short stacking energy: -163.876 Base-Backbone interact. energy: -0.001 local terms energy: -159.040282 where: bonds (distance) C4'-P energy: -23.465 bonds (distance) P-C4' energy: -30.287 flat angles C4'-P-C4' energy: -31.654 flat angles P-C4'-P energy: -25.288 tors. eta vs tors. theta energy: -48.347 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -576.517741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.517741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.650060 (E_RNA) where: Base-Base interactions energy: -422.976 where: short stacking energy: -165.392 Base-Backbone interact. energy: -0.003 local terms energy: -153.670967 where: bonds (distance) C4'-P energy: -25.909 bonds (distance) P-C4' energy: -25.091 flat angles C4'-P-C4' energy: -29.390 flat angles P-C4'-P energy: -24.391 tors. eta vs tors. theta energy: -48.891 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -574.974959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.974959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.632723 (E_RNA) where: Base-Base interactions energy: -418.654 where: short stacking energy: -164.324 Base-Backbone interact. energy: -0.136 local terms energy: -157.258261 where: bonds (distance) C4'-P energy: -32.661 bonds (distance) P-C4' energy: -16.016 flat angles C4'-P-C4' energy: -34.645 flat angles P-C4'-P energy: -21.303 tors. eta vs tors. theta energy: -52.632 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.416 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -554.284746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.284746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.489032 (E_RNA) where: Base-Base interactions energy: -412.551 where: short stacking energy: -158.629 Base-Backbone interact. energy: -0.003 local terms energy: -141.935223 where: bonds (distance) C4'-P energy: -16.356 bonds (distance) P-C4' energy: -30.887 flat angles C4'-P-C4' energy: -27.502 flat angles P-C4'-P energy: -20.378 tors. eta vs tors. theta energy: -46.813 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -560.507409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.507409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.651029 (E_RNA) where: Base-Base interactions energy: -410.975 where: short stacking energy: -156.795 Base-Backbone interact. energy: -0.033 local terms energy: -149.643382 where: bonds (distance) C4'-P energy: -21.419 bonds (distance) P-C4' energy: -27.345 flat angles C4'-P-C4' energy: -28.107 flat angles P-C4'-P energy: -23.671 tors. eta vs tors. theta energy: -49.101 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -552.601798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.601798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.687115 (E_RNA) where: Base-Base interactions energy: -415.524 where: short stacking energy: -153.573 Base-Backbone interact. energy: -0.006 local terms energy: -137.678400 where: bonds (distance) C4'-P energy: -18.778 bonds (distance) P-C4' energy: -23.381 flat angles C4'-P-C4' energy: -27.435 flat angles P-C4'-P energy: -20.027 tors. eta vs tors. theta energy: -48.057 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.521 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -546.886010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.886010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.576619 (E_RNA) where: Base-Base interactions energy: -397.035 where: short stacking energy: -155.381 Base-Backbone interact. energy: -0.171 local terms energy: -150.371092 where: bonds (distance) C4'-P energy: -26.475 bonds (distance) P-C4' energy: -24.229 flat angles C4'-P-C4' energy: -26.617 flat angles P-C4'-P energy: -25.195 tors. eta vs tors. theta energy: -47.856 Dist. restrs. and SS energy: 0.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -410.854069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.854069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.402705 (E_RNA) where: Base-Base interactions energy: -299.913 where: short stacking energy: -111.966 Base-Backbone interact. energy: -0.821 local terms energy: -119.668186 where: bonds (distance) C4'-P energy: -20.146 bonds (distance) P-C4' energy: -24.865 flat angles C4'-P-C4' energy: -21.077 flat angles P-C4'-P energy: -14.999 tors. eta vs tors. theta energy: -38.582 Dist. restrs. and SS energy: 9.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -602.783523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.783523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.798009 (E_RNA) where: Base-Base interactions energy: -434.154 where: short stacking energy: -165.253 Base-Backbone interact. energy: -0.002 local terms energy: -169.132837 where: bonds (distance) C4'-P energy: -26.860 bonds (distance) P-C4' energy: -32.905 flat angles C4'-P-C4' energy: -30.187 flat angles P-C4'-P energy: -27.178 tors. eta vs tors. theta energy: -52.003 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.491 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -591.739461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.739461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.877427 (E_RNA) where: Base-Base interactions energy: -425.110 where: short stacking energy: -161.760 Base-Backbone interact. energy: -0.007 local terms energy: -166.760882 where: bonds (distance) C4'-P energy: -31.006 bonds (distance) P-C4' energy: -29.258 flat angles C4'-P-C4' energy: -34.430 flat angles P-C4'-P energy: -21.579 tors. eta vs tors. theta energy: -50.488 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: 4 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -584.547979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.547979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.617410 (E_RNA) where: Base-Base interactions energy: -430.296 where: short stacking energy: -165.471 Base-Backbone interact. energy: -0.077 local terms energy: -154.244486 where: bonds (distance) C4'-P energy: -24.486 bonds (distance) P-C4' energy: -25.956 flat angles C4'-P-C4' energy: -28.913 flat angles P-C4'-P energy: -24.426 tors. eta vs tors. theta energy: -50.465 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -582.113183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.113183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.431216 (E_RNA) where: Base-Base interactions energy: -422.236 where: short stacking energy: -157.262 Base-Backbone interact. energy: -0.066 local terms energy: -160.364773 where: bonds (distance) C4'-P energy: -31.761 bonds (distance) P-C4' energy: -26.143 flat angles C4'-P-C4' energy: -27.668 flat angles P-C4'-P energy: -23.603 tors. eta vs tors. theta energy: -51.189 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.235 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -577.153463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.153463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.623127 (E_RNA) where: Base-Base interactions energy: -420.991 where: short stacking energy: -159.896 Base-Backbone interact. energy: -0.001 local terms energy: -156.631026 where: bonds (distance) C4'-P energy: -31.239 bonds (distance) P-C4' energy: -24.687 flat angles C4'-P-C4' energy: -30.730 flat angles P-C4'-P energy: -19.279 tors. eta vs tors. theta energy: -50.696 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: 6, replica: 9 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -573.855767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.855767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.914359 (E_RNA) where: Base-Base interactions energy: -420.167 where: short stacking energy: -155.500 Base-Backbone interact. energy: -0.003 local terms energy: -154.235447 where: bonds (distance) C4'-P energy: -18.132 bonds (distance) P-C4' energy: -30.692 flat angles C4'-P-C4' energy: -31.064 flat angles P-C4'-P energy: -24.224 tors. eta vs tors. theta energy: -50.124 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.491 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -557.726273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.726273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.095732 (E_RNA) where: Base-Base interactions energy: -403.992 where: short stacking energy: -150.126 Base-Backbone interact. energy: -0.006 local terms energy: -154.097514 where: bonds (distance) C4'-P energy: -25.150 bonds (distance) P-C4' energy: -25.677 flat angles C4'-P-C4' energy: -29.399 flat angles P-C4'-P energy: -23.241 tors. eta vs tors. theta energy: -50.631 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: 1 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -534.212062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.212062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.998783 (E_RNA) where: Base-Base interactions energy: -396.440 where: short stacking energy: -151.651 Base-Backbone interact. energy: -0.004 local terms energy: -138.555067 where: bonds (distance) C4'-P energy: -20.142 bonds (distance) P-C4' energy: -30.840 flat angles C4'-P-C4' energy: -24.941 flat angles P-C4'-P energy: -15.496 tors. eta vs tors. theta energy: -47.136 Dist. restrs. and SS energy: 0.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -544.942566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.942566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.118715 (E_RNA) where: Base-Base interactions energy: -401.609 where: short stacking energy: -145.948 Base-Backbone interact. energy: -0.000 local terms energy: -143.881086 where: bonds (distance) C4'-P energy: -21.660 bonds (distance) P-C4' energy: -22.043 flat angles C4'-P-C4' energy: -30.212 flat angles P-C4'-P energy: -20.138 tors. eta vs tors. theta energy: -49.826 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.372 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -405.652543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.652543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.481788 (E_RNA) where: Base-Base interactions energy: -303.746 where: short stacking energy: -120.376 Base-Backbone interact. energy: -0.271 local terms energy: -116.464786 where: bonds (distance) C4'-P energy: -23.119 bonds (distance) P-C4' energy: -23.930 flat angles C4'-P-C4' energy: -26.897 flat angles P-C4'-P energy: -6.054 tors. eta vs tors. theta energy: -36.465 Dist. restrs. and SS energy: 14.829 (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: 7 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -592.560919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.560919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.886256 (E_RNA) where: Base-Base interactions energy: -427.879 where: short stacking energy: -166.279 Base-Backbone interact. energy: -0.043 local terms energy: -164.964121 where: bonds (distance) C4'-P energy: -32.444 bonds (distance) P-C4' energy: -31.187 flat angles C4'-P-C4' energy: -31.391 flat angles P-C4'-P energy: -21.343 tors. eta vs tors. theta energy: -48.599 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -600.898679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.898679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.190173 (E_RNA) where: Base-Base interactions energy: -431.884 where: short stacking energy: -166.767 Base-Backbone interact. energy: -0.426 local terms energy: -168.880629 where: bonds (distance) C4'-P energy: -29.261 bonds (distance) P-C4' energy: -29.438 flat angles C4'-P-C4' energy: -36.083 flat angles P-C4'-P energy: -24.690 tors. eta vs tors. theta energy: -49.409 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: 6 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -578.248711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.248711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.532190 (E_RNA) where: Base-Base interactions energy: -426.980 where: short stacking energy: -162.289 Base-Backbone interact. energy: -0.349 local terms energy: -151.203373 where: bonds (distance) C4'-P energy: -26.436 bonds (distance) P-C4' energy: -26.849 flat angles C4'-P-C4' energy: -31.223 flat angles P-C4'-P energy: -18.401 tors. eta vs tors. theta energy: -48.295 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -579.143945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.143945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.299909 (E_RNA) where: Base-Base interactions energy: -428.132 where: short stacking energy: -163.257 Base-Backbone interact. energy: -0.003 local terms energy: -151.164708 where: bonds (distance) C4'-P energy: -27.856 bonds (distance) P-C4' energy: -26.464 flat angles C4'-P-C4' energy: -31.053 flat angles P-C4'-P energy: -20.518 tors. eta vs tors. theta energy: -45.274 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: 9 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -575.912602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.912602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.976827 (E_RNA) where: Base-Base interactions energy: -417.080 where: short stacking energy: -155.048 Base-Backbone interact. energy: 0.102 local terms energy: -158.999347 where: bonds (distance) C4'-P energy: -26.662 bonds (distance) P-C4' energy: -31.163 flat angles C4'-P-C4' energy: -32.820 flat angles P-C4'-P energy: -18.266 tors. eta vs tors. theta energy: -50.088 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -571.598142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.598142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.907055 (E_RNA) where: Base-Base interactions energy: -413.957 where: short stacking energy: -156.995 Base-Backbone interact. energy: -0.003 local terms energy: -157.946945 where: bonds (distance) C4'-P energy: -23.481 bonds (distance) P-C4' energy: -26.259 flat angles C4'-P-C4' energy: -34.586 flat angles P-C4'-P energy: -25.697 tors. eta vs tors. theta energy: -47.924 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -556.421427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.421427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.569935 (E_RNA) where: Base-Base interactions energy: -410.290 where: short stacking energy: -157.686 Base-Backbone interact. energy: -0.002 local terms energy: -146.277199 where: bonds (distance) C4'-P energy: -25.787 bonds (distance) P-C4' energy: -24.621 flat angles C4'-P-C4' energy: -29.767 flat angles P-C4'-P energy: -15.616 tors. eta vs tors. theta energy: -50.487 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -539.572052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.572052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.976721 (E_RNA) where: Base-Base interactions energy: -401.598 where: short stacking energy: -155.132 Base-Backbone interact. energy: -0.212 local terms energy: -138.167114 where: bonds (distance) C4'-P energy: -23.059 bonds (distance) P-C4' energy: -25.281 flat angles C4'-P-C4' energy: -23.196 flat angles P-C4'-P energy: -21.648 tors. eta vs tors. theta energy: -44.983 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: 3 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -450.110607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.110607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.566337 (E_RNA) where: Base-Base interactions energy: -333.477 where: short stacking energy: -126.159 Base-Backbone interact. energy: -0.860 local terms energy: -121.228555 where: bonds (distance) C4'-P energy: -17.496 bonds (distance) P-C4' energy: -22.838 flat angles C4'-P-C4' energy: -23.536 flat angles P-C4'-P energy: -20.174 tors. eta vs tors. theta energy: -37.184 Dist. restrs. and SS energy: 5.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -525.759332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.759332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.905040 (E_RNA) where: Base-Base interactions energy: -394.840 where: short stacking energy: -149.412 Base-Backbone interact. energy: -0.002 local terms energy: -132.063403 where: bonds (distance) C4'-P energy: -14.221 bonds (distance) P-C4' energy: -19.728 flat angles C4'-P-C4' energy: -30.360 flat angles P-C4'-P energy: -19.592 tors. eta vs tors. theta energy: -48.162 Dist. restrs. and SS energy: 1.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -592.484653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.484653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.778972 (E_RNA) where: Base-Base interactions energy: -423.842 where: short stacking energy: -162.940 Base-Backbone interact. energy: -0.000 local terms energy: -168.936143 where: bonds (distance) C4'-P energy: -28.516 bonds (distance) P-C4' energy: -28.584 flat angles C4'-P-C4' energy: -33.805 flat angles P-C4'-P energy: -28.208 tors. eta vs tors. theta energy: -49.823 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -584.122392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.122392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.820179 (E_RNA) where: Base-Base interactions energy: -431.404 where: short stacking energy: -169.357 Base-Backbone interact. energy: -0.174 local terms energy: -153.241643 where: bonds (distance) C4'-P energy: -24.647 bonds (distance) P-C4' energy: -26.035 flat angles C4'-P-C4' energy: -31.214 flat angles P-C4'-P energy: -22.757 tors. eta vs tors. theta energy: -48.588 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: 3, replica: 6 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -581.314004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.314004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.394693 (E_RNA) where: Base-Base interactions energy: -427.222 where: short stacking energy: -157.948 Base-Backbone interact. energy: -0.007 local terms energy: -155.500567 where: bonds (distance) C4'-P energy: -24.363 bonds (distance) P-C4' energy: -29.229 flat angles C4'-P-C4' energy: -31.681 flat angles P-C4'-P energy: -21.928 tors. eta vs tors. theta energy: -48.300 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.335 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -580.368377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.368377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.554840 (E_RNA) where: Base-Base interactions energy: -424.986 where: short stacking energy: -162.375 Base-Backbone interact. energy: -0.244 local terms energy: -155.324610 where: bonds (distance) C4'-P energy: -28.246 bonds (distance) P-C4' energy: -20.742 flat angles C4'-P-C4' energy: -34.767 flat angles P-C4'-P energy: -22.929 tors. eta vs tors. theta energy: -48.640 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -561.470564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.470564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.876568 (E_RNA) where: Base-Base interactions energy: -417.677 where: short stacking energy: -162.652 Base-Backbone interact. energy: -0.002 local terms energy: -144.197789 where: bonds (distance) C4'-P energy: -20.036 bonds (distance) P-C4' energy: -22.941 flat angles C4'-P-C4' energy: -29.163 flat angles P-C4'-P energy: -22.310 tors. eta vs tors. theta energy: -49.748 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: 6, replica: 5 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -557.443876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.443876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.764519 (E_RNA) where: Base-Base interactions energy: -412.271 where: short stacking energy: -155.224 Base-Backbone interact. energy: -0.001 local terms energy: -145.492874 where: bonds (distance) C4'-P energy: -27.494 bonds (distance) P-C4' energy: -20.801 flat angles C4'-P-C4' energy: -27.918 flat angles P-C4'-P energy: -22.864 tors. eta vs tors. theta energy: -46.416 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -557.099681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.099681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.274088 (E_RNA) where: Base-Base interactions energy: -411.400 where: short stacking energy: -155.303 Base-Backbone interact. energy: -0.003 local terms energy: -145.871577 where: bonds (distance) C4'-P energy: -21.789 bonds (distance) P-C4' energy: -17.408 flat angles C4'-P-C4' energy: -33.205 flat angles P-C4'-P energy: -24.229 tors. eta vs tors. theta energy: -49.241 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -555.780793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.780793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.592240 (E_RNA) where: Base-Base interactions energy: -411.013 where: short stacking energy: -156.711 Base-Backbone interact. energy: -0.003 local terms energy: -145.576616 where: bonds (distance) C4'-P energy: -22.804 bonds (distance) P-C4' energy: -19.115 flat angles C4'-P-C4' energy: -29.613 flat angles P-C4'-P energy: -26.017 tors. eta vs tors. theta energy: -48.028 Dist. restrs. and SS energy: 0.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -475.788537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.788537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.708329 (E_RNA) where: Base-Base interactions energy: -372.259 where: short stacking energy: -141.230 Base-Backbone interact. energy: 0.348 local terms energy: -105.797036 where: bonds (distance) C4'-P energy: -12.855 bonds (distance) P-C4' energy: -15.263 flat angles C4'-P-C4' energy: -22.531 flat angles P-C4'-P energy: -13.385 tors. eta vs tors. theta energy: -41.763 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: 10, replica: 8 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -534.673178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.673178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.900607 (E_RNA) where: Base-Base interactions energy: -392.534 where: short stacking energy: -150.288 Base-Backbone interact. energy: -0.241 local terms energy: -142.822634 where: bonds (distance) C4'-P energy: -24.061 bonds (distance) P-C4' energy: -23.043 flat angles C4'-P-C4' energy: -27.558 flat angles P-C4'-P energy: -21.105 tors. eta vs tors. theta energy: -47.056 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.697 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -592.414317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.414317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.542617 (E_RNA) where: Base-Base interactions energy: -432.829 where: short stacking energy: -162.959 Base-Backbone interact. energy: -0.003 local terms energy: -160.584213 where: bonds (distance) C4'-P energy: -24.975 bonds (distance) P-C4' energy: -31.445 flat angles C4'-P-C4' energy: -30.455 flat angles P-C4'-P energy: -24.467 tors. eta vs tors. theta energy: -49.242 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.874 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -595.849914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.849914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.282124 (E_RNA) where: Base-Base interactions energy: -438.891 where: short stacking energy: -166.590 Base-Backbone interact. energy: -0.001 local terms energy: -157.624688 where: bonds (distance) C4'-P energy: -24.794 bonds (distance) P-C4' energy: -25.155 flat angles C4'-P-C4' energy: -30.331 flat angles P-C4'-P energy: -27.354 tors. eta vs tors. theta energy: -49.992 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.234 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -581.089218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.089218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.300720 (E_RNA) where: Base-Base interactions energy: -422.608 where: short stacking energy: -161.313 Base-Backbone interact. energy: -0.003 local terms energy: -159.164412 where: bonds (distance) C4'-P energy: -28.714 bonds (distance) P-C4' energy: -24.936 flat angles C4'-P-C4' energy: -31.736 flat angles P-C4'-P energy: -24.949 tors. eta vs tors. theta energy: -48.830 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.474 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -571.685511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.685511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.974139 (E_RNA) where: Base-Base interactions energy: -408.167 where: short stacking energy: -160.639 Base-Backbone interact. energy: -0.011 local terms energy: -163.796124 where: bonds (distance) C4'-P energy: -30.049 bonds (distance) P-C4' energy: -25.240 flat angles C4'-P-C4' energy: -32.790 flat angles P-C4'-P energy: -28.238 tors. eta vs tors. theta energy: -47.479 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -578.313865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.313865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.559862 (E_RNA) where: Base-Base interactions energy: -418.680 where: short stacking energy: -156.120 Base-Backbone interact. energy: -0.002 local terms energy: -159.877760 where: bonds (distance) C4'-P energy: -24.690 bonds (distance) P-C4' energy: -26.287 flat angles C4'-P-C4' energy: -32.102 flat angles P-C4'-P energy: -28.485 tors. eta vs tors. theta energy: -48.315 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -565.631513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.631513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.782302 (E_RNA) where: Base-Base interactions energy: -415.644 where: short stacking energy: -161.280 Base-Backbone interact. energy: -0.098 local terms energy: -150.040500 where: bonds (distance) C4'-P energy: -23.631 bonds (distance) P-C4' energy: -23.765 flat angles C4'-P-C4' energy: -33.748 flat angles P-C4'-P energy: -18.535 tors. eta vs tors. theta energy: -50.361 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -566.112747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.112747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.268331 (E_RNA) where: Base-Base interactions energy: -417.446 where: short stacking energy: -160.321 Base-Backbone interact. energy: -0.001 local terms energy: -148.821975 where: bonds (distance) C4'-P energy: -18.956 bonds (distance) P-C4' energy: -25.866 flat angles C4'-P-C4' energy: -27.529 flat angles P-C4'-P energy: -26.595 tors. eta vs tors. theta energy: -49.875 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -543.095751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.095751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.440530 (E_RNA) where: Base-Base interactions energy: -401.929 where: short stacking energy: -153.105 Base-Backbone interact. energy: -0.000 local terms energy: -141.511425 where: bonds (distance) C4'-P energy: -17.713 bonds (distance) P-C4' energy: -24.201 flat angles C4'-P-C4' energy: -31.940 flat angles P-C4'-P energy: -17.561 tors. eta vs tors. theta energy: -50.096 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -540.454830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.454830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.750808 (E_RNA) where: Base-Base interactions energy: -407.009 where: short stacking energy: -152.561 Base-Backbone interact. energy: -0.415 local terms energy: -133.326919 where: bonds (distance) C4'-P energy: -23.371 bonds (distance) P-C4' energy: -14.021 flat angles C4'-P-C4' energy: -29.332 flat angles P-C4'-P energy: -17.125 tors. eta vs tors. theta energy: -49.478 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: 3 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -472.964255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.964255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.663157 (E_RNA) where: Base-Base interactions energy: -351.414 where: short stacking energy: -128.291 Base-Backbone interact. energy: -0.015 local terms energy: -124.234287 where: bonds (distance) C4'-P energy: -20.057 bonds (distance) P-C4' energy: -25.749 flat angles C4'-P-C4' energy: -25.119 flat angles P-C4'-P energy: -11.198 tors. eta vs tors. theta energy: -42.111 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: 1, replica: 10 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -596.586960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.586960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.805240 (E_RNA) where: Base-Base interactions energy: -438.117 where: short stacking energy: -168.976 Base-Backbone interact. energy: -0.000 local terms energy: -158.836911 where: bonds (distance) C4'-P energy: -22.981 bonds (distance) P-C4' energy: -30.961 flat angles C4'-P-C4' energy: -31.851 flat angles P-C4'-P energy: -23.568 tors. eta vs tors. theta energy: -49.475 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.149 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -585.757192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.757192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.853968 (E_RNA) where: Base-Base interactions energy: -424.479 where: short stacking energy: -160.056 Base-Backbone interact. energy: -0.001 local terms energy: -161.373135 where: bonds (distance) C4'-P energy: -30.858 bonds (distance) P-C4' energy: -27.315 flat angles C4'-P-C4' energy: -29.995 flat angles P-C4'-P energy: -27.410 tors. eta vs tors. theta energy: -45.795 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -586.961883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.961883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.117675 (E_RNA) where: Base-Base interactions energy: -430.692 where: short stacking energy: -163.150 Base-Backbone interact. energy: -0.003 local terms energy: -156.422338 where: bonds (distance) C4'-P energy: -21.660 bonds (distance) P-C4' energy: -26.915 flat angles C4'-P-C4' energy: -32.194 flat angles P-C4'-P energy: -24.337 tors. eta vs tors. theta energy: -51.316 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: 463 Temperature: 1.050000 Total energy: -577.009108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.009108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.196980 (E_RNA) where: Base-Base interactions energy: -421.183 where: short stacking energy: -162.306 Base-Backbone interact. energy: -0.013 local terms energy: -156.000213 where: bonds (distance) C4'-P energy: -25.791 bonds (distance) P-C4' energy: -31.537 flat angles C4'-P-C4' energy: -31.387 flat angles P-C4'-P energy: -18.965 tors. eta vs tors. theta energy: -48.319 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -573.356122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.356122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.591493 (E_RNA) where: Base-Base interactions energy: -420.445 where: short stacking energy: -161.790 Base-Backbone interact. energy: -0.001 local terms energy: -153.678194 where: bonds (distance) C4'-P energy: -21.101 bonds (distance) P-C4' energy: -26.217 flat angles C4'-P-C4' energy: -31.765 flat angles P-C4'-P energy: -22.154 tors. eta vs tors. theta energy: -52.441 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.532 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -575.910834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.910834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.080624 (E_RNA) where: Base-Base interactions energy: -425.367 where: short stacking energy: -163.658 Base-Backbone interact. energy: -0.001 local terms energy: -150.712845 where: bonds (distance) C4'-P energy: -25.807 bonds (distance) P-C4' energy: -21.194 flat angles C4'-P-C4' energy: -29.282 flat angles P-C4'-P energy: -25.823 tors. eta vs tors. theta energy: -48.607 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: 7, replica: 1 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -551.757603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.757603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.056575 (E_RNA) where: Base-Base interactions energy: -418.238 where: short stacking energy: -157.919 Base-Backbone interact. energy: -0.002 local terms energy: -133.816877 where: bonds (distance) C4'-P energy: -17.785 bonds (distance) P-C4' energy: -23.929 flat angles C4'-P-C4' energy: -33.004 flat angles P-C4'-P energy: -13.144 tors. eta vs tors. theta energy: -45.955 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -553.170720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.170720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.337983 (E_RNA) where: Base-Base interactions energy: -406.017 where: short stacking energy: -147.127 Base-Backbone interact. energy: -0.001 local terms energy: -148.397151 where: bonds (distance) C4'-P energy: -26.980 bonds (distance) P-C4' energy: -24.619 flat angles C4'-P-C4' energy: -28.838 flat angles P-C4'-P energy: -20.835 tors. eta vs tors. theta energy: -47.125 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.077 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -556.976182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.976182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.082375 (E_RNA) where: Base-Base interactions energy: -412.476 where: short stacking energy: -159.716 Base-Backbone interact. energy: -0.001 local terms energy: -144.605230 where: bonds (distance) C4'-P energy: -23.316 bonds (distance) P-C4' energy: -18.486 flat angles C4'-P-C4' energy: -28.932 flat angles P-C4'-P energy: -22.354 tors. eta vs tors. theta energy: -51.517 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -513.817050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.817050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.150525 (E_RNA) where: Base-Base interactions energy: -378.476 where: short stacking energy: -142.055 Base-Backbone interact. energy: -0.001 local terms energy: -135.673467 where: bonds (distance) C4'-P energy: -21.229 bonds (distance) P-C4' energy: -20.240 flat angles C4'-P-C4' energy: -27.516 flat angles P-C4'-P energy: -19.489 tors. eta vs tors. theta energy: -47.200 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -599.120449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.120449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.187235 (E_RNA) where: Base-Base interactions energy: -440.386 where: short stacking energy: -166.705 Base-Backbone interact. energy: -0.000 local terms energy: -158.801315 where: bonds (distance) C4'-P energy: -24.709 bonds (distance) P-C4' energy: -23.768 flat angles C4'-P-C4' energy: -33.990 flat angles P-C4'-P energy: -24.779 tors. eta vs tors. theta energy: -51.556 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -593.499972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.499972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.924245 (E_RNA) where: Base-Base interactions energy: -428.294 where: short stacking energy: -164.659 Base-Backbone interact. energy: 1.519 local terms energy: -167.149195 where: bonds (distance) C4'-P energy: -31.191 bonds (distance) P-C4' energy: -31.083 flat angles C4'-P-C4' energy: -29.500 flat angles P-C4'-P energy: -25.712 tors. eta vs tors. theta energy: -49.663 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -589.052431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.052431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.508527 (E_RNA) where: Base-Base interactions energy: -427.632 where: short stacking energy: -165.915 Base-Backbone interact. energy: -0.001 local terms energy: -161.874791 where: bonds (distance) C4'-P energy: -25.031 bonds (distance) P-C4' energy: -31.795 flat angles C4'-P-C4' energy: -29.740 flat angles P-C4'-P energy: -24.578 tors. eta vs tors. theta energy: -50.731 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -572.636175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.636175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.011768 (E_RNA) where: Base-Base interactions energy: -421.037 where: short stacking energy: -158.918 Base-Backbone interact. energy: -0.000 local terms energy: -152.048560 where: bonds (distance) C4'-P energy: -23.258 bonds (distance) P-C4' energy: -23.978 flat angles C4'-P-C4' energy: -34.197 flat angles P-C4'-P energy: -19.320 tors. eta vs tors. theta energy: -51.295 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.074 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -574.570116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.570116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.825106 (E_RNA) where: Base-Base interactions energy: -423.672 where: short stacking energy: -163.279 Base-Backbone interact. energy: -0.008 local terms energy: -151.144495 where: bonds (distance) C4'-P energy: -23.523 bonds (distance) P-C4' energy: -28.184 flat angles C4'-P-C4' energy: -28.913 flat angles P-C4'-P energy: -22.700 tors. eta vs tors. theta energy: -47.823 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -574.664664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.664664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.383295 (E_RNA) where: Base-Base interactions energy: -420.831 where: short stacking energy: -166.204 Base-Backbone interact. energy: -0.001 local terms energy: -154.551350 where: bonds (distance) C4'-P energy: -30.724 bonds (distance) P-C4' energy: -23.067 flat angles C4'-P-C4' energy: -29.047 flat angles P-C4'-P energy: -21.129 tors. eta vs tors. theta energy: -50.584 Dist. restrs. and SS energy: 0.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -567.849290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.849290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.093411 (E_RNA) where: Base-Base interactions energy: -418.196 where: short stacking energy: -151.492 Base-Backbone interact. energy: -0.001 local terms energy: -149.896839 where: bonds (distance) C4'-P energy: -22.820 bonds (distance) P-C4' energy: -21.585 flat angles C4'-P-C4' energy: -32.582 flat angles P-C4'-P energy: -23.032 tors. eta vs tors. theta energy: -49.879 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -549.182510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.182510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.509082 (E_RNA) where: Base-Base interactions energy: -412.095 where: short stacking energy: -160.622 Base-Backbone interact. energy: -0.004 local terms energy: -137.410311 where: bonds (distance) C4'-P energy: -20.452 bonds (distance) P-C4' energy: -16.634 flat angles C4'-P-C4' energy: -31.796 flat angles P-C4'-P energy: -18.376 tors. eta vs tors. theta energy: -50.151 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: 2 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -544.636026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.636026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.794233 (E_RNA) where: Base-Base interactions energy: -408.146 where: short stacking energy: -160.580 Base-Backbone interact. energy: -0.008 local terms energy: -136.640380 where: bonds (distance) C4'-P energy: -18.726 bonds (distance) P-C4' energy: -12.819 flat angles C4'-P-C4' energy: -30.325 flat angles P-C4'-P energy: -23.291 tors. eta vs tors. theta energy: -51.479 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -532.701268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.701268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.509457 (E_RNA) where: Base-Base interactions energy: -389.997 where: short stacking energy: -145.314 Base-Backbone interact. energy: -0.022 local terms energy: -143.490557 where: bonds (distance) C4'-P energy: -23.915 bonds (distance) P-C4' energy: -25.463 flat angles C4'-P-C4' energy: -27.693 flat angles P-C4'-P energy: -20.184 tors. eta vs tors. theta energy: -46.235 Dist. restrs. and SS energy: 0.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -597.356690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.356690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.655057 (E_RNA) where: Base-Base interactions energy: -434.536 where: short stacking energy: -169.137 Base-Backbone interact. energy: -0.010 local terms energy: -163.109024 where: bonds (distance) C4'-P energy: -26.242 bonds (distance) P-C4' energy: -27.603 flat angles C4'-P-C4' energy: -32.757 flat angles P-C4'-P energy: -26.283 tors. eta vs tors. theta energy: -50.224 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: 9 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -586.063329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.063329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.250067 (E_RNA) where: Base-Base interactions energy: -420.035 where: short stacking energy: -161.218 Base-Backbone interact. energy: -0.001 local terms energy: -166.249535 where: bonds (distance) C4'-P energy: -23.437 bonds (distance) P-C4' energy: -30.860 flat angles C4'-P-C4' energy: -32.529 flat angles P-C4'-P energy: -27.181 tors. eta vs tors. theta energy: -52.243 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.035 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -584.178295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.178295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.426850 (E_RNA) where: Base-Base interactions energy: -428.863 where: short stacking energy: -166.554 Base-Backbone interact. energy: -0.000 local terms energy: -155.563896 where: bonds (distance) C4'-P energy: -24.819 bonds (distance) P-C4' energy: -27.783 flat angles C4'-P-C4' energy: -32.505 flat angles P-C4'-P energy: -22.092 tors. eta vs tors. theta energy: -48.365 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -578.191516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.191516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.321482 (E_RNA) where: Base-Base interactions energy: -413.728 where: short stacking energy: -154.469 Base-Backbone interact. energy: -0.002 local terms energy: -164.890211 where: bonds (distance) C4'-P energy: -31.492 bonds (distance) P-C4' energy: -32.358 flat angles C4'-P-C4' energy: -32.699 flat angles P-C4'-P energy: -20.815 tors. eta vs tors. theta energy: -47.526 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.298 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -562.511960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.511960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.724342 (E_RNA) where: Base-Base interactions energy: -416.969 where: short stacking energy: -166.795 Base-Backbone interact. energy: -0.002 local terms energy: -145.753218 where: bonds (distance) C4'-P energy: -23.556 bonds (distance) P-C4' energy: -26.450 flat angles C4'-P-C4' energy: -28.688 flat angles P-C4'-P energy: -17.681 tors. eta vs tors. theta energy: -49.379 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -569.560700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.560700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.106304 (E_RNA) where: Base-Base interactions energy: -408.587 where: short stacking energy: -163.074 Base-Backbone interact. energy: -0.002 local terms energy: -161.516764 where: bonds (distance) C4'-P energy: -26.001 bonds (distance) P-C4' energy: -29.539 flat angles C4'-P-C4' energy: -31.621 flat angles P-C4'-P energy: -23.643 tors. eta vs tors. theta energy: -50.713 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -559.743002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.743002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.824831 (E_RNA) where: Base-Base interactions energy: -411.509 where: short stacking energy: -158.429 Base-Backbone interact. energy: -0.002 local terms energy: -148.313881 where: bonds (distance) C4'-P energy: -19.086 bonds (distance) P-C4' energy: -26.234 flat angles C4'-P-C4' energy: -31.043 flat angles P-C4'-P energy: -23.469 tors. eta vs tors. theta energy: -48.482 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -555.808085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.808085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.974421 (E_RNA) where: Base-Base interactions energy: -404.520 where: short stacking energy: -152.310 Base-Backbone interact. energy: 0.680 local terms energy: -152.134422 where: bonds (distance) C4'-P energy: -26.136 bonds (distance) P-C4' energy: -24.567 flat angles C4'-P-C4' energy: -31.371 flat angles P-C4'-P energy: -21.950 tors. eta vs tors. theta energy: -48.111 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -547.763652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.763652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.330418 (E_RNA) where: Base-Base interactions energy: -401.143 where: short stacking energy: -150.159 Base-Backbone interact. energy: -0.002 local terms energy: -147.185395 where: bonds (distance) C4'-P energy: -18.828 bonds (distance) P-C4' energy: -28.808 flat angles C4'-P-C4' energy: -29.763 flat angles P-C4'-P energy: -20.813 tors. eta vs tors. theta energy: -48.973 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -532.412253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.412253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.897782 (E_RNA) where: Base-Base interactions energy: -405.346 where: short stacking energy: -148.915 Base-Backbone interact. energy: -0.005 local terms energy: -127.552224 where: bonds (distance) C4'-P energy: -10.167 bonds (distance) P-C4' energy: -18.248 flat angles C4'-P-C4' energy: -31.727 flat angles P-C4'-P energy: -17.520 tors. eta vs tors. theta energy: -49.890 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.005 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -591.002045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.002045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.238449 (E_RNA) where: Base-Base interactions energy: -428.610 where: short stacking energy: -160.772 Base-Backbone interact. energy: -0.002 local terms energy: -166.474654 where: bonds (distance) C4'-P energy: -22.600 bonds (distance) P-C4' energy: -32.077 flat angles C4'-P-C4' energy: -34.140 flat angles P-C4'-P energy: -25.394 tors. eta vs tors. theta energy: -52.263 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.849 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -584.910111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.910111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.959992 (E_RNA) where: Base-Base interactions energy: -426.950 where: short stacking energy: -161.410 Base-Backbone interact. energy: -0.003 local terms energy: -158.006868 where: bonds (distance) C4'-P energy: -27.779 bonds (distance) P-C4' energy: -24.899 flat angles C4'-P-C4' energy: -32.740 flat angles P-C4'-P energy: -20.446 tors. eta vs tors. theta energy: -52.143 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -569.548125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.548125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.010644 (E_RNA) where: Base-Base interactions energy: -415.492 where: short stacking energy: -152.902 Base-Backbone interact. energy: -0.085 local terms energy: -155.098665 where: bonds (distance) C4'-P energy: -29.778 bonds (distance) P-C4' energy: -24.867 flat angles C4'-P-C4' energy: -32.001 flat angles P-C4'-P energy: -20.647 tors. eta vs tors. theta energy: -47.806 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.665 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -575.209188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.209188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.465514 (E_RNA) where: Base-Base interactions energy: -418.207 where: short stacking energy: -160.564 Base-Backbone interact. energy: -0.025 local terms energy: -157.234092 where: bonds (distance) C4'-P energy: -23.868 bonds (distance) P-C4' energy: -30.483 flat angles C4'-P-C4' energy: -29.103 flat angles P-C4'-P energy: -23.334 tors. eta vs tors. theta energy: -50.447 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -573.005900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.005900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.316321 (E_RNA) where: Base-Base interactions energy: -413.065 where: short stacking energy: -156.034 Base-Backbone interact. energy: -0.005 local terms energy: -160.246087 where: bonds (distance) C4'-P energy: -21.266 bonds (distance) P-C4' energy: -29.341 flat angles C4'-P-C4' energy: -31.854 flat angles P-C4'-P energy: -25.574 tors. eta vs tors. theta energy: -52.211 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -567.334785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.334785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.579959 (E_RNA) where: Base-Base interactions energy: -411.983 where: short stacking energy: -155.293 Base-Backbone interact. energy: -0.290 local terms energy: -155.307562 where: bonds (distance) C4'-P energy: -30.684 bonds (distance) P-C4' energy: -22.417 flat angles C4'-P-C4' energy: -27.975 flat angles P-C4'-P energy: -23.419 tors. eta vs tors. theta energy: -50.813 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: 2 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -563.988615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.988615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.160055 (E_RNA) where: Base-Base interactions energy: -413.741 where: short stacking energy: -157.245 Base-Backbone interact. energy: -0.001 local terms energy: -150.417914 where: bonds (distance) C4'-P energy: -24.712 bonds (distance) P-C4' energy: -22.120 flat angles C4'-P-C4' energy: -29.486 flat angles P-C4'-P energy: -24.214 tors. eta vs tors. theta energy: -49.886 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: 8 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -554.792452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.792452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.164942 (E_RNA) where: Base-Base interactions energy: -410.213 where: short stacking energy: -157.881 Base-Backbone interact. energy: -0.001 local terms energy: -144.951446 where: bonds (distance) C4'-P energy: -23.784 bonds (distance) P-C4' energy: -21.716 flat angles C4'-P-C4' energy: -32.962 flat angles P-C4'-P energy: -16.873 tors. eta vs tors. theta energy: -49.617 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -541.137350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.137350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.431406 (E_RNA) where: Base-Base interactions energy: -395.927 where: short stacking energy: -149.411 Base-Backbone interact. energy: -0.003 local terms energy: -145.501604 where: bonds (distance) C4'-P energy: -26.992 bonds (distance) P-C4' energy: -20.969 flat angles C4'-P-C4' energy: -26.491 flat angles P-C4'-P energy: -21.934 tors. eta vs tors. theta energy: -49.116 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -537.671216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.671216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.998830 (E_RNA) where: Base-Base interactions energy: -392.142 where: short stacking energy: -145.325 Base-Backbone interact. energy: -0.002 local terms energy: -145.855279 where: bonds (distance) C4'-P energy: -27.385 bonds (distance) P-C4' energy: -27.525 flat angles C4'-P-C4' energy: -29.087 flat angles P-C4'-P energy: -13.924 tors. eta vs tors. theta energy: -47.934 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -604.127767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.127767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.268419 (E_RNA) where: Base-Base interactions energy: -436.198 where: short stacking energy: -167.586 Base-Backbone interact. energy: -0.043 local terms energy: -168.687152 where: bonds (distance) C4'-P energy: -28.901 bonds (distance) P-C4' energy: -28.644 flat angles C4'-P-C4' energy: -33.267 flat angles P-C4'-P energy: -26.362 tors. eta vs tors. theta energy: -51.513 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.660 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -581.222604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.222604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.266259 (E_RNA) where: Base-Base interactions energy: -425.012 where: short stacking energy: -158.309 Base-Backbone interact. energy: -0.520 local terms energy: -155.734934 where: bonds (distance) C4'-P energy: -21.429 bonds (distance) P-C4' energy: -29.325 flat angles C4'-P-C4' energy: -31.409 flat angles P-C4'-P energy: -24.198 tors. eta vs tors. theta energy: -49.373 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -574.858810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.858810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.175879 (E_RNA) where: Base-Base interactions energy: -417.701 where: short stacking energy: -157.546 Base-Backbone interact. energy: -0.010 local terms energy: -157.464549 where: bonds (distance) C4'-P energy: -28.664 bonds (distance) P-C4' energy: -30.325 flat angles C4'-P-C4' energy: -25.060 flat angles P-C4'-P energy: -23.218 tors. eta vs tors. theta energy: -50.197 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -577.667719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.667719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.036674 (E_RNA) where: Base-Base interactions energy: -424.745 where: short stacking energy: -156.464 Base-Backbone interact. energy: -0.000 local terms energy: -153.917923 where: bonds (distance) C4'-P energy: -26.313 bonds (distance) P-C4' energy: -25.879 flat angles C4'-P-C4' energy: -28.541 flat angles P-C4'-P energy: -22.281 tors. eta vs tors. theta energy: -50.904 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.627 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -570.302718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.302718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.507063 (E_RNA) where: Base-Base interactions energy: -419.448 where: short stacking energy: -157.437 Base-Backbone interact. energy: -0.001 local terms energy: -151.058134 where: bonds (distance) C4'-P energy: -19.659 bonds (distance) P-C4' energy: -29.480 flat angles C4'-P-C4' energy: -30.810 flat angles P-C4'-P energy: -22.029 tors. eta vs tors. theta energy: -49.079 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: 467 Temperature: 1.150000 Total energy: -572.797316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.797316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.224603 (E_RNA) where: Base-Base interactions energy: -417.713 where: short stacking energy: -161.647 Base-Backbone interact. energy: 0.593 local terms energy: -156.104603 where: bonds (distance) C4'-P energy: -25.564 bonds (distance) P-C4' energy: -19.219 flat angles C4'-P-C4' energy: -33.612 flat angles P-C4'-P energy: -25.630 tors. eta vs tors. theta energy: -52.080 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -552.793132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.793132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.252077 (E_RNA) where: Base-Base interactions energy: -413.431 where: short stacking energy: -150.964 Base-Backbone interact. energy: -0.001 local terms energy: -139.819853 where: bonds (distance) C4'-P energy: -12.764 bonds (distance) P-C4' energy: -25.765 flat angles C4'-P-C4' energy: -30.361 flat angles P-C4'-P energy: -21.890 tors. eta vs tors. theta energy: -49.039 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -560.029862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.029862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.468597 (E_RNA) where: Base-Base interactions energy: -414.023 where: short stacking energy: -156.351 Base-Backbone interact. energy: -0.005 local terms energy: -146.440409 where: bonds (distance) C4'-P energy: -26.604 bonds (distance) P-C4' energy: -25.517 flat angles C4'-P-C4' energy: -30.864 flat angles P-C4'-P energy: -15.288 tors. eta vs tors. theta energy: -48.168 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -537.237582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.237582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.599312 (E_RNA) where: Base-Base interactions energy: -396.447 where: short stacking energy: -153.204 Base-Backbone interact. energy: -0.001 local terms energy: -142.151299 where: bonds (distance) C4'-P energy: -21.954 bonds (distance) P-C4' energy: -17.201 flat angles C4'-P-C4' energy: -31.733 flat angles P-C4'-P energy: -22.777 tors. eta vs tors. theta energy: -48.486 Dist. restrs. and SS energy: 1.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -540.508895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.508895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.926746 (E_RNA) where: Base-Base interactions energy: -399.928 where: short stacking energy: -150.561 Base-Backbone interact. energy: -0.140 local terms energy: -141.546260 where: bonds (distance) C4'-P energy: -20.611 bonds (distance) P-C4' energy: -21.316 flat angles C4'-P-C4' energy: -29.752 flat angles P-C4'-P energy: -22.018 tors. eta vs tors. theta energy: -47.849 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.687 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -591.684791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.684791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.909225 (E_RNA) where: Base-Base interactions energy: -430.996 where: short stacking energy: -162.061 Base-Backbone interact. energy: -0.004 local terms energy: -163.331752 where: bonds (distance) C4'-P energy: -34.420 bonds (distance) P-C4' energy: -24.094 flat angles C4'-P-C4' energy: -28.642 flat angles P-C4'-P energy: -25.920 tors. eta vs tors. theta energy: -50.255 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.422 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -585.715896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.715896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.135068 (E_RNA) where: Base-Base interactions energy: -423.282 where: short stacking energy: -161.468 Base-Backbone interact. energy: -0.001 local terms energy: -162.851876 where: bonds (distance) C4'-P energy: -27.302 bonds (distance) P-C4' energy: -28.779 flat angles C4'-P-C4' energy: -32.572 flat angles P-C4'-P energy: -23.301 tors. eta vs tors. theta energy: -50.899 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -589.981614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.981614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.190607 (E_RNA) where: Base-Base interactions energy: -426.942 where: short stacking energy: -159.976 Base-Backbone interact. energy: -0.000 local terms energy: -163.248447 where: bonds (distance) C4'-P energy: -21.991 bonds (distance) P-C4' energy: -31.577 flat angles C4'-P-C4' energy: -32.289 flat angles P-C4'-P energy: -25.611 tors. eta vs tors. theta energy: -51.780 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -571.980377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.980377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.330266 (E_RNA) where: Base-Base interactions energy: -415.160 where: short stacking energy: -158.335 Base-Backbone interact. energy: -0.009 local terms energy: -157.161534 where: bonds (distance) C4'-P energy: -26.393 bonds (distance) P-C4' energy: -29.126 flat angles C4'-P-C4' energy: -33.186 flat angles P-C4'-P energy: -21.150 tors. eta vs tors. theta energy: -47.307 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: 7 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -564.627548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.627548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.249874 (E_RNA) where: Base-Base interactions energy: -418.418 where: short stacking energy: -160.922 Base-Backbone interact. energy: -0.001 local terms energy: -146.831275 where: bonds (distance) C4'-P energy: -24.465 bonds (distance) P-C4' energy: -25.347 flat angles C4'-P-C4' energy: -28.883 flat angles P-C4'-P energy: -18.977 tors. eta vs tors. theta energy: -49.160 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -566.556049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.556049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.805746 (E_RNA) where: Base-Base interactions energy: -416.201 where: short stacking energy: -156.322 Base-Backbone interact. energy: -0.003 local terms energy: -150.602179 where: bonds (distance) C4'-P energy: -25.119 bonds (distance) P-C4' energy: -19.494 flat angles C4'-P-C4' energy: -32.686 flat angles P-C4'-P energy: -25.249 tors. eta vs tors. theta energy: -48.053 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -546.249173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.249173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.363986 (E_RNA) where: Base-Base interactions energy: -402.793 where: short stacking energy: -152.430 Base-Backbone interact. energy: -0.021 local terms energy: -143.550111 where: bonds (distance) C4'-P energy: -20.344 bonds (distance) P-C4' energy: -31.395 flat angles C4'-P-C4' energy: -25.004 flat angles P-C4'-P energy: -20.380 tors. eta vs tors. theta energy: -46.427 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -543.436096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.436096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.779182 (E_RNA) where: Base-Base interactions energy: -391.080 where: short stacking energy: -147.730 Base-Backbone interact. energy: -0.001 local terms energy: -152.941668 where: bonds (distance) C4'-P energy: -28.365 bonds (distance) P-C4' energy: -25.257 flat angles C4'-P-C4' energy: -31.197 flat angles P-C4'-P energy: -21.897 tors. eta vs tors. theta energy: -46.226 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.244 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -526.556879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.556879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.948177 (E_RNA) where: Base-Base interactions energy: -392.984 where: short stacking energy: -144.994 Base-Backbone interact. energy: -0.013 local terms energy: -137.059528 where: bonds (distance) C4'-P energy: -24.864 bonds (distance) P-C4' energy: -18.767 flat angles C4'-P-C4' energy: -23.463 flat angles P-C4'-P energy: -20.542 tors. eta vs tors. theta energy: -49.424 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.108 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -537.528315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.528315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.136156 (E_RNA) where: Base-Base interactions energy: -402.546 where: short stacking energy: -151.159 Base-Backbone interact. energy: -0.017 local terms energy: -135.573517 where: bonds (distance) C4'-P energy: -18.518 bonds (distance) P-C4' energy: -18.646 flat angles C4'-P-C4' energy: -29.930 flat angles P-C4'-P energy: -17.681 tors. eta vs tors. theta energy: -50.798 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -588.408598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.408598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.438278 (E_RNA) where: Base-Base interactions energy: -427.112 where: short stacking energy: -158.989 Base-Backbone interact. energy: -0.002 local terms energy: -161.325836 where: bonds (distance) C4'-P energy: -26.137 bonds (distance) P-C4' energy: -31.473 flat angles C4'-P-C4' energy: -30.674 flat angles P-C4'-P energy: -22.486 tors. eta vs tors. theta energy: -50.555 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.001 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -592.409955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.409955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.465719 (E_RNA) where: Base-Base interactions energy: -439.777 where: short stacking energy: -166.175 Base-Backbone interact. energy: -0.002 local terms energy: -152.686952 where: bonds (distance) C4'-P energy: -28.728 bonds (distance) P-C4' energy: -27.708 flat angles C4'-P-C4' energy: -24.889 flat angles P-C4'-P energy: -22.372 tors. eta vs tors. theta energy: -48.991 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -583.138833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.138833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.444230 (E_RNA) where: Base-Base interactions energy: -416.256 where: short stacking energy: -161.987 Base-Backbone interact. energy: -0.239 local terms energy: -167.856368 where: bonds (distance) C4'-P energy: -29.684 bonds (distance) P-C4' energy: -31.054 flat angles C4'-P-C4' energy: -28.885 flat angles P-C4'-P energy: -28.197 tors. eta vs tors. theta energy: -50.036 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.907 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -576.713766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.713766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.153522 (E_RNA) where: Base-Base interactions energy: -422.753 where: short stacking energy: -160.336 Base-Backbone interact. energy: -0.005 local terms energy: -154.989612 where: bonds (distance) C4'-P energy: -22.616 bonds (distance) P-C4' energy: -25.297 flat angles C4'-P-C4' energy: -30.090 flat angles P-C4'-P energy: -25.393 tors. eta vs tors. theta energy: -51.593 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.594 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -567.997946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.997946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.415792 (E_RNA) where: Base-Base interactions energy: -424.058 where: short stacking energy: -158.625 Base-Backbone interact. energy: -0.001 local terms energy: -144.357031 where: bonds (distance) C4'-P energy: -17.693 bonds (distance) P-C4' energy: -19.726 flat angles C4'-P-C4' energy: -30.271 flat angles P-C4'-P energy: -26.518 tors. eta vs tors. theta energy: -50.148 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: 469 Temperature: 1.150000 Total energy: -560.259032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.259032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.506130 (E_RNA) where: Base-Base interactions energy: -412.508 where: short stacking energy: -152.856 Base-Backbone interact. energy: -0.009 local terms energy: -147.989338 where: bonds (distance) C4'-P energy: -19.337 bonds (distance) P-C4' energy: -30.061 flat angles C4'-P-C4' energy: -27.927 flat angles P-C4'-P energy: -21.824 tors. eta vs tors. theta energy: -48.841 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -557.092676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.092676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.735172 (E_RNA) where: Base-Base interactions energy: -404.367 where: short stacking energy: -150.534 Base-Backbone interact. energy: -0.005 local terms energy: -153.363841 where: bonds (distance) C4'-P energy: -26.599 bonds (distance) P-C4' energy: -30.503 flat angles C4'-P-C4' energy: -27.603 flat angles P-C4'-P energy: -19.982 tors. eta vs tors. theta energy: -48.677 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -541.042962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.042962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.801430 (E_RNA) where: Base-Base interactions energy: -407.224 where: short stacking energy: -157.879 Base-Backbone interact. energy: -0.124 local terms energy: -138.376689 where: bonds (distance) C4'-P energy: -26.628 bonds (distance) P-C4' energy: -17.948 flat angles C4'-P-C4' energy: -26.144 flat angles P-C4'-P energy: -17.639 tors. eta vs tors. theta energy: -50.017 Dist. restrs. and SS energy: 0.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.923 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -540.448483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.448483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.746158 (E_RNA) where: Base-Base interactions energy: -402.711 where: short stacking energy: -151.594 Base-Backbone interact. energy: -0.000 local terms energy: -140.179321 where: bonds (distance) C4'-P energy: -23.778 bonds (distance) P-C4' energy: -16.705 flat angles C4'-P-C4' energy: -29.104 flat angles P-C4'-P energy: -21.784 tors. eta vs tors. theta energy: -48.808 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.145 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -538.661069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.661069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.516091 (E_RNA) where: Base-Base interactions energy: -400.804 where: short stacking energy: -152.238 Base-Backbone interact. energy: 0.089 local terms energy: -138.963536 where: bonds (distance) C4'-P energy: -15.098 bonds (distance) P-C4' energy: -27.970 flat angles C4'-P-C4' energy: -29.373 flat angles P-C4'-P energy: -19.665 tors. eta vs tors. theta energy: -46.858 Dist. restrs. and SS energy: 0.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.162 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -594.671526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.671526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.872391 (E_RNA) where: Base-Base interactions energy: -438.208 where: short stacking energy: -169.685 Base-Backbone interact. energy: -0.001 local terms energy: -156.663568 where: bonds (distance) C4'-P energy: -27.532 bonds (distance) P-C4' energy: -26.808 flat angles C4'-P-C4' energy: -29.350 flat angles P-C4'-P energy: -21.581 tors. eta vs tors. theta energy: -51.392 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -584.462514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.462514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.656193 (E_RNA) where: Base-Base interactions energy: -429.255 where: short stacking energy: -158.413 Base-Backbone interact. energy: -0.003 local terms energy: -155.398475 where: bonds (distance) C4'-P energy: -26.304 bonds (distance) P-C4' energy: -24.315 flat angles C4'-P-C4' energy: -28.474 flat angles P-C4'-P energy: -26.179 tors. eta vs tors. theta energy: -50.127 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -586.689692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.689692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.874065 (E_RNA) where: Base-Base interactions energy: -427.582 where: short stacking energy: -161.393 Base-Backbone interact. energy: -0.149 local terms energy: -159.142476 where: bonds (distance) C4'-P energy: -24.815 bonds (distance) P-C4' energy: -28.031 flat angles C4'-P-C4' energy: -31.691 flat angles P-C4'-P energy: -23.330 tors. eta vs tors. theta energy: -51.275 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: 9 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -577.805931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.805931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.985800 (E_RNA) where: Base-Base interactions energy: -421.351 where: short stacking energy: -155.153 Base-Backbone interact. energy: -0.575 local terms energy: -156.666446 where: bonds (distance) C4'-P energy: -24.623 bonds (distance) P-C4' energy: -25.474 flat angles C4'-P-C4' energy: -33.283 flat angles P-C4'-P energy: -25.813 tors. eta vs tors. theta energy: -47.473 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.606 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -572.217486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.217486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.883865 (E_RNA) where: Base-Base interactions energy: -404.831 where: short stacking energy: -149.981 Base-Backbone interact. energy: -0.001 local terms energy: -168.051904 where: bonds (distance) C4'-P energy: -33.293 bonds (distance) P-C4' energy: -30.121 flat angles C4'-P-C4' energy: -32.104 flat angles P-C4'-P energy: -25.194 tors. eta vs tors. theta energy: -47.339 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -568.402785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.402785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.717034 (E_RNA) where: Base-Base interactions energy: -413.801 where: short stacking energy: -159.602 Base-Backbone interact. energy: -0.004 local terms energy: -154.911604 where: bonds (distance) C4'-P energy: -25.163 bonds (distance) P-C4' energy: -31.005 flat angles C4'-P-C4' energy: -27.905 flat angles P-C4'-P energy: -21.508 tors. eta vs tors. theta energy: -49.330 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -571.358156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.358156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.374169 (E_RNA) where: Base-Base interactions energy: -413.751 where: short stacking energy: -151.893 Base-Backbone interact. energy: -0.013 local terms energy: -157.610111 where: bonds (distance) C4'-P energy: -28.939 bonds (distance) P-C4' energy: -27.687 flat angles C4'-P-C4' energy: -30.999 flat angles P-C4'-P energy: -21.372 tors. eta vs tors. theta energy: -48.613 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -537.297754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.297754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.828913 (E_RNA) where: Base-Base interactions energy: -397.539 where: short stacking energy: -154.467 Base-Backbone interact. energy: -0.045 local terms energy: -140.244682 where: bonds (distance) C4'-P energy: -27.606 bonds (distance) P-C4' energy: -22.675 flat angles C4'-P-C4' energy: -24.382 flat angles P-C4'-P energy: -16.040 tors. eta vs tors. theta energy: -49.543 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -550.105220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.105220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.832972 (E_RNA) where: Base-Base interactions energy: -404.740 where: short stacking energy: -154.276 Base-Backbone interact. energy: -0.041 local terms energy: -146.051613 where: bonds (distance) C4'-P energy: -27.576 bonds (distance) P-C4' energy: -23.670 flat angles C4'-P-C4' energy: -29.804 flat angles P-C4'-P energy: -19.448 tors. eta vs tors. theta energy: -45.554 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: 470 Temperature: 1.350000 Total energy: -527.751332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.751332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.436562 (E_RNA) where: Base-Base interactions energy: -391.992 where: short stacking energy: -154.661 Base-Backbone interact. energy: -0.128 local terms energy: -139.328183 where: bonds (distance) C4'-P energy: -20.342 bonds (distance) P-C4' energy: -21.708 flat angles C4'-P-C4' energy: -28.926 flat angles P-C4'-P energy: -19.506 tors. eta vs tors. theta energy: -48.847 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.011 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -599.431498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.431498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.616732 (E_RNA) where: Base-Base interactions energy: -428.936 where: short stacking energy: -158.874 Base-Backbone interact. energy: -0.001 local terms energy: -170.680194 where: bonds (distance) C4'-P energy: -28.678 bonds (distance) P-C4' energy: -26.691 flat angles C4'-P-C4' energy: -36.823 flat angles P-C4'-P energy: -27.837 tors. eta vs tors. theta energy: -50.652 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -595.486110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.486110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.636129 (E_RNA) where: Base-Base interactions energy: -432.710 where: short stacking energy: -165.574 Base-Backbone interact. energy: -0.000 local terms energy: -162.926317 where: bonds (distance) C4'-P energy: -26.587 bonds (distance) P-C4' energy: -28.116 flat angles C4'-P-C4' energy: -32.650 flat angles P-C4'-P energy: -23.827 tors. eta vs tors. theta energy: -51.746 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: 6 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -584.646191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.646191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.034288 (E_RNA) where: Base-Base interactions energy: -422.431 where: short stacking energy: -163.825 Base-Backbone interact. energy: -0.011 local terms energy: -163.377357 where: bonds (distance) C4'-P energy: -26.393 bonds (distance) P-C4' energy: -30.012 flat angles C4'-P-C4' energy: -34.637 flat angles P-C4'-P energy: -21.904 tors. eta vs tors. theta energy: -50.432 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.785 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -572.517634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.517634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.829696 (E_RNA) where: Base-Base interactions energy: -420.487 where: short stacking energy: -161.243 Base-Backbone interact. energy: -0.001 local terms energy: -152.341068 where: bonds (distance) C4'-P energy: -25.407 bonds (distance) P-C4' energy: -25.156 flat angles C4'-P-C4' energy: -28.817 flat angles P-C4'-P energy: -23.454 tors. eta vs tors. theta energy: -49.507 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -569.237436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.237436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.399792 (E_RNA) where: Base-Base interactions energy: -414.786 where: short stacking energy: -158.701 Base-Backbone interact. energy: -0.002 local terms energy: -155.101000 where: bonds (distance) C4'-P energy: -25.530 bonds (distance) P-C4' energy: -25.583 flat angles C4'-P-C4' energy: -33.309 flat angles P-C4'-P energy: -23.831 tors. eta vs tors. theta energy: -46.848 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.489 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -568.055495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.055495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.284556 (E_RNA) where: Base-Base interactions energy: -410.808 where: short stacking energy: -157.155 Base-Backbone interact. energy: -0.111 local terms energy: -157.651097 where: bonds (distance) C4'-P energy: -25.848 bonds (distance) P-C4' energy: -30.968 flat angles C4'-P-C4' energy: -32.305 flat angles P-C4'-P energy: -21.501 tors. eta vs tors. theta energy: -47.029 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.286 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -563.822040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.822040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.408619 (E_RNA) where: Base-Base interactions energy: -412.108 where: short stacking energy: -154.047 Base-Backbone interact. energy: -0.003 local terms energy: -152.298345 where: bonds (distance) C4'-P energy: -24.910 bonds (distance) P-C4' energy: -26.554 flat angles C4'-P-C4' energy: -30.437 flat angles P-C4'-P energy: -20.733 tors. eta vs tors. theta energy: -49.664 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: 8, replica: 4 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -560.628384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.628384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.007615 (E_RNA) where: Base-Base interactions energy: -416.902 where: short stacking energy: -163.233 Base-Backbone interact. energy: -0.001 local terms energy: -144.105197 where: bonds (distance) C4'-P energy: -21.439 bonds (distance) P-C4' energy: -24.586 flat angles C4'-P-C4' energy: -28.821 flat angles P-C4'-P energy: -19.230 tors. eta vs tors. theta energy: -50.029 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -532.680598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.680598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.291366 (E_RNA) where: Base-Base interactions energy: -393.307 where: short stacking energy: -144.514 Base-Backbone interact. energy: -0.016 local terms energy: -139.968084 where: bonds (distance) C4'-P energy: -26.247 bonds (distance) P-C4' energy: -23.063 flat angles C4'-P-C4' energy: -21.312 flat angles P-C4'-P energy: -20.887 tors. eta vs tors. theta energy: -48.459 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -534.148063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.148063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.397715 (E_RNA) where: Base-Base interactions energy: -404.584 where: short stacking energy: -150.974 Base-Backbone interact. energy: -0.007 local terms energy: -133.226593 where: bonds (distance) C4'-P energy: -22.816 bonds (distance) P-C4' energy: -18.836 flat angles C4'-P-C4' energy: -26.422 flat angles P-C4'-P energy: -16.768 tors. eta vs tors. theta energy: -48.385 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.420 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -600.372339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.372339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.476536 (E_RNA) where: Base-Base interactions energy: -431.060 where: short stacking energy: -166.060 Base-Backbone interact. energy: -0.001 local terms energy: -169.415659 where: bonds (distance) C4'-P energy: -30.616 bonds (distance) P-C4' energy: -27.450 flat angles C4'-P-C4' energy: -33.065 flat angles P-C4'-P energy: -25.617 tors. eta vs tors. theta energy: -52.667 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -598.486520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.486520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.040350 (E_RNA) where: Base-Base interactions energy: -434.375 where: short stacking energy: -165.882 Base-Backbone interact. energy: -0.001 local terms energy: -164.663577 where: bonds (distance) C4'-P energy: -30.370 bonds (distance) P-C4' energy: -20.884 flat angles C4'-P-C4' energy: -34.891 flat angles P-C4'-P energy: -27.412 tors. eta vs tors. theta energy: -51.107 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: 3, replica: 10 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -579.801779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.801779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.066545 (E_RNA) where: Base-Base interactions energy: -425.903 where: short stacking energy: -156.622 Base-Backbone interact. energy: -0.001 local terms energy: -154.162504 where: bonds (distance) C4'-P energy: -29.973 bonds (distance) P-C4' energy: -25.125 flat angles C4'-P-C4' energy: -28.458 flat angles P-C4'-P energy: -22.699 tors. eta vs tors. theta energy: -47.907 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -575.587614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.587614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.775067 (E_RNA) where: Base-Base interactions energy: -421.321 where: short stacking energy: -154.592 Base-Backbone interact. energy: -0.241 local terms energy: -154.673836 where: bonds (distance) C4'-P energy: -21.490 bonds (distance) P-C4' energy: -26.577 flat angles C4'-P-C4' energy: -31.511 flat angles P-C4'-P energy: -23.392 tors. eta vs tors. theta energy: -51.703 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.461 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -564.039571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.039571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.650854 (E_RNA) where: Base-Base interactions energy: -415.703 where: short stacking energy: -155.275 Base-Backbone interact. energy: -0.165 local terms energy: -150.057642 where: bonds (distance) C4'-P energy: -25.696 bonds (distance) P-C4' energy: -28.280 flat angles C4'-P-C4' energy: -30.900 flat angles P-C4'-P energy: -19.105 tors. eta vs tors. theta energy: -46.077 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.275 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -567.859311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.859311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.070628 (E_RNA) where: Base-Base interactions energy: -410.098 where: short stacking energy: -154.187 Base-Backbone interact. energy: -0.006 local terms energy: -157.966546 where: bonds (distance) C4'-P energy: -21.544 bonds (distance) P-C4' energy: -35.341 flat angles C4'-P-C4' energy: -31.111 flat angles P-C4'-P energy: -20.942 tors. eta vs tors. theta energy: -49.029 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -565.545340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.545340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.825338 (E_RNA) where: Base-Base interactions energy: -417.909 where: short stacking energy: -158.924 Base-Backbone interact. energy: -0.003 local terms energy: -148.030081 where: bonds (distance) C4'-P energy: -27.420 bonds (distance) P-C4' energy: -22.802 flat angles C4'-P-C4' energy: -26.683 flat angles P-C4'-P energy: -21.492 tors. eta vs tors. theta energy: -49.633 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.117 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -551.021390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.021390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.481840 (E_RNA) where: Base-Base interactions energy: -404.593 where: short stacking energy: -153.490 Base-Backbone interact. energy: -0.000 local terms energy: -146.888909 where: bonds (distance) C4'-P energy: -19.785 bonds (distance) P-C4' energy: -22.400 flat angles C4'-P-C4' energy: -36.216 flat angles P-C4'-P energy: -20.190 tors. eta vs tors. theta energy: -48.298 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -537.296482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.296482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.672902 (E_RNA) where: Base-Base interactions energy: -411.302 where: short stacking energy: -152.276 Base-Backbone interact. energy: -0.222 local terms energy: -129.394702 where: bonds (distance) C4'-P energy: -19.503 bonds (distance) P-C4' energy: -15.916 flat angles C4'-P-C4' energy: -29.501 flat angles P-C4'-P energy: -16.862 tors. eta vs tors. theta energy: -47.613 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.245 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -532.655705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.655705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.773797 (E_RNA) where: Base-Base interactions energy: -396.590 where: short stacking energy: -147.455 Base-Backbone interact. energy: -0.134 local terms energy: -136.050194 where: bonds (distance) C4'-P energy: -18.448 bonds (distance) P-C4' energy: -19.103 flat angles C4'-P-C4' energy: -27.620 flat angles P-C4'-P energy: -25.279 tors. eta vs tors. theta energy: -45.600 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -603.462473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.462473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.915988 (E_RNA) where: Base-Base interactions energy: -432.599 where: short stacking energy: -166.582 Base-Backbone interact. energy: -0.041 local terms energy: -171.276116 where: bonds (distance) C4'-P energy: -29.885 bonds (distance) P-C4' energy: -31.420 flat angles C4'-P-C4' energy: -34.474 flat angles P-C4'-P energy: -24.321 tors. eta vs tors. theta energy: -51.177 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -590.953747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.953747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.056800 (E_RNA) where: Base-Base interactions energy: -426.956 where: short stacking energy: -161.659 Base-Backbone interact. energy: -0.020 local terms energy: -164.080712 where: bonds (distance) C4'-P energy: -29.484 bonds (distance) P-C4' energy: -33.038 flat angles C4'-P-C4' energy: -28.664 flat angles P-C4'-P energy: -22.468 tors. eta vs tors. theta energy: -50.426 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -589.944226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.944226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.123551 (E_RNA) where: Base-Base interactions energy: -423.356 where: short stacking energy: -156.941 Base-Backbone interact. energy: -0.002 local terms energy: -166.764807 where: bonds (distance) C4'-P energy: -32.243 bonds (distance) P-C4' energy: -30.596 flat angles C4'-P-C4' energy: -29.762 flat angles P-C4'-P energy: -22.865 tors. eta vs tors. theta energy: -51.299 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: 4, replica: 3 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -556.459596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.459596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.805416 (E_RNA) where: Base-Base interactions energy: -410.486 where: short stacking energy: -157.899 Base-Backbone interact. energy: -0.009 local terms energy: -146.309963 where: bonds (distance) C4'-P energy: -25.768 bonds (distance) P-C4' energy: -22.441 flat angles C4'-P-C4' energy: -29.132 flat angles P-C4'-P energy: -22.575 tors. eta vs tors. theta energy: -46.393 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -564.036167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.036167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.203751 (E_RNA) where: Base-Base interactions energy: -409.105 where: short stacking energy: -155.088 Base-Backbone interact. energy: -0.005 local terms energy: -155.093453 where: bonds (distance) C4'-P energy: -26.346 bonds (distance) P-C4' energy: -29.021 flat angles C4'-P-C4' energy: -29.591 flat angles P-C4'-P energy: -21.013 tors. eta vs tors. theta energy: -49.122 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -571.915613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.915613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.070007 (E_RNA) where: Base-Base interactions energy: -411.483 where: short stacking energy: -160.987 Base-Backbone interact. energy: -0.012 local terms energy: -160.631915 where: bonds (distance) C4'-P energy: -25.026 bonds (distance) P-C4' energy: -28.428 flat angles C4'-P-C4' energy: -32.926 flat angles P-C4'-P energy: -24.556 tors. eta vs tors. theta energy: -49.695 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.057 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -572.315211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.315211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.505658 (E_RNA) where: Base-Base interactions energy: -422.108 where: short stacking energy: -158.038 Base-Backbone interact. energy: -0.011 local terms energy: -150.920385 where: bonds (distance) C4'-P energy: -19.723 bonds (distance) P-C4' energy: -31.767 flat angles C4'-P-C4' energy: -30.083 flat angles P-C4'-P energy: -17.438 tors. eta vs tors. theta energy: -51.910 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.534 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -567.162867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.162867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.431264 (E_RNA) where: Base-Base interactions energy: -415.769 where: short stacking energy: -156.962 Base-Backbone interact. energy: -0.001 local terms energy: -152.246401 where: bonds (distance) C4'-P energy: -21.138 bonds (distance) P-C4' energy: -26.041 flat angles C4'-P-C4' energy: -30.230 flat angles P-C4'-P energy: -26.666 tors. eta vs tors. theta energy: -48.171 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.585 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -537.275063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.275063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.380465 (E_RNA) where: Base-Base interactions energy: -404.138 where: short stacking energy: -150.450 Base-Backbone interact. energy: 2.052 local terms energy: -135.294483 where: bonds (distance) C4'-P energy: -20.281 bonds (distance) P-C4' energy: -21.871 flat angles C4'-P-C4' energy: -26.841 flat angles P-C4'-P energy: -18.566 tors. eta vs tors. theta energy: -47.736 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -534.507455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.507455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.887573 (E_RNA) where: Base-Base interactions energy: -388.045 where: short stacking energy: -147.090 Base-Backbone interact. energy: -0.110 local terms energy: -148.733390 where: bonds (distance) C4'-P energy: -15.699 bonds (distance) P-C4' energy: -29.317 flat angles C4'-P-C4' energy: -33.650 flat angles P-C4'-P energy: -23.773 tors. eta vs tors. theta energy: -46.294 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: 1, replica: 7 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -598.402613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.402613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.653839 (E_RNA) where: Base-Base interactions energy: -431.365 where: short stacking energy: -162.749 Base-Backbone interact. energy: -0.122 local terms energy: -167.167003 where: bonds (distance) C4'-P energy: -28.043 bonds (distance) P-C4' energy: -27.010 flat angles C4'-P-C4' energy: -33.767 flat angles P-C4'-P energy: -27.765 tors. eta vs tors. theta energy: -50.582 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: 10 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -584.159256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.159256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.550584 (E_RNA) where: Base-Base interactions energy: -420.587 where: short stacking energy: -161.315 Base-Backbone interact. energy: -0.242 local terms energy: -163.721739 where: bonds (distance) C4'-P energy: -28.761 bonds (distance) P-C4' energy: -30.016 flat angles C4'-P-C4' energy: -29.266 flat angles P-C4'-P energy: -24.541 tors. eta vs tors. theta energy: -51.137 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -579.777218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.777218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.044444 (E_RNA) where: Base-Base interactions energy: -425.205 where: short stacking energy: -159.560 Base-Backbone interact. energy: -0.123 local terms energy: -154.716157 where: bonds (distance) C4'-P energy: -30.682 bonds (distance) P-C4' energy: -23.482 flat angles C4'-P-C4' energy: -33.576 flat angles P-C4'-P energy: -17.642 tors. eta vs tors. theta energy: -49.334 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -565.255118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.255118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.501055 (E_RNA) where: Base-Base interactions energy: -410.106 where: short stacking energy: -159.683 Base-Backbone interact. energy: -0.072 local terms energy: -155.322637 where: bonds (distance) C4'-P energy: -27.021 bonds (distance) P-C4' energy: -28.031 flat angles C4'-P-C4' energy: -30.241 flat angles P-C4'-P energy: -19.209 tors. eta vs tors. theta energy: -50.820 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -570.017599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.017599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.227708 (E_RNA) where: Base-Base interactions energy: -417.431 where: short stacking energy: -155.258 Base-Backbone interact. energy: -0.002 local terms energy: -154.110766 where: bonds (distance) C4'-P energy: -24.224 bonds (distance) P-C4' energy: -25.587 flat angles C4'-P-C4' energy: -29.494 flat angles P-C4'-P energy: -27.230 tors. eta vs tors. theta energy: -47.575 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.316 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -560.385711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.385711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.953948 (E_RNA) where: Base-Base interactions energy: -407.987 where: short stacking energy: -157.718 Base-Backbone interact. energy: -0.006 local terms energy: -152.961139 where: bonds (distance) C4'-P energy: -25.652 bonds (distance) P-C4' energy: -26.424 flat angles C4'-P-C4' energy: -30.934 flat angles P-C4'-P energy: -22.022 tors. eta vs tors. theta energy: -47.928 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -568.377827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.377827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.772115 (E_RNA) where: Base-Base interactions energy: -415.283 where: short stacking energy: -161.671 Base-Backbone interact. energy: -0.000 local terms energy: -153.678914 where: bonds (distance) C4'-P energy: -25.813 bonds (distance) P-C4' energy: -27.184 flat angles C4'-P-C4' energy: -29.390 flat angles P-C4'-P energy: -23.311 tors. eta vs tors. theta energy: -47.980 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.190 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -540.340494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.340494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.439263 (E_RNA) where: Base-Base interactions energy: -401.341 where: short stacking energy: -148.882 Base-Backbone interact. energy: -0.001 local terms energy: -140.174785 where: bonds (distance) C4'-P energy: -21.875 bonds (distance) P-C4' energy: -16.235 flat angles C4'-P-C4' energy: -29.873 flat angles P-C4'-P energy: -21.810 tors. eta vs tors. theta energy: -50.382 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.078 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -561.524073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.524073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.761281 (E_RNA) where: Base-Base interactions energy: -393.825 where: short stacking energy: -150.393 Base-Backbone interact. energy: -0.607 local terms energy: -167.328638 where: bonds (distance) C4'-P energy: -30.620 bonds (distance) P-C4' energy: -35.570 flat angles C4'-P-C4' energy: -32.368 flat angles P-C4'-P energy: -20.492 tors. eta vs tors. theta energy: -48.280 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -544.139503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.139503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.370232 (E_RNA) where: Base-Base interactions energy: -400.583 where: short stacking energy: -154.491 Base-Backbone interact. energy: 0.782 local terms energy: -144.569382 where: bonds (distance) C4'-P energy: -24.897 bonds (distance) P-C4' energy: -23.177 flat angles C4'-P-C4' energy: -29.178 flat angles P-C4'-P energy: -23.461 tors. eta vs tors. theta energy: -43.856 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -597.837759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.837759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.158398 (E_RNA) where: Base-Base interactions energy: -428.249 where: short stacking energy: -163.000 Base-Backbone interact. energy: -0.000 local terms energy: -169.909045 where: bonds (distance) C4'-P energy: -30.366 bonds (distance) P-C4' energy: -29.872 flat angles C4'-P-C4' energy: -30.850 flat angles P-C4'-P energy: -26.714 tors. eta vs tors. theta energy: -52.107 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -595.177303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.177303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.419710 (E_RNA) where: Base-Base interactions energy: -433.187 where: short stacking energy: -166.580 Base-Backbone interact. energy: -0.003 local terms energy: -162.229597 where: bonds (distance) C4'-P energy: -29.365 bonds (distance) P-C4' energy: -27.708 flat angles C4'-P-C4' energy: -30.035 flat angles P-C4'-P energy: -26.811 tors. eta vs tors. theta energy: -48.311 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -577.805993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.805993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.964322 (E_RNA) where: Base-Base interactions energy: -420.580 where: short stacking energy: -163.435 Base-Backbone interact. energy: -0.001 local terms energy: -157.382855 where: bonds (distance) C4'-P energy: -25.030 bonds (distance) P-C4' energy: -26.270 flat angles C4'-P-C4' energy: -30.574 flat angles P-C4'-P energy: -25.529 tors. eta vs tors. theta energy: -49.980 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -571.343759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.343759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.737147 (E_RNA) where: Base-Base interactions energy: -416.002 where: short stacking energy: -158.150 Base-Backbone interact. energy: 0.155 local terms energy: -156.014435 where: bonds (distance) C4'-P energy: -23.031 bonds (distance) P-C4' energy: -25.181 flat angles C4'-P-C4' energy: -32.975 flat angles P-C4'-P energy: -25.774 tors. eta vs tors. theta energy: -49.054 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.124 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -562.430417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.430417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.921835 (E_RNA) where: Base-Base interactions energy: -413.831 where: short stacking energy: -157.352 Base-Backbone interact. energy: -0.085 local terms energy: -149.006143 where: bonds (distance) C4'-P energy: -24.123 bonds (distance) P-C4' energy: -22.140 flat angles C4'-P-C4' energy: -30.016 flat angles P-C4'-P energy: -20.666 tors. eta vs tors. theta energy: -52.061 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -558.589876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.589876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.899287 (E_RNA) where: Base-Base interactions energy: -412.039 where: short stacking energy: -155.460 Base-Backbone interact. energy: -0.001 local terms energy: -150.212827 where: bonds (distance) C4'-P energy: -23.391 bonds (distance) P-C4' energy: -25.695 flat angles C4'-P-C4' energy: -29.360 flat angles P-C4'-P energy: -21.327 tors. eta vs tors. theta energy: -50.439 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.353 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -560.351960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.351960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.602958 (E_RNA) where: Base-Base interactions energy: -403.027 where: short stacking energy: -148.864 Base-Backbone interact. energy: -0.021 local terms energy: -157.555626 where: bonds (distance) C4'-P energy: -25.485 bonds (distance) P-C4' energy: -28.805 flat angles C4'-P-C4' energy: -31.484 flat angles P-C4'-P energy: -22.255 tors. eta vs tors. theta energy: -49.527 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -556.595792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.595792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.112590 (E_RNA) where: Base-Base interactions energy: -411.955 where: short stacking energy: -155.099 Base-Backbone interact. energy: -0.003 local terms energy: -145.155171 where: bonds (distance) C4'-P energy: -11.550 bonds (distance) P-C4' energy: -29.505 flat angles C4'-P-C4' energy: -33.217 flat angles P-C4'-P energy: -21.459 tors. eta vs tors. theta energy: -49.423 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -539.642796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.642796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.819335 (E_RNA) where: Base-Base interactions energy: -398.034 where: short stacking energy: -145.599 Base-Backbone interact. energy: -0.010 local terms energy: -141.775374 where: bonds (distance) C4'-P energy: -24.255 bonds (distance) P-C4' energy: -19.546 flat angles C4'-P-C4' energy: -31.531 flat angles P-C4'-P energy: -19.330 tors. eta vs tors. theta energy: -47.112 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: 8 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -530.234969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.234969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.776426 (E_RNA) where: Base-Base interactions energy: -393.419 where: short stacking energy: -149.833 Base-Backbone interact. energy: 6.435 local terms energy: -143.792352 where: bonds (distance) C4'-P energy: -28.730 bonds (distance) P-C4' energy: -24.630 flat angles C4'-P-C4' energy: -23.096 flat angles P-C4'-P energy: -19.646 tors. eta vs tors. theta energy: -47.691 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -601.626505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.626505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.792692 (E_RNA) where: Base-Base interactions energy: -431.497 where: short stacking energy: -163.372 Base-Backbone interact. energy: -0.000 local terms energy: -170.294814 where: bonds (distance) C4'-P energy: -26.450 bonds (distance) P-C4' energy: -30.363 flat angles C4'-P-C4' energy: -36.964 flat angles P-C4'-P energy: -24.556 tors. eta vs tors. theta energy: -51.962 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -597.293374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.293374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.504298 (E_RNA) where: Base-Base interactions energy: -435.358 where: short stacking energy: -165.034 Base-Backbone interact. energy: -0.001 local terms energy: -162.145021 where: bonds (distance) C4'-P energy: -34.117 bonds (distance) P-C4' energy: -18.169 flat angles C4'-P-C4' energy: -32.313 flat angles P-C4'-P energy: -25.207 tors. eta vs tors. theta energy: -52.338 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: 3, replica: 6 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -574.211275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.211275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.572096 (E_RNA) where: Base-Base interactions energy: -425.338 where: short stacking energy: -159.421 Base-Backbone interact. energy: -0.005 local terms energy: -149.229206 where: bonds (distance) C4'-P energy: -24.331 bonds (distance) P-C4' energy: -22.769 flat angles C4'-P-C4' energy: -31.170 flat angles P-C4'-P energy: -23.730 tors. eta vs tors. theta energy: -47.229 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -572.090038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.090038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.552262 (E_RNA) where: Base-Base interactions energy: -418.733 where: short stacking energy: -157.642 Base-Backbone interact. energy: -0.006 local terms energy: -153.813140 where: bonds (distance) C4'-P energy: -25.980 bonds (distance) P-C4' energy: -24.032 flat angles C4'-P-C4' energy: -30.209 flat angles P-C4'-P energy: -23.426 tors. eta vs tors. theta energy: -50.167 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: 9 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -572.167887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.167887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.709844 (E_RNA) where: Base-Base interactions energy: -414.426 where: short stacking energy: -157.102 Base-Backbone interact. energy: 1.019 local terms energy: -159.302887 where: bonds (distance) C4'-P energy: -23.443 bonds (distance) P-C4' energy: -29.264 flat angles C4'-P-C4' energy: -30.358 flat angles P-C4'-P energy: -26.275 tors. eta vs tors. theta energy: -49.963 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -560.742871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.742871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.080785 (E_RNA) where: Base-Base interactions energy: -409.186 where: short stacking energy: -156.037 Base-Backbone interact. energy: -0.004 local terms energy: -152.041737 where: bonds (distance) C4'-P energy: -23.347 bonds (distance) P-C4' energy: -24.399 flat angles C4'-P-C4' energy: -31.502 flat angles P-C4'-P energy: -22.633 tors. eta vs tors. theta energy: -50.161 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.150 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -546.924644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.924644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.366904 (E_RNA) where: Base-Base interactions energy: -409.276 where: short stacking energy: -153.723 Base-Backbone interact. energy: 0.007 local terms energy: -139.088078 where: bonds (distance) C4'-P energy: -21.854 bonds (distance) P-C4' energy: -16.070 flat angles C4'-P-C4' energy: -28.050 flat angles P-C4'-P energy: -23.258 tors. eta vs tors. theta energy: -49.855 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.990 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -550.600950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.600950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.792731 (E_RNA) where: Base-Base interactions energy: -406.754 where: short stacking energy: -157.365 Base-Backbone interact. energy: -0.002 local terms energy: -144.036692 where: bonds (distance) C4'-P energy: -28.429 bonds (distance) P-C4' energy: -20.488 flat angles C4'-P-C4' energy: -30.809 flat angles P-C4'-P energy: -20.686 tors. eta vs tors. theta energy: -43.624 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -542.630518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.630518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.538161 (E_RNA) where: Base-Base interactions energy: -399.316 where: short stacking energy: -154.617 Base-Backbone interact. energy: -0.020 local terms energy: -144.202264 where: bonds (distance) C4'-P energy: -18.894 bonds (distance) P-C4' energy: -26.114 flat angles C4'-P-C4' energy: -31.195 flat angles P-C4'-P energy: -19.859 tors. eta vs tors. theta energy: -48.140 Dist. restrs. and SS energy: 0.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -533.146604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.146604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.982245 (E_RNA) where: Base-Base interactions energy: -393.557 where: short stacking energy: -150.111 Base-Backbone interact. energy: -0.290 local terms energy: -140.135581 where: bonds (distance) C4'-P energy: -21.006 bonds (distance) P-C4' energy: -26.603 flat angles C4'-P-C4' energy: -25.785 flat angles P-C4'-P energy: -20.803 tors. eta vs tors. theta energy: -45.939 Dist. restrs. and SS energy: 0.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -593.738315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.738315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.955967 (E_RNA) where: Base-Base interactions energy: -424.649 where: short stacking energy: -165.373 Base-Backbone interact. energy: -0.000 local terms energy: -169.306871 where: bonds (distance) C4'-P energy: -31.811 bonds (distance) P-C4' energy: -29.557 flat angles C4'-P-C4' energy: -31.973 flat angles P-C4'-P energy: -25.606 tors. eta vs tors. theta energy: -50.358 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: 2, replica: 6 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -574.482777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.482777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.880417 (E_RNA) where: Base-Base interactions energy: -423.482 where: short stacking energy: -163.041 Base-Backbone interact. energy: -0.645 local terms energy: -150.754147 where: bonds (distance) C4'-P energy: -21.458 bonds (distance) P-C4' energy: -27.316 flat angles C4'-P-C4' energy: -30.226 flat angles P-C4'-P energy: -22.449 tors. eta vs tors. theta energy: -49.305 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: 3, replica: 10 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -593.194665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.194665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.306538 (E_RNA) where: Base-Base interactions energy: -428.523 where: short stacking energy: -160.217 Base-Backbone interact. energy: -0.001 local terms energy: -164.782489 where: bonds (distance) C4'-P energy: -25.565 bonds (distance) P-C4' energy: -29.921 flat angles C4'-P-C4' energy: -33.318 flat angles P-C4'-P energy: -24.701 tors. eta vs tors. theta energy: -51.277 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: 9 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -566.854426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.854426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.010271 (E_RNA) where: Base-Base interactions energy: -417.046 where: short stacking energy: -154.691 Base-Backbone interact. energy: -0.003 local terms energy: -149.961797 where: bonds (distance) C4'-P energy: -21.903 bonds (distance) P-C4' energy: -25.774 flat angles C4'-P-C4' energy: -30.935 flat angles P-C4'-P energy: -23.399 tors. eta vs tors. theta energy: -47.951 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: 5 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -563.983142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.983142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.284036 (E_RNA) where: Base-Base interactions energy: -424.555 where: short stacking energy: -158.430 Base-Backbone interact. energy: -0.008 local terms energy: -139.720872 where: bonds (distance) C4'-P energy: -24.985 bonds (distance) P-C4' energy: -20.080 flat angles C4'-P-C4' energy: -21.132 flat angles P-C4'-P energy: -26.345 tors. eta vs tors. theta energy: -47.179 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -552.455181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.455181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.627732 (E_RNA) where: Base-Base interactions energy: -407.694 where: short stacking energy: -150.885 Base-Backbone interact. energy: -0.031 local terms energy: -145.345330 where: bonds (distance) C4'-P energy: -24.531 bonds (distance) P-C4' energy: -23.365 flat angles C4'-P-C4' energy: -26.691 flat angles P-C4'-P energy: -24.513 tors. eta vs tors. theta energy: -46.245 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.443 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -553.503455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.503455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.092719 (E_RNA) where: Base-Base interactions energy: -408.003 where: short stacking energy: -154.446 Base-Backbone interact. energy: -0.002 local terms energy: -146.087737 where: bonds (distance) C4'-P energy: -19.668 bonds (distance) P-C4' energy: -22.585 flat angles C4'-P-C4' energy: -32.627 flat angles P-C4'-P energy: -21.782 tors. eta vs tors. theta energy: -49.426 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -549.361221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.361221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.646367 (E_RNA) where: Base-Base interactions energy: -405.387 where: short stacking energy: -149.076 Base-Backbone interact. energy: -0.003 local terms energy: -144.256373 where: bonds (distance) C4'-P energy: -18.453 bonds (distance) P-C4' energy: -24.724 flat angles C4'-P-C4' energy: -26.337 flat angles P-C4'-P energy: -24.613 tors. eta vs tors. theta energy: -50.129 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -542.037883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.037883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.188480 (E_RNA) where: Base-Base interactions energy: -408.429 where: short stacking energy: -150.377 Base-Backbone interact. energy: -0.128 local terms energy: -133.631899 where: bonds (distance) C4'-P energy: -17.028 bonds (distance) P-C4' energy: -20.762 flat angles C4'-P-C4' energy: -28.634 flat angles P-C4'-P energy: -18.036 tors. eta vs tors. theta energy: -49.172 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: 10, replica: 2 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -537.504919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.504919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.114734 (E_RNA) where: Base-Base interactions energy: -396.921 where: short stacking energy: -150.394 Base-Backbone interact. energy: -0.005 local terms energy: -141.201304 where: bonds (distance) C4'-P energy: -21.459 bonds (distance) P-C4' energy: -26.282 flat angles C4'-P-C4' energy: -29.136 flat angles P-C4'-P energy: -15.502 tors. eta vs tors. theta energy: -48.822 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.013 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -606.710697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.710697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.891775 (E_RNA) where: Base-Base interactions energy: -440.704 where: short stacking energy: -168.726 Base-Backbone interact. energy: -0.001 local terms energy: -166.186757 where: bonds (distance) C4'-P energy: -28.006 bonds (distance) P-C4' energy: -22.258 flat angles C4'-P-C4' energy: -35.315 flat angles P-C4'-P energy: -29.158 tors. eta vs tors. theta energy: -51.450 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -586.378700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.378700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.585748 (E_RNA) where: Base-Base interactions energy: -426.990 where: short stacking energy: -162.374 Base-Backbone interact. energy: -0.030 local terms energy: -159.565515 where: bonds (distance) C4'-P energy: -22.105 bonds (distance) P-C4' energy: -31.798 flat angles C4'-P-C4' energy: -31.558 flat angles P-C4'-P energy: -23.267 tors. eta vs tors. theta energy: -50.837 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -588.798256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.798256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.987590 (E_RNA) where: Base-Base interactions energy: -423.719 where: short stacking energy: -160.602 Base-Backbone interact. energy: -0.001 local terms energy: -165.267469 where: bonds (distance) C4'-P energy: -30.904 bonds (distance) P-C4' energy: -27.656 flat angles C4'-P-C4' energy: -33.888 flat angles P-C4'-P energy: -22.614 tors. eta vs tors. theta energy: -50.206 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -583.295097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.295097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.608889 (E_RNA) where: Base-Base interactions energy: -422.767 where: short stacking energy: -162.144 Base-Backbone interact. energy: -0.046 local terms energy: -160.796067 where: bonds (distance) C4'-P energy: -31.389 bonds (distance) P-C4' energy: -30.225 flat angles C4'-P-C4' energy: -26.992 flat angles P-C4'-P energy: -24.312 tors. eta vs tors. theta energy: -47.878 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -564.899691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.899691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.063577 (E_RNA) where: Base-Base interactions energy: -416.820 where: short stacking energy: -158.703 Base-Backbone interact. energy: 0.102 local terms energy: -148.344975 where: bonds (distance) C4'-P energy: -22.968 bonds (distance) P-C4' energy: -23.397 flat angles C4'-P-C4' energy: -28.919 flat angles P-C4'-P energy: -23.527 tors. eta vs tors. theta energy: -49.533 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -540.616489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.616489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.934894 (E_RNA) where: Base-Base interactions energy: -410.681 where: short stacking energy: -157.490 Base-Backbone interact. energy: -0.250 local terms energy: -131.780755 where: bonds (distance) C4'-P energy: -20.640 bonds (distance) P-C4' energy: -12.296 flat angles C4'-P-C4' energy: -28.096 flat angles P-C4'-P energy: -23.704 tors. eta vs tors. theta energy: -47.044 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.777 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -549.177711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.177711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.286809 (E_RNA) where: Base-Base interactions energy: -398.069 where: short stacking energy: -147.276 Base-Backbone interact. energy: -0.169 local terms energy: -151.049075 where: bonds (distance) C4'-P energy: -23.667 bonds (distance) P-C4' energy: -28.907 flat angles C4'-P-C4' energy: -26.735 flat angles P-C4'-P energy: -22.748 tors. eta vs tors. theta energy: -48.992 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: 8, replica: 1 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -551.819568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.819568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.032560 (E_RNA) where: Base-Base interactions energy: -415.872 where: short stacking energy: -159.731 Base-Backbone interact. energy: -0.003 local terms energy: -136.157676 where: bonds (distance) C4'-P energy: -22.442 bonds (distance) P-C4' energy: -20.769 flat angles C4'-P-C4' energy: -26.212 flat angles P-C4'-P energy: -17.634 tors. eta vs tors. theta energy: -49.101 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -545.872140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.872140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.039370 (E_RNA) where: Base-Base interactions energy: -403.227 where: short stacking energy: -149.748 Base-Backbone interact. energy: -0.042 local terms energy: -142.962297 where: bonds (distance) C4'-P energy: -13.934 bonds (distance) P-C4' energy: -30.373 flat angles C4'-P-C4' energy: -31.895 flat angles P-C4'-P energy: -18.998 tors. eta vs tors. theta energy: -47.761 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.192 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -533.722249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.722249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.272029 (E_RNA) where: Base-Base interactions energy: -393.611 where: short stacking energy: -144.192 Base-Backbone interact. energy: -0.008 local terms energy: -140.652938 where: bonds (distance) C4'-P energy: -19.823 bonds (distance) P-C4' energy: -23.088 flat angles C4'-P-C4' energy: -29.180 flat angles P-C4'-P energy: -19.614 tors. eta vs tors. theta energy: -48.948 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: 7 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -596.791791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.791791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.083736 (E_RNA) where: Base-Base interactions energy: -432.670 where: short stacking energy: -162.019 Base-Backbone interact. energy: -0.002 local terms energy: -165.479349 where: bonds (distance) C4'-P energy: -28.797 bonds (distance) P-C4' energy: -31.269 flat angles C4'-P-C4' energy: -32.879 flat angles P-C4'-P energy: -24.026 tors. eta vs tors. theta energy: -48.507 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.067 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -597.204857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.204857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.486195 (E_RNA) where: Base-Base interactions energy: -430.250 where: short stacking energy: -165.713 Base-Backbone interact. energy: -0.001 local terms energy: -167.235252 where: bonds (distance) C4'-P energy: -29.314 bonds (distance) P-C4' energy: -30.734 flat angles C4'-P-C4' energy: -33.606 flat angles P-C4'-P energy: -24.032 tors. eta vs tors. theta energy: -49.549 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -586.469207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.469207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.676780 (E_RNA) where: Base-Base interactions energy: -430.566 where: short stacking energy: -164.138 Base-Backbone interact. energy: -0.003 local terms energy: -156.915068 where: bonds (distance) C4'-P energy: -26.826 bonds (distance) P-C4' energy: -26.118 flat angles C4'-P-C4' energy: -29.562 flat angles P-C4'-P energy: -23.006 tors. eta vs tors. theta energy: -51.402 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.807 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -577.420326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.420326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.911328 (E_RNA) where: Base-Base interactions energy: -419.670 where: short stacking energy: -161.248 Base-Backbone interact. energy: -0.004 local terms energy: -158.236433 where: bonds (distance) C4'-P energy: -32.229 bonds (distance) P-C4' energy: -26.391 flat angles C4'-P-C4' energy: -28.006 flat angles P-C4'-P energy: -22.280 tors. eta vs tors. theta energy: -49.331 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: 5, replica: 9 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -580.730883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.730883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.943172 (E_RNA) where: Base-Base interactions energy: -431.207 where: short stacking energy: -164.913 Base-Backbone interact. energy: -0.000 local terms energy: -149.735736 where: bonds (distance) C4'-P energy: -21.051 bonds (distance) P-C4' energy: -24.160 flat angles C4'-P-C4' energy: -33.444 flat angles P-C4'-P energy: -21.914 tors. eta vs tors. theta energy: -49.167 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -551.187215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.187215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.070663 (E_RNA) where: Base-Base interactions energy: -400.741 where: short stacking energy: -157.387 Base-Backbone interact. energy: -0.188 local terms energy: -151.141577 where: bonds (distance) C4'-P energy: -26.417 bonds (distance) P-C4' energy: -30.463 flat angles C4'-P-C4' energy: -28.177 flat angles P-C4'-P energy: -21.640 tors. eta vs tors. theta energy: -44.445 Dist. restrs. and SS energy: 0.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -553.170990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.170990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.652325 (E_RNA) where: Base-Base interactions energy: -411.255 where: short stacking energy: -157.379 Base-Backbone interact. energy: -0.029 local terms energy: -142.709481 where: bonds (distance) C4'-P energy: -23.313 bonds (distance) P-C4' energy: -22.333 flat angles C4'-P-C4' energy: -27.873 flat angles P-C4'-P energy: -20.515 tors. eta vs tors. theta energy: -48.675 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.341 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -556.647911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.647911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.024450 (E_RNA) where: Base-Base interactions energy: -410.972 where: short stacking energy: -158.527 Base-Backbone interact. energy: -0.002 local terms energy: -146.313060 where: bonds (distance) C4'-P energy: -21.345 bonds (distance) P-C4' energy: -22.829 flat angles C4'-P-C4' energy: -31.805 flat angles P-C4'-P energy: -20.327 tors. eta vs tors. theta energy: -50.007 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.263 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -548.742386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.742386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.136061 (E_RNA) where: Base-Base interactions energy: -405.297 where: short stacking energy: -152.715 Base-Backbone interact. energy: -0.001 local terms energy: -143.838140 where: bonds (distance) C4'-P energy: -15.823 bonds (distance) P-C4' energy: -25.697 flat angles C4'-P-C4' energy: -29.416 flat angles P-C4'-P energy: -22.986 tors. eta vs tors. theta energy: -49.916 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -523.551958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.551958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.989611 (E_RNA) where: Base-Base interactions energy: -387.919 where: short stacking energy: -144.208 Base-Backbone interact. energy: -0.056 local terms energy: -136.014297 where: bonds (distance) C4'-P energy: -18.798 bonds (distance) P-C4' energy: -25.382 flat angles C4'-P-C4' energy: -24.576 flat angles P-C4'-P energy: -17.638 tors. eta vs tors. theta energy: -49.620 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: 10 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -594.246290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.246290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.515853 (E_RNA) where: Base-Base interactions energy: -428.042 where: short stacking energy: -163.406 Base-Backbone interact. energy: -0.000 local terms energy: -166.473263 where: bonds (distance) C4'-P energy: -28.404 bonds (distance) P-C4' energy: -34.301 flat angles C4'-P-C4' energy: -32.311 flat angles P-C4'-P energy: -22.830 tors. eta vs tors. theta energy: -48.627 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -597.897995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.897995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.099058 (E_RNA) where: Base-Base interactions energy: -432.416 where: short stacking energy: -164.928 Base-Backbone interact. energy: -0.001 local terms energy: -165.681848 where: bonds (distance) C4'-P energy: -25.361 bonds (distance) P-C4' energy: -29.766 flat angles C4'-P-C4' energy: -32.800 flat angles P-C4'-P energy: -26.126 tors. eta vs tors. theta energy: -51.630 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -584.728998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.728998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.788517 (E_RNA) where: Base-Base interactions energy: -428.466 where: short stacking energy: -162.861 Base-Backbone interact. energy: -0.001 local terms energy: -156.434542 where: bonds (distance) C4'-P energy: -25.303 bonds (distance) P-C4' energy: -27.828 flat angles C4'-P-C4' energy: -30.398 flat angles P-C4'-P energy: -22.522 tors. eta vs tors. theta energy: -50.384 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.113 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -576.054742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.054742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.453890 (E_RNA) where: Base-Base interactions energy: -417.727 where: short stacking energy: -161.682 Base-Backbone interact. energy: -0.001 local terms energy: -158.725930 where: bonds (distance) C4'-P energy: -27.289 bonds (distance) P-C4' energy: -24.916 flat angles C4'-P-C4' energy: -31.953 flat angles P-C4'-P energy: -24.249 tors. eta vs tors. theta energy: -50.319 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -573.713451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.713451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.150199 (E_RNA) where: Base-Base interactions energy: -415.976 where: short stacking energy: -159.631 Base-Backbone interact. energy: -0.574 local terms energy: -157.599735 where: bonds (distance) C4'-P energy: -26.143 bonds (distance) P-C4' energy: -28.920 flat angles C4'-P-C4' energy: -27.562 flat angles P-C4'-P energy: -24.555 tors. eta vs tors. theta energy: -50.420 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -541.156284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.156284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.702121 (E_RNA) where: Base-Base interactions energy: -394.089 where: short stacking energy: -149.676 Base-Backbone interact. energy: -0.026 local terms energy: -147.587113 where: bonds (distance) C4'-P energy: -26.856 bonds (distance) P-C4' energy: -24.087 flat angles C4'-P-C4' energy: -26.918 flat angles P-C4'-P energy: -21.433 tors. eta vs tors. theta energy: -48.293 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -550.275103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.275103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.753711 (E_RNA) where: Base-Base interactions energy: -404.176 where: short stacking energy: -148.905 Base-Backbone interact. energy: -0.239 local terms energy: -146.411184 where: bonds (distance) C4'-P energy: -23.396 bonds (distance) P-C4' energy: -28.168 flat angles C4'-P-C4' energy: -25.564 flat angles P-C4'-P energy: -19.491 tors. eta vs tors. theta energy: -49.792 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.071 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -541.806526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.806526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.161395 (E_RNA) where: Base-Base interactions energy: -397.191 where: short stacking energy: -147.268 Base-Backbone interact. energy: -0.003 local terms energy: -149.610635 where: bonds (distance) C4'-P energy: -27.486 bonds (distance) P-C4' energy: -23.011 flat angles C4'-P-C4' energy: -29.713 flat angles P-C4'-P energy: -21.729 tors. eta vs tors. theta energy: -47.672 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.643 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -550.451526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.451526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.666753 (E_RNA) where: Base-Base interactions energy: -400.046 where: short stacking energy: -148.382 Base-Backbone interact. energy: -0.000 local terms energy: -150.620566 where: bonds (distance) C4'-P energy: -23.109 bonds (distance) P-C4' energy: -27.644 flat angles C4'-P-C4' energy: -27.666 flat angles P-C4'-P energy: -22.818 tors. eta vs tors. theta energy: -49.383 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: 10, replica: 8 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -521.693411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.693411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.353356 (E_RNA) where: Base-Base interactions energy: -386.641 where: short stacking energy: -142.924 Base-Backbone interact. energy: 1.929 local terms energy: -137.843121 where: bonds (distance) C4'-P energy: -24.685 bonds (distance) P-C4' energy: -22.567 flat angles C4'-P-C4' energy: -26.911 flat angles P-C4'-P energy: -15.645 tors. eta vs tors. theta energy: -48.034 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.202 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -596.113256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.113256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.373360 (E_RNA) where: Base-Base interactions energy: -432.446 where: short stacking energy: -166.528 Base-Backbone interact. energy: -0.001 local terms energy: -163.926317 where: bonds (distance) C4'-P energy: -25.526 bonds (distance) P-C4' energy: -26.572 flat angles C4'-P-C4' energy: -34.488 flat angles P-C4'-P energy: -25.609 tors. eta vs tors. theta energy: -51.732 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -605.750189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.750189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.997422 (E_RNA) where: Base-Base interactions energy: -434.296 where: short stacking energy: -165.469 Base-Backbone interact. energy: -0.000 local terms energy: -171.701267 where: bonds (distance) C4'-P energy: -29.360 bonds (distance) P-C4' energy: -28.807 flat angles C4'-P-C4' energy: -35.577 flat angles P-C4'-P energy: -25.993 tors. eta vs tors. theta energy: -51.965 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -589.030513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.030513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.396160 (E_RNA) where: Base-Base interactions energy: -414.991 where: short stacking energy: -158.961 Base-Backbone interact. energy: -0.158 local terms energy: -174.247548 where: bonds (distance) C4'-P energy: -29.824 bonds (distance) P-C4' energy: -32.577 flat angles C4'-P-C4' energy: -33.881 flat angles P-C4'-P energy: -27.896 tors. eta vs tors. theta energy: -50.069 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -578.145965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.145965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.410061 (E_RNA) where: Base-Base interactions energy: -429.669 where: short stacking energy: -165.108 Base-Backbone interact. energy: -0.004 local terms energy: -148.737139 where: bonds (distance) C4'-P energy: -22.877 bonds (distance) P-C4' energy: -26.198 flat angles C4'-P-C4' energy: -30.842 flat angles P-C4'-P energy: -20.382 tors. eta vs tors. theta energy: -48.439 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -563.803241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.803241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.169833 (E_RNA) where: Base-Base interactions energy: -405.833 where: short stacking energy: -148.452 Base-Backbone interact. energy: -0.255 local terms energy: -158.081951 where: bonds (distance) C4'-P energy: -24.969 bonds (distance) P-C4' energy: -27.023 flat angles C4'-P-C4' energy: -33.096 flat angles P-C4'-P energy: -23.984 tors. eta vs tors. theta energy: -49.011 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: 3 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -545.877878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.877878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.538623 (E_RNA) where: Base-Base interactions energy: -399.518 where: short stacking energy: -150.739 Base-Backbone interact. energy: -0.252 local terms energy: -147.129005 where: bonds (distance) C4'-P energy: -25.228 bonds (distance) P-C4' energy: -29.683 flat angles C4'-P-C4' energy: -28.329 flat angles P-C4'-P energy: -16.823 tors. eta vs tors. theta energy: -47.065 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.360 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -565.073965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.073965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.365240 (E_RNA) where: Base-Base interactions energy: -413.397 where: short stacking energy: -161.182 Base-Backbone interact. energy: -0.047 local terms energy: -152.740840 where: bonds (distance) C4'-P energy: -31.245 bonds (distance) P-C4' energy: -25.942 flat angles C4'-P-C4' energy: -26.916 flat angles P-C4'-P energy: -19.454 tors. eta vs tors. theta energy: -49.185 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.820 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -547.637666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.637666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.708767 (E_RNA) where: Base-Base interactions energy: -401.234 where: short stacking energy: -152.612 Base-Backbone interact. energy: -0.001 local terms energy: -146.473533 where: bonds (distance) C4'-P energy: -23.133 bonds (distance) P-C4' energy: -21.847 flat angles C4'-P-C4' energy: -29.485 flat angles P-C4'-P energy: -23.133 tors. eta vs tors. theta energy: -48.875 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: 9, replica: 4 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -539.393816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.393816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.012517 (E_RNA) where: Base-Base interactions energy: -396.799 where: short stacking energy: -150.677 Base-Backbone interact. energy: -0.577 local terms energy: -146.357314 where: bonds (distance) C4'-P energy: -19.617 bonds (distance) P-C4' energy: -23.397 flat angles C4'-P-C4' energy: -31.849 flat angles P-C4'-P energy: -23.072 tors. eta vs tors. theta energy: -48.423 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.720 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -523.968688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.968688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.553863 (E_RNA) where: Base-Base interactions energy: -396.639 where: short stacking energy: -149.183 Base-Backbone interact. energy: -0.002 local terms energy: -128.641265 where: bonds (distance) C4'-P energy: -17.406 bonds (distance) P-C4' energy: -14.031 flat angles C4'-P-C4' energy: -26.030 flat angles P-C4'-P energy: -24.244 tors. eta vs tors. theta energy: -46.931 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.729 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -597.372815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.372815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.403462 (E_RNA) where: Base-Base interactions energy: -435.847 where: short stacking energy: -168.557 Base-Backbone interact. energy: -0.158 local terms energy: -161.398952 where: bonds (distance) C4'-P energy: -24.458 bonds (distance) P-C4' energy: -30.201 flat angles C4'-P-C4' energy: -29.057 flat angles P-C4'-P energy: -24.674 tors. eta vs tors. theta energy: -53.010 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -594.156026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.156026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.263856 (E_RNA) where: Base-Base interactions energy: -429.583 where: short stacking energy: -161.351 Base-Backbone interact. energy: -0.003 local terms energy: -164.678157 where: bonds (distance) C4'-P energy: -26.979 bonds (distance) P-C4' energy: -30.359 flat angles C4'-P-C4' energy: -32.044 flat angles P-C4'-P energy: -26.477 tors. eta vs tors. theta energy: -48.819 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -584.950285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.950285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.343162 (E_RNA) where: Base-Base interactions energy: -423.644 where: short stacking energy: -158.513 Base-Backbone interact. energy: -0.004 local terms energy: -161.695579 where: bonds (distance) C4'-P energy: -27.809 bonds (distance) P-C4' energy: -29.619 flat angles C4'-P-C4' energy: -30.032 flat angles P-C4'-P energy: -24.212 tors. eta vs tors. theta energy: -50.024 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -581.433263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.433263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.846797 (E_RNA) where: Base-Base interactions energy: -427.943 where: short stacking energy: -160.973 Base-Backbone interact. energy: -0.012 local terms energy: -153.891862 where: bonds (distance) C4'-P energy: -29.553 bonds (distance) P-C4' energy: -26.854 flat angles C4'-P-C4' energy: -24.851 flat angles P-C4'-P energy: -23.132 tors. eta vs tors. theta energy: -49.502 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -566.064430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.064430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.256393 (E_RNA) where: Base-Base interactions energy: -415.700 where: short stacking energy: -154.753 Base-Backbone interact. energy: -0.004 local terms energy: -150.552470 where: bonds (distance) C4'-P energy: -28.325 bonds (distance) P-C4' energy: -24.590 flat angles C4'-P-C4' energy: -24.241 flat angles P-C4'-P energy: -26.835 tors. eta vs tors. theta energy: -46.562 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: 3 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -550.293025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.293025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.798073 (E_RNA) where: Base-Base interactions energy: -418.336 where: short stacking energy: -159.558 Base-Backbone interact. energy: -0.584 local terms energy: -132.055756 where: bonds (distance) C4'-P energy: -10.791 bonds (distance) P-C4' energy: -26.982 flat angles C4'-P-C4' energy: -29.217 flat angles P-C4'-P energy: -14.296 tors. eta vs tors. theta energy: -50.771 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.178 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -565.350131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.350131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.549430 (E_RNA) where: Base-Base interactions energy: -413.672 where: short stacking energy: -155.053 Base-Backbone interact. energy: -0.000 local terms energy: -152.021674 where: bonds (distance) C4'-P energy: -20.220 bonds (distance) P-C4' energy: -29.167 flat angles C4'-P-C4' energy: -29.529 flat angles P-C4'-P energy: -23.832 tors. eta vs tors. theta energy: -49.274 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.144 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -535.257216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.257216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.909752 (E_RNA) where: Base-Base interactions energy: -403.177 where: short stacking energy: -151.929 Base-Backbone interact. energy: -0.281 local terms energy: -132.452190 where: bonds (distance) C4'-P energy: -15.019 bonds (distance) P-C4' energy: -13.793 flat angles C4'-P-C4' energy: -32.589 flat angles P-C4'-P energy: -23.925 tors. eta vs tors. theta energy: -47.126 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: 9, replica: 8 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -543.666706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.666706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.785482 (E_RNA) where: Base-Base interactions energy: -415.628 where: short stacking energy: -158.687 Base-Backbone interact. energy: -0.001 local terms energy: -129.091374 where: bonds (distance) C4'-P energy: -13.586 bonds (distance) P-C4' energy: -27.582 flat angles C4'-P-C4' energy: -23.733 flat angles P-C4'-P energy: -17.104 tors. eta vs tors. theta energy: -47.087 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.936 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -508.407675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.407675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.703944 (E_RNA) where: Base-Base interactions energy: -397.472 where: short stacking energy: -152.294 Base-Backbone interact. energy: -0.106 local terms energy: -111.125312 where: bonds (distance) C4'-P energy: -12.940 bonds (distance) P-C4' energy: -20.858 flat angles C4'-P-C4' energy: -25.006 flat angles P-C4'-P energy: -9.127 tors. eta vs tors. theta energy: -43.194 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -596.176671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.176671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.437477 (E_RNA) where: Base-Base interactions energy: -426.810 where: short stacking energy: -166.092 Base-Backbone interact. energy: -0.001 local terms energy: -169.627006 where: bonds (distance) C4'-P energy: -31.613 bonds (distance) P-C4' energy: -29.719 flat angles C4'-P-C4' energy: -32.681 flat angles P-C4'-P energy: -23.214 tors. eta vs tors. theta energy: -52.400 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -603.821304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.821304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.043234 (E_RNA) where: Base-Base interactions energy: -437.268 where: short stacking energy: -169.966 Base-Backbone interact. energy: -0.001 local terms energy: -166.774396 where: bonds (distance) C4'-P energy: -30.315 bonds (distance) P-C4' energy: -31.394 flat angles C4'-P-C4' energy: -29.605 flat angles P-C4'-P energy: -24.896 tors. eta vs tors. theta energy: -50.564 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -583.799078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.799078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.999025 (E_RNA) where: Base-Base interactions energy: -428.742 where: short stacking energy: -163.737 Base-Backbone interact. energy: -0.000 local terms energy: -155.256619 where: bonds (distance) C4'-P energy: -21.693 bonds (distance) P-C4' energy: -24.861 flat angles C4'-P-C4' energy: -34.439 flat angles P-C4'-P energy: -25.362 tors. eta vs tors. theta energy: -48.902 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -580.993277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.993277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.285056 (E_RNA) where: Base-Base interactions energy: -414.975 where: short stacking energy: -158.616 Base-Backbone interact. energy: -0.001 local terms energy: -166.812991 where: bonds (distance) C4'-P energy: -32.565 bonds (distance) P-C4' energy: -31.609 flat angles C4'-P-C4' energy: -30.878 flat angles P-C4'-P energy: -21.690 tors. eta vs tors. theta energy: -50.071 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.504 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -577.995769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.995769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.533456 (E_RNA) where: Base-Base interactions energy: -427.227 where: short stacking energy: -166.815 Base-Backbone interact. energy: -0.003 local terms energy: -151.303559 where: bonds (distance) C4'-P energy: -28.916 bonds (distance) P-C4' energy: -19.912 flat angles C4'-P-C4' energy: -31.932 flat angles P-C4'-P energy: -21.554 tors. eta vs tors. theta energy: -48.990 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -559.987611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.987611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.653622 (E_RNA) where: Base-Base interactions energy: -407.578 where: short stacking energy: -160.899 Base-Backbone interact. energy: -0.007 local terms energy: -153.201765 where: bonds (distance) C4'-P energy: -27.969 bonds (distance) P-C4' energy: -25.737 flat angles C4'-P-C4' energy: -29.089 flat angles P-C4'-P energy: -22.467 tors. eta vs tors. theta energy: -47.939 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.133 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -535.409347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.409347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.594042 (E_RNA) where: Base-Base interactions energy: -398.414 where: short stacking energy: -140.942 Base-Backbone interact. energy: -0.015 local terms energy: -138.030389 where: bonds (distance) C4'-P energy: -20.931 bonds (distance) P-C4' energy: -22.852 flat angles C4'-P-C4' energy: -25.182 flat angles P-C4'-P energy: -21.932 tors. eta vs tors. theta energy: -47.133 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.865 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -541.641822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.641822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.958017 (E_RNA) where: Base-Base interactions energy: -396.793 where: short stacking energy: -144.561 Base-Backbone interact. energy: -0.004 local terms energy: -145.160866 where: bonds (distance) C4'-P energy: -18.936 bonds (distance) P-C4' energy: -26.562 flat angles C4'-P-C4' energy: -31.900 flat angles P-C4'-P energy: -21.313 tors. eta vs tors. theta energy: -46.450 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -532.056277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.056277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.764069 (E_RNA) where: Base-Base interactions energy: -396.008 where: short stacking energy: -147.867 Base-Backbone interact. energy: -0.006 local terms energy: -136.884953 where: bonds (distance) C4'-P energy: -19.661 bonds (distance) P-C4' energy: -24.505 flat angles C4'-P-C4' energy: -28.307 flat angles P-C4'-P energy: -18.288 tors. eta vs tors. theta energy: -46.124 Dist. restrs. and SS energy: 0.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.135 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -507.380789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.380789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.457170 (E_RNA) where: Base-Base interactions energy: -386.436 where: short stacking energy: -142.980 Base-Backbone interact. energy: 3.913 local terms energy: -126.020207 where: bonds (distance) C4'-P energy: -19.119 bonds (distance) P-C4' energy: -18.668 flat angles C4'-P-C4' energy: -26.588 flat angles P-C4'-P energy: -22.104 tors. eta vs tors. theta energy: -39.542 Dist. restrs. and SS energy: 1.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.086 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -600.557430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.557430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.705050 (E_RNA) where: Base-Base interactions energy: -430.855 where: short stacking energy: -166.788 Base-Backbone interact. energy: -0.240 local terms energy: -169.609995 where: bonds (distance) C4'-P energy: -32.673 bonds (distance) P-C4' energy: -26.338 flat angles C4'-P-C4' energy: -35.474 flat angles P-C4'-P energy: -23.413 tors. eta vs tors. theta energy: -51.714 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -595.364113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.364113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.459324 (E_RNA) where: Base-Base interactions energy: -427.019 where: short stacking energy: -164.460 Base-Backbone interact. energy: -0.281 local terms energy: -168.159077 where: bonds (distance) C4'-P energy: -28.379 bonds (distance) P-C4' energy: -31.051 flat angles C4'-P-C4' energy: -30.548 flat angles P-C4'-P energy: -27.143 tors. eta vs tors. theta energy: -51.038 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -586.433094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.433094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.917700 (E_RNA) where: Base-Base interactions energy: -423.983 where: short stacking energy: -162.603 Base-Backbone interact. energy: -0.002 local terms energy: -162.932838 where: bonds (distance) C4'-P energy: -28.396 bonds (distance) P-C4' energy: -29.699 flat angles C4'-P-C4' energy: -31.058 flat angles P-C4'-P energy: -22.940 tors. eta vs tors. theta energy: -50.839 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -577.770420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.770420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.985535 (E_RNA) where: Base-Base interactions energy: -414.378 where: short stacking energy: -157.683 Base-Backbone interact. energy: -0.003 local terms energy: -163.605215 where: bonds (distance) C4'-P energy: -24.205 bonds (distance) P-C4' energy: -33.934 flat angles C4'-P-C4' energy: -32.623 flat angles P-C4'-P energy: -24.257 tors. eta vs tors. theta energy: -48.587 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: 1 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -584.539258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.539258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.916658 (E_RNA) where: Base-Base interactions energy: -429.859 where: short stacking energy: -163.259 Base-Backbone interact. energy: -0.001 local terms energy: -155.057308 where: bonds (distance) C4'-P energy: -24.773 bonds (distance) P-C4' energy: -27.361 flat angles C4'-P-C4' energy: -31.687 flat angles P-C4'-P energy: -21.074 tors. eta vs tors. theta energy: -50.162 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: 6, replica: 9 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -554.799939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.799939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.150928 (E_RNA) where: Base-Base interactions energy: -402.068 where: short stacking energy: -149.475 Base-Backbone interact. energy: -0.286 local terms energy: -152.797767 where: bonds (distance) C4'-P energy: -21.692 bonds (distance) P-C4' energy: -28.511 flat angles C4'-P-C4' energy: -31.692 flat angles P-C4'-P energy: -21.219 tors. eta vs tors. theta energy: -49.684 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -545.536591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.536591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.753196 (E_RNA) where: Base-Base interactions energy: -402.226 where: short stacking energy: -151.075 Base-Backbone interact. energy: -0.022 local terms energy: -143.505148 where: bonds (distance) C4'-P energy: -18.186 bonds (distance) P-C4' energy: -22.414 flat angles C4'-P-C4' energy: -30.191 flat angles P-C4'-P energy: -21.582 tors. eta vs tors. theta energy: -51.132 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -561.840091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.840091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.954909 (E_RNA) where: Base-Base interactions energy: -406.139 where: short stacking energy: -154.205 Base-Backbone interact. energy: -0.000 local terms energy: -155.815717 where: bonds (distance) C4'-P energy: -21.019 bonds (distance) P-C4' energy: -28.871 flat angles C4'-P-C4' energy: -35.398 flat angles P-C4'-P energy: -21.289 tors. eta vs tors. theta energy: -49.239 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: 8 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -547.357130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.357130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.671808 (E_RNA) where: Base-Base interactions energy: -399.603 where: short stacking energy: -149.352 Base-Backbone interact. energy: -0.001 local terms energy: -148.068223 where: bonds (distance) C4'-P energy: -29.604 bonds (distance) P-C4' energy: -21.127 flat angles C4'-P-C4' energy: -26.908 flat angles P-C4'-P energy: -23.223 tors. eta vs tors. theta energy: -47.206 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -518.920383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.920383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.362968 (E_RNA) where: Base-Base interactions energy: -385.094 where: short stacking energy: -143.215 Base-Backbone interact. energy: -0.683 local terms energy: -134.212640 where: bonds (distance) C4'-P energy: -19.370 bonds (distance) P-C4' energy: -24.527 flat angles C4'-P-C4' energy: -24.006 flat angles P-C4'-P energy: -18.530 tors. eta vs tors. theta energy: -47.779 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.627 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -604.405416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.405416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.673451 (E_RNA) where: Base-Base interactions energy: -438.289 where: short stacking energy: -166.434 Base-Backbone interact. energy: -0.239 local terms energy: -166.145605 where: bonds (distance) C4'-P energy: -28.997 bonds (distance) P-C4' energy: -32.220 flat angles C4'-P-C4' energy: -33.143 flat angles P-C4'-P energy: -25.322 tors. eta vs tors. theta energy: -46.464 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: 2, replica: 6 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -601.292804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.292804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.640766 (E_RNA) where: Base-Base interactions energy: -429.155 where: short stacking energy: -163.251 Base-Backbone interact. energy: -0.002 local terms energy: -172.483274 where: bonds (distance) C4'-P energy: -33.048 bonds (distance) P-C4' energy: -32.427 flat angles C4'-P-C4' energy: -34.984 flat angles P-C4'-P energy: -23.047 tors. eta vs tors. theta energy: -48.978 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -580.660012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.660012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.810352 (E_RNA) where: Base-Base interactions energy: -428.889 where: short stacking energy: -166.815 Base-Backbone interact. energy: -0.005 local terms energy: -151.916527 where: bonds (distance) C4'-P energy: -31.385 bonds (distance) P-C4' energy: -22.233 flat angles C4'-P-C4' energy: -29.440 flat angles P-C4'-P energy: -19.856 tors. eta vs tors. theta energy: -49.003 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: 1 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -578.332683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.332683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.666675 (E_RNA) where: Base-Base interactions energy: -416.667 where: short stacking energy: -159.859 Base-Backbone interact. energy: -0.000 local terms energy: -161.999851 where: bonds (distance) C4'-P energy: -24.872 bonds (distance) P-C4' energy: -30.515 flat angles C4'-P-C4' energy: -32.936 flat angles P-C4'-P energy: -24.465 tors. eta vs tors. theta energy: -49.212 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -579.748951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.748951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.187769 (E_RNA) where: Base-Base interactions energy: -413.375 where: short stacking energy: -159.860 Base-Backbone interact. energy: -0.003 local terms energy: -166.950806 where: bonds (distance) C4'-P energy: -31.973 bonds (distance) P-C4' energy: -32.148 flat angles C4'-P-C4' energy: -31.180 flat angles P-C4'-P energy: -22.457 tors. eta vs tors. theta energy: -49.193 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.140 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -558.983950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.983950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.227894 (E_RNA) where: Base-Base interactions energy: -416.496 where: short stacking energy: -158.536 Base-Backbone interact. energy: -0.001 local terms energy: -142.730062 where: bonds (distance) C4'-P energy: -25.130 bonds (distance) P-C4' energy: -20.860 flat angles C4'-P-C4' energy: -29.485 flat angles P-C4'-P energy: -20.446 tors. eta vs tors. theta energy: -46.810 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -539.949993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.949993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.501622 (E_RNA) where: Base-Base interactions energy: -390.382 where: short stacking energy: -140.582 Base-Backbone interact. energy: 0.547 local terms energy: -150.666741 where: bonds (distance) C4'-P energy: -24.549 bonds (distance) P-C4' energy: -29.541 flat angles C4'-P-C4' energy: -30.171 flat angles P-C4'-P energy: -18.884 tors. eta vs tors. theta energy: -47.521 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -557.260783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.260783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.536389 (E_RNA) where: Base-Base interactions energy: -415.055 where: short stacking energy: -155.569 Base-Backbone interact. energy: -0.001 local terms energy: -142.480455 where: bonds (distance) C4'-P energy: -17.516 bonds (distance) P-C4' energy: -24.713 flat angles C4'-P-C4' energy: -31.199 flat angles P-C4'-P energy: -21.840 tors. eta vs tors. theta energy: -47.212 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -553.491151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.491151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.288839 (E_RNA) where: Base-Base interactions energy: -406.701 where: short stacking energy: -158.831 Base-Backbone interact. energy: -0.001 local terms energy: -148.207871 where: bonds (distance) C4'-P energy: -21.063 bonds (distance) P-C4' energy: -30.489 flat angles C4'-P-C4' energy: -30.098 flat angles P-C4'-P energy: -19.594 tors. eta vs tors. theta energy: -46.963 Dist. restrs. and SS energy: 0.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.620 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -509.155232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.155232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.853921 (E_RNA) where: Base-Base interactions energy: -378.888 where: short stacking energy: -143.653 Base-Backbone interact. energy: 1.222 local terms energy: -133.453615 where: bonds (distance) C4'-P energy: -21.837 bonds (distance) P-C4' energy: -16.719 flat angles C4'-P-C4' energy: -29.824 flat angles P-C4'-P energy: -16.238 tors. eta vs tors. theta energy: -48.836 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.265 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -600.142609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.142609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.303977 (E_RNA) where: Base-Base interactions energy: -429.635 where: short stacking energy: -162.111 Base-Backbone interact. energy: -0.050 local terms energy: -170.618229 where: bonds (distance) C4'-P energy: -27.227 bonds (distance) P-C4' energy: -33.673 flat angles C4'-P-C4' energy: -31.987 flat angles P-C4'-P energy: -27.493 tors. eta vs tors. theta energy: -50.238 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -598.640707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.640707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.799593 (E_RNA) where: Base-Base interactions energy: -435.802 where: short stacking energy: -168.274 Base-Backbone interact. energy: 0.162 local terms energy: -163.159821 where: bonds (distance) C4'-P energy: -26.621 bonds (distance) P-C4' energy: -26.277 flat angles C4'-P-C4' energy: -36.527 flat angles P-C4'-P energy: -23.041 tors. eta vs tors. theta energy: -50.694 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: 486 Temperature: 1.000000 Total energy: -590.378903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.378903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.718947 (E_RNA) where: Base-Base interactions energy: -427.747 where: short stacking energy: -161.996 Base-Backbone interact. energy: -0.001 local terms energy: -162.970645 where: bonds (distance) C4'-P energy: -28.383 bonds (distance) P-C4' energy: -28.312 flat angles C4'-P-C4' energy: -30.903 flat angles P-C4'-P energy: -23.408 tors. eta vs tors. theta energy: -51.966 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: 4, replica: 10 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -577.945244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.945244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.051254 (E_RNA) where: Base-Base interactions energy: -417.951 where: short stacking energy: -163.107 Base-Backbone interact. energy: -0.250 local terms energy: -159.850602 where: bonds (distance) C4'-P energy: -26.357 bonds (distance) P-C4' energy: -30.646 flat angles C4'-P-C4' energy: -27.326 flat angles P-C4'-P energy: -24.638 tors. eta vs tors. theta energy: -50.883 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -577.246143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.246143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.378967 (E_RNA) where: Base-Base interactions energy: -423.054 where: short stacking energy: -157.261 Base-Backbone interact. energy: -0.003 local terms energy: -154.321700 where: bonds (distance) C4'-P energy: -25.792 bonds (distance) P-C4' energy: -28.151 flat angles C4'-P-C4' energy: -30.487 flat angles P-C4'-P energy: -22.046 tors. eta vs tors. theta energy: -47.846 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -565.909625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.909625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.118936 (E_RNA) where: Base-Base interactions energy: -416.755 where: short stacking energy: -158.665 Base-Backbone interact. energy: -0.002 local terms energy: -149.361886 where: bonds (distance) C4'-P energy: -19.132 bonds (distance) P-C4' energy: -25.376 flat angles C4'-P-C4' energy: -32.365 flat angles P-C4'-P energy: -23.856 tors. eta vs tors. theta energy: -48.633 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: 3 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -543.372451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.372451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.635243 (E_RNA) where: Base-Base interactions energy: -400.018 where: short stacking energy: -149.296 Base-Backbone interact. energy: -0.003 local terms energy: -143.614509 where: bonds (distance) C4'-P energy: -21.602 bonds (distance) P-C4' energy: -28.791 flat angles C4'-P-C4' energy: -25.294 flat angles P-C4'-P energy: -23.157 tors. eta vs tors. theta energy: -44.771 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -535.016657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.016657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.768473 (E_RNA) where: Base-Base interactions energy: -395.471 where: short stacking energy: -146.904 Base-Backbone interact. energy: 1.016 local terms energy: -141.313622 where: bonds (distance) C4'-P energy: -14.977 bonds (distance) P-C4' energy: -29.340 flat angles C4'-P-C4' energy: -28.943 flat angles P-C4'-P energy: -18.686 tors. eta vs tors. theta energy: -49.368 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -531.600825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.600825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.107032 (E_RNA) where: Base-Base interactions energy: -393.899 where: short stacking energy: -140.979 Base-Backbone interact. energy: -0.633 local terms energy: -138.708720 where: bonds (distance) C4'-P energy: -19.399 bonds (distance) P-C4' energy: -25.934 flat angles C4'-P-C4' energy: -28.884 flat angles P-C4'-P energy: -18.410 tors. eta vs tors. theta energy: -46.082 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.134 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -502.641282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.641282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.634987 (E_RNA) where: Base-Base interactions energy: -377.144 where: short stacking energy: -148.883 Base-Backbone interact. energy: 0.421 local terms energy: -129.912020 where: bonds (distance) C4'-P energy: -26.085 bonds (distance) P-C4' energy: -14.679 flat angles C4'-P-C4' energy: -22.879 flat angles P-C4'-P energy: -18.767 tors. eta vs tors. theta energy: -47.501 Dist. restrs. and SS energy: 3.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -596.000772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.000772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.067404 (E_RNA) where: Base-Base interactions energy: -438.390 where: short stacking energy: -167.545 Base-Backbone interact. energy: -0.001 local terms energy: -157.676356 where: bonds (distance) C4'-P energy: -28.677 bonds (distance) P-C4' energy: -25.512 flat angles C4'-P-C4' energy: -33.381 flat angles P-C4'-P energy: -22.695 tors. eta vs tors. theta energy: -47.412 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -587.625322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.625322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.884723 (E_RNA) where: Base-Base interactions energy: -425.630 where: short stacking energy: -159.072 Base-Backbone interact. energy: -0.003 local terms energy: -162.252175 where: bonds (distance) C4'-P energy: -23.074 bonds (distance) P-C4' energy: -29.884 flat angles C4'-P-C4' energy: -33.003 flat angles P-C4'-P energy: -26.594 tors. eta vs tors. theta energy: -49.698 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -586.378626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.378626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.623497 (E_RNA) where: Base-Base interactions energy: -426.010 where: short stacking energy: -163.190 Base-Backbone interact. energy: -0.003 local terms energy: -160.610956 where: bonds (distance) C4'-P energy: -27.123 bonds (distance) P-C4' energy: -32.284 flat angles C4'-P-C4' energy: -31.194 flat angles P-C4'-P energy: -20.179 tors. eta vs tors. theta energy: -49.831 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: 7 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -586.604966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.604966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.734672 (E_RNA) where: Base-Base interactions energy: -426.884 where: short stacking energy: -164.776 Base-Backbone interact. energy: -0.002 local terms energy: -159.848095 where: bonds (distance) C4'-P energy: -21.394 bonds (distance) P-C4' energy: -28.824 flat angles C4'-P-C4' energy: -35.057 flat angles P-C4'-P energy: -24.094 tors. eta vs tors. theta energy: -50.479 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -569.122213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.122213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.416185 (E_RNA) where: Base-Base interactions energy: -410.187 where: short stacking energy: -160.868 Base-Backbone interact. energy: -0.002 local terms energy: -159.227657 where: bonds (distance) C4'-P energy: -21.332 bonds (distance) P-C4' energy: -23.480 flat angles C4'-P-C4' energy: -36.186 flat angles P-C4'-P energy: -26.164 tors. eta vs tors. theta energy: -52.066 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -554.403982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.403982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.496340 (E_RNA) where: Base-Base interactions energy: -426.910 where: short stacking energy: -164.529 Base-Backbone interact. energy: -0.029 local terms energy: -127.558115 where: bonds (distance) C4'-P energy: -23.996 bonds (distance) P-C4' energy: -14.438 flat angles C4'-P-C4' energy: -23.326 flat angles P-C4'-P energy: -22.327 tors. eta vs tors. theta energy: -43.471 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -549.838655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.838655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.081827 (E_RNA) where: Base-Base interactions energy: -398.980 where: short stacking energy: -147.139 Base-Backbone interact. energy: -0.002 local terms energy: -151.099729 where: bonds (distance) C4'-P energy: -27.823 bonds (distance) P-C4' energy: -25.619 flat angles C4'-P-C4' energy: -24.846 flat angles P-C4'-P energy: -22.926 tors. eta vs tors. theta energy: -49.886 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -538.023836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.023836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.561683 (E_RNA) where: Base-Base interactions energy: -394.416 where: short stacking energy: -149.501 Base-Backbone interact. energy: -0.487 local terms energy: -143.658261 where: bonds (distance) C4'-P energy: -22.106 bonds (distance) P-C4' energy: -23.965 flat angles C4'-P-C4' energy: -32.347 flat angles P-C4'-P energy: -18.398 tors. eta vs tors. theta energy: -46.841 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -542.264171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.264171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.346831 (E_RNA) where: Base-Base interactions energy: -406.280 where: short stacking energy: -152.815 Base-Backbone interact. energy: -0.303 local terms energy: -135.763789 where: bonds (distance) C4'-P energy: -20.252 bonds (distance) P-C4' energy: -24.940 flat angles C4'-P-C4' energy: -27.783 flat angles P-C4'-P energy: -17.433 tors. eta vs tors. theta energy: -45.355 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -511.111743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.111743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.257091 (E_RNA) where: Base-Base interactions energy: -369.925 where: short stacking energy: -137.105 Base-Backbone interact. energy: -0.016 local terms energy: -144.151836 where: bonds (distance) C4'-P energy: -28.310 bonds (distance) P-C4' energy: -22.141 flat angles C4'-P-C4' energy: -24.248 flat angles P-C4'-P energy: -25.076 tors. eta vs tors. theta energy: -44.377 Dist. restrs. and SS energy: 2.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.836 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -594.416700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.416700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.750512 (E_RNA) where: Base-Base interactions energy: -432.340 where: short stacking energy: -166.023 Base-Backbone interact. energy: -0.002 local terms energy: -162.408896 where: bonds (distance) C4'-P energy: -26.572 bonds (distance) P-C4' energy: -28.810 flat angles C4'-P-C4' energy: -31.447 flat angles P-C4'-P energy: -24.713 tors. eta vs tors. theta energy: -50.867 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -585.717121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.717121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.870495 (E_RNA) where: Base-Base interactions energy: -422.665 where: short stacking energy: -158.041 Base-Backbone interact. energy: -0.003 local terms energy: -163.202046 where: bonds (distance) C4'-P energy: -26.789 bonds (distance) P-C4' energy: -26.571 flat angles C4'-P-C4' energy: -34.854 flat angles P-C4'-P energy: -27.215 tors. eta vs tors. theta energy: -47.774 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: 7 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -585.540215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.540215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.688096 (E_RNA) where: Base-Base interactions energy: -420.132 where: short stacking energy: -160.094 Base-Backbone interact. energy: -0.001 local terms energy: -165.554895 where: bonds (distance) C4'-P energy: -27.081 bonds (distance) P-C4' energy: -28.050 flat angles C4'-P-C4' energy: -34.130 flat angles P-C4'-P energy: -23.642 tors. eta vs tors. theta energy: -52.652 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -581.545662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.545662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.648217 (E_RNA) where: Base-Base interactions energy: -420.336 where: short stacking energy: -157.106 Base-Backbone interact. energy: -0.002 local terms energy: -161.311102 where: bonds (distance) C4'-P energy: -22.575 bonds (distance) P-C4' energy: -33.599 flat angles C4'-P-C4' energy: -32.915 flat angles P-C4'-P energy: -22.407 tors. eta vs tors. theta energy: -49.816 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: 5, replica: 3 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -556.900096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.900096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.074030 (E_RNA) where: Base-Base interactions energy: -409.337 where: short stacking energy: -154.466 Base-Backbone interact. energy: -0.003 local terms energy: -148.703933 where: bonds (distance) C4'-P energy: -19.968 bonds (distance) P-C4' energy: -30.803 flat angles C4'-P-C4' energy: -27.421 flat angles P-C4'-P energy: -21.203 tors. eta vs tors. theta energy: -49.309 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.971 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -570.275811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.275811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.756675 (E_RNA) where: Base-Base interactions energy: -412.464 where: short stacking energy: -159.222 Base-Backbone interact. energy: -0.000 local terms energy: -158.292169 where: bonds (distance) C4'-P energy: -33.377 bonds (distance) P-C4' energy: -23.503 flat angles C4'-P-C4' energy: -30.873 flat angles P-C4'-P energy: -20.040 tors. eta vs tors. theta energy: -50.499 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: 8 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -551.610132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.610132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.145940 (E_RNA) where: Base-Base interactions energy: -404.717 where: short stacking energy: -150.533 Base-Backbone interact. energy: -0.170 local terms energy: -147.258658 where: bonds (distance) C4'-P energy: -29.065 bonds (distance) P-C4' energy: -25.974 flat angles C4'-P-C4' energy: -27.330 flat angles P-C4'-P energy: -16.103 tors. eta vs tors. theta energy: -48.787 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -554.954767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.954767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.413096 (E_RNA) where: Base-Base interactions energy: -396.459 where: short stacking energy: -147.298 Base-Backbone interact. energy: -0.000 local terms energy: -159.096765 where: bonds (distance) C4'-P energy: -24.893 bonds (distance) P-C4' energy: -30.542 flat angles C4'-P-C4' energy: -31.316 flat angles P-C4'-P energy: -23.968 tors. eta vs tors. theta energy: -48.378 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.143 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -543.462092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.462092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.754826 (E_RNA) where: Base-Base interactions energy: -410.761 where: short stacking energy: -158.226 Base-Backbone interact. energy: -0.047 local terms energy: -132.947512 where: bonds (distance) C4'-P energy: -20.816 bonds (distance) P-C4' energy: -14.433 flat angles C4'-P-C4' energy: -32.825 flat angles P-C4'-P energy: -17.369 tors. eta vs tors. theta energy: -47.504 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -515.275125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.275125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.617855 (E_RNA) where: Base-Base interactions energy: -384.216 where: short stacking energy: -144.475 Base-Backbone interact. energy: -0.017 local terms energy: -132.146979 where: bonds (distance) C4'-P energy: -23.450 bonds (distance) P-C4' energy: -20.406 flat angles C4'-P-C4' energy: -27.288 flat angles P-C4'-P energy: -17.640 tors. eta vs tors. theta energy: -43.363 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.763 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -594.926769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.926769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.008582 (E_RNA) where: Base-Base interactions energy: -427.843 where: short stacking energy: -158.454 Base-Backbone interact. energy: -0.001 local terms energy: -167.164891 where: bonds (distance) C4'-P energy: -29.232 bonds (distance) P-C4' energy: -32.345 flat angles C4'-P-C4' energy: -32.920 flat angles P-C4'-P energy: -23.646 tors. eta vs tors. theta energy: -49.022 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -596.411325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.411325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.160037 (E_RNA) where: Base-Base interactions energy: -423.031 where: short stacking energy: -163.265 Base-Backbone interact. energy: -0.002 local terms energy: -174.266680 where: bonds (distance) C4'-P energy: -29.220 bonds (distance) P-C4' energy: -32.512 flat angles C4'-P-C4' energy: -36.566 flat angles P-C4'-P energy: -23.027 tors. eta vs tors. theta energy: -52.941 Dist. restrs. and SS energy: 0.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.139 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -576.008398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.008398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.501545 (E_RNA) where: Base-Base interactions energy: -415.288 where: short stacking energy: -156.433 Base-Backbone interact. energy: -0.004 local terms energy: -161.209716 where: bonds (distance) C4'-P energy: -24.722 bonds (distance) P-C4' energy: -31.627 flat angles C4'-P-C4' energy: -29.781 flat angles P-C4'-P energy: -24.669 tors. eta vs tors. theta energy: -50.409 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: 4, replica: 5 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -587.932416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.932416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.995637 (E_RNA) where: Base-Base interactions energy: -428.767 where: short stacking energy: -164.284 Base-Backbone interact. energy: -0.001 local terms energy: -159.228236 where: bonds (distance) C4'-P energy: -27.013 bonds (distance) P-C4' energy: -24.771 flat angles C4'-P-C4' energy: -32.254 flat angles P-C4'-P energy: -23.990 tors. eta vs tors. theta energy: -51.200 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -564.978546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.978546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.587621 (E_RNA) where: Base-Base interactions energy: -415.204 where: short stacking energy: -157.357 Base-Backbone interact. energy: -0.003 local terms energy: -150.380577 where: bonds (distance) C4'-P energy: -20.646 bonds (distance) P-C4' energy: -28.730 flat angles C4'-P-C4' energy: -27.962 flat angles P-C4'-P energy: -24.173 tors. eta vs tors. theta energy: -48.869 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -559.605060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.605060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.285458 (E_RNA) where: Base-Base interactions energy: -407.016 where: short stacking energy: -151.824 Base-Backbone interact. energy: -0.001 local terms energy: -154.524349 where: bonds (distance) C4'-P energy: -26.690 bonds (distance) P-C4' energy: -24.119 flat angles C4'-P-C4' energy: -29.506 flat angles P-C4'-P energy: -25.112 tors. eta vs tors. theta energy: -49.096 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.255 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -568.630803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.630803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.740822 (E_RNA) where: Base-Base interactions energy: -399.970 where: short stacking energy: -148.602 Base-Backbone interact. energy: -0.018 local terms energy: -168.752727 where: bonds (distance) C4'-P energy: -31.468 bonds (distance) P-C4' energy: -32.087 flat angles C4'-P-C4' energy: -30.394 flat angles P-C4'-P energy: -23.842 tors. eta vs tors. theta energy: -50.962 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -553.406586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.406586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.088142 (E_RNA) where: Base-Base interactions energy: -402.896 where: short stacking energy: -151.495 Base-Backbone interact. energy: -0.003 local terms energy: -151.188608 where: bonds (distance) C4'-P energy: -24.657 bonds (distance) P-C4' energy: -26.551 flat angles C4'-P-C4' energy: -31.605 flat angles P-C4'-P energy: -19.447 tors. eta vs tors. theta energy: -48.929 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: 9, replica: 9 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -541.959299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.959299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.694915 (E_RNA) where: Base-Base interactions energy: -396.654 where: short stacking energy: -155.664 Base-Backbone interact. energy: -0.008 local terms energy: -147.487830 where: bonds (distance) C4'-P energy: -24.972 bonds (distance) P-C4' energy: -19.803 flat angles C4'-P-C4' energy: -30.898 flat angles P-C4'-P energy: -22.916 tors. eta vs tors. theta energy: -48.899 Dist. restrs. and SS energy: 0.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.456 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -497.834920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.834920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.698006 (E_RNA) where: Base-Base interactions energy: -381.040 where: short stacking energy: -136.289 Base-Backbone interact. energy: 0.003 local terms energy: -117.660559 where: bonds (distance) C4'-P energy: -22.318 bonds (distance) P-C4' energy: -16.581 flat angles C4'-P-C4' energy: -17.374 flat angles P-C4'-P energy: -18.251 tors. eta vs tors. theta energy: -43.136 Dist. restrs. and SS energy: 0.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -601.964019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.964019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.318431 (E_RNA) where: Base-Base interactions energy: -432.798 where: short stacking energy: -162.078 Base-Backbone interact. energy: -0.011 local terms energy: -169.509554 where: bonds (distance) C4'-P energy: -29.151 bonds (distance) P-C4' energy: -30.048 flat angles C4'-P-C4' energy: -34.438 flat angles P-C4'-P energy: -24.943 tors. eta vs tors. theta energy: -50.929 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -587.298616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.298616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.498834 (E_RNA) where: Base-Base interactions energy: -428.973 where: short stacking energy: -163.408 Base-Backbone interact. energy: -0.006 local terms energy: -158.519758 where: bonds (distance) C4'-P energy: -24.459 bonds (distance) P-C4' energy: -26.373 flat angles C4'-P-C4' energy: -33.550 flat angles P-C4'-P energy: -24.613 tors. eta vs tors. theta energy: -49.525 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -592.743365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.743365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.943599 (E_RNA) where: Base-Base interactions energy: -433.148 where: short stacking energy: -166.934 Base-Backbone interact. energy: -0.126 local terms energy: -159.669401 where: bonds (distance) C4'-P energy: -27.484 bonds (distance) P-C4' energy: -25.647 flat angles C4'-P-C4' energy: -34.138 flat angles P-C4'-P energy: -22.804 tors. eta vs tors. theta energy: -49.597 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -568.939969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.939969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.035341 (E_RNA) where: Base-Base interactions energy: -421.208 where: short stacking energy: -157.043 Base-Backbone interact. energy: -0.054 local terms energy: -149.281575 where: bonds (distance) C4'-P energy: -26.109 bonds (distance) P-C4' energy: -25.036 flat angles C4'-P-C4' energy: -28.177 flat angles P-C4'-P energy: -20.641 tors. eta vs tors. theta energy: -49.319 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.508 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -567.137811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.137811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.586932 (E_RNA) where: Base-Base interactions energy: -413.469 where: short stacking energy: -164.633 Base-Backbone interact. energy: -0.001 local terms energy: -154.246932 where: bonds (distance) C4'-P energy: -26.899 bonds (distance) P-C4' energy: -23.944 flat angles C4'-P-C4' energy: -32.072 flat angles P-C4'-P energy: -22.752 tors. eta vs tors. theta energy: -48.581 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.131 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -556.003812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.003812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.578795 (E_RNA) where: Base-Base interactions energy: -400.890 where: short stacking energy: -142.200 Base-Backbone interact. energy: -0.001 local terms energy: -155.687548 where: bonds (distance) C4'-P energy: -26.159 bonds (distance) P-C4' energy: -32.511 flat angles C4'-P-C4' energy: -29.564 flat angles P-C4'-P energy: -20.343 tors. eta vs tors. theta energy: -47.110 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -560.425550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.425550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.949135 (E_RNA) where: Base-Base interactions energy: -411.811 where: short stacking energy: -162.000 Base-Backbone interact. energy: -0.043 local terms energy: -149.095086 where: bonds (distance) C4'-P energy: -17.100 bonds (distance) P-C4' energy: -29.317 flat angles C4'-P-C4' energy: -29.258 flat angles P-C4'-P energy: -22.236 tors. eta vs tors. theta energy: -51.184 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -546.448137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.448137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.826380 (E_RNA) where: Base-Base interactions energy: -395.888 where: short stacking energy: -153.368 Base-Backbone interact. energy: -0.009 local terms energy: -150.929164 where: bonds (distance) C4'-P energy: -25.462 bonds (distance) P-C4' energy: -22.957 flat angles C4'-P-C4' energy: -33.048 flat angles P-C4'-P energy: -19.849 tors. eta vs tors. theta energy: -49.614 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -533.918298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.918298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.289031 (E_RNA) where: Base-Base interactions energy: -401.476 where: short stacking energy: -153.760 Base-Backbone interact. energy: -0.001 local terms energy: -134.390056 where: bonds (distance) C4'-P energy: -16.811 bonds (distance) P-C4' energy: -22.658 flat angles C4'-P-C4' energy: -27.179 flat angles P-C4'-P energy: -19.991 tors. eta vs tors. theta energy: -47.751 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.579 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -532.520424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.520424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.124786 (E_RNA) where: Base-Base interactions energy: -384.447 where: short stacking energy: -138.584 Base-Backbone interact. energy: -0.001 local terms energy: -148.676436 where: bonds (distance) C4'-P energy: -23.229 bonds (distance) P-C4' energy: -25.596 flat angles C4'-P-C4' energy: -31.318 flat angles P-C4'-P energy: -20.295 tors. eta vs tors. theta energy: -48.238 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -604.398109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.398109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.463434 (E_RNA) where: Base-Base interactions energy: -437.748 where: short stacking energy: -165.955 Base-Backbone interact. energy: -0.240 local terms energy: -166.475490 where: bonds (distance) C4'-P energy: -28.226 bonds (distance) P-C4' energy: -27.511 flat angles C4'-P-C4' energy: -32.838 flat angles P-C4'-P energy: -27.222 tors. eta vs tors. theta energy: -50.678 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -591.917780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.917780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.248640 (E_RNA) where: Base-Base interactions energy: -430.398 where: short stacking energy: -162.660 Base-Backbone interact. energy: -0.001 local terms energy: -161.849610 where: bonds (distance) C4'-P energy: -26.454 bonds (distance) P-C4' energy: -27.416 flat angles C4'-P-C4' energy: -34.229 flat angles P-C4'-P energy: -22.824 tors. eta vs tors. theta energy: -50.925 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: 7 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -590.568815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.568815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.712043 (E_RNA) where: Base-Base interactions energy: -430.834 where: short stacking energy: -164.085 Base-Backbone interact. energy: -0.001 local terms energy: -159.877253 where: bonds (distance) C4'-P energy: -29.300 bonds (distance) P-C4' energy: -23.893 flat angles C4'-P-C4' energy: -31.401 flat angles P-C4'-P energy: -24.099 tors. eta vs tors. theta energy: -51.185 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -571.549224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.549224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.651065 (E_RNA) where: Base-Base interactions energy: -421.784 where: short stacking energy: -160.595 Base-Backbone interact. energy: -0.002 local terms energy: -150.641583 where: bonds (distance) C4'-P energy: -28.422 bonds (distance) P-C4' energy: -21.459 flat angles C4'-P-C4' energy: -29.212 flat angles P-C4'-P energy: -21.143 tors. eta vs tors. theta energy: -50.406 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.776 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -562.431075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.431075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.712152 (E_RNA) where: Base-Base interactions energy: -414.413 where: short stacking energy: -158.766 Base-Backbone interact. energy: -0.001 local terms energy: -148.473796 where: bonds (distance) C4'-P energy: -23.086 bonds (distance) P-C4' energy: -23.765 flat angles C4'-P-C4' energy: -31.134 flat angles P-C4'-P energy: -23.133 tors. eta vs tors. theta energy: -47.355 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.176 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -562.468615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.468615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.650945 (E_RNA) where: Base-Base interactions energy: -415.166 where: short stacking energy: -155.492 Base-Backbone interact. energy: -0.000 local terms energy: -147.484371 where: bonds (distance) C4'-P energy: -24.221 bonds (distance) P-C4' energy: -26.938 flat angles C4'-P-C4' energy: -25.427 flat angles P-C4'-P energy: -25.143 tors. eta vs tors. theta energy: -45.755 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -561.723214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.723214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.118235 (E_RNA) where: Base-Base interactions energy: -412.675 where: short stacking energy: -157.310 Base-Backbone interact. energy: -0.043 local terms energy: -149.401029 where: bonds (distance) C4'-P energy: -27.626 bonds (distance) P-C4' energy: -22.204 flat angles C4'-P-C4' energy: -28.672 flat angles P-C4'-P energy: -22.909 tors. eta vs tors. theta energy: -47.990 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: 10 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -562.880672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.880672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.102094 (E_RNA) where: Base-Base interactions energy: -413.847 where: short stacking energy: -152.740 Base-Backbone interact. energy: -0.018 local terms energy: -149.236668 where: bonds (distance) C4'-P energy: -23.046 bonds (distance) P-C4' energy: -31.334 flat angles C4'-P-C4' energy: -30.079 flat angles P-C4'-P energy: -19.078 tors. eta vs tors. theta energy: -45.699 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: 4 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -539.420791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.420791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.875928 (E_RNA) where: Base-Base interactions energy: -400.291 where: short stacking energy: -148.777 Base-Backbone interact. energy: -0.090 local terms energy: -139.603063 where: bonds (distance) C4'-P energy: -17.046 bonds (distance) P-C4' energy: -25.483 flat angles C4'-P-C4' energy: -29.320 flat angles P-C4'-P energy: -18.887 tors. eta vs tors. theta energy: -48.867 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.108 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -532.150336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.150336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.494130 (E_RNA) where: Base-Base interactions energy: -394.888 where: short stacking energy: -147.238 Base-Backbone interact. energy: -0.004 local terms energy: -137.601412 where: bonds (distance) C4'-P energy: -13.428 bonds (distance) P-C4' energy: -24.134 flat angles C4'-P-C4' energy: -33.062 flat angles P-C4'-P energy: -17.423 tors. eta vs tors. theta energy: -49.554 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -594.724078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.724078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.955822 (E_RNA) where: Base-Base interactions energy: -421.814 where: short stacking energy: -158.937 Base-Backbone interact. energy: -0.001 local terms energy: -173.141500 where: bonds (distance) C4'-P energy: -32.168 bonds (distance) P-C4' energy: -33.186 flat angles C4'-P-C4' energy: -33.536 flat angles P-C4'-P energy: -23.064 tors. eta vs tors. theta energy: -51.188 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -592.560889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.560889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.615086 (E_RNA) where: Base-Base interactions energy: -425.183 where: short stacking energy: -164.563 Base-Backbone interact. energy: -0.000 local terms energy: -167.432132 where: bonds (distance) C4'-P energy: -26.988 bonds (distance) P-C4' energy: -33.494 flat angles C4'-P-C4' energy: -33.174 flat angles P-C4'-P energy: -25.309 tors. eta vs tors. theta energy: -48.467 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -596.208340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.208340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.433055 (E_RNA) where: Base-Base interactions energy: -426.945 where: short stacking energy: -163.316 Base-Backbone interact. energy: -0.575 local terms energy: -168.912679 where: bonds (distance) C4'-P energy: -27.899 bonds (distance) P-C4' energy: -33.049 flat angles C4'-P-C4' energy: -31.695 flat angles P-C4'-P energy: -25.152 tors. eta vs tors. theta energy: -51.118 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -576.613463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.613463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.711480 (E_RNA) where: Base-Base interactions energy: -420.082 where: short stacking energy: -159.508 Base-Backbone interact. energy: -0.001 local terms energy: -156.628476 where: bonds (distance) C4'-P energy: -23.903 bonds (distance) P-C4' energy: -26.491 flat angles C4'-P-C4' energy: -34.392 flat angles P-C4'-P energy: -20.770 tors. eta vs tors. theta energy: -51.071 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -574.305460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.305460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.384266 (E_RNA) where: Base-Base interactions energy: -428.355 where: short stacking energy: -163.225 Base-Backbone interact. energy: 1.777 local terms energy: -147.805819 where: bonds (distance) C4'-P energy: -24.096 bonds (distance) P-C4' energy: -26.363 flat angles C4'-P-C4' energy: -24.841 flat angles P-C4'-P energy: -24.760 tors. eta vs tors. theta energy: -47.745 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: 492 Temperature: 1.150000 Total energy: -546.590132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.590132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.816757 (E_RNA) where: Base-Base interactions energy: -410.052 where: short stacking energy: -154.026 Base-Backbone interact. energy: -0.490 local terms energy: -136.274611 where: bonds (distance) C4'-P energy: -11.513 bonds (distance) P-C4' energy: -27.115 flat angles C4'-P-C4' energy: -28.526 flat angles P-C4'-P energy: -22.409 tors. eta vs tors. theta energy: -46.712 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: 2 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -554.214124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.214124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.963343 (E_RNA) where: Base-Base interactions energy: -406.287 where: short stacking energy: -155.381 Base-Backbone interact. energy: -0.001 local terms energy: -148.675028 where: bonds (distance) C4'-P energy: -23.159 bonds (distance) P-C4' energy: -25.075 flat angles C4'-P-C4' energy: -29.788 flat angles P-C4'-P energy: -20.879 tors. eta vs tors. theta energy: -49.774 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: 10 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -557.433039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.433039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.968799 (E_RNA) where: Base-Base interactions energy: -409.015 where: short stacking energy: -159.844 Base-Backbone interact. energy: -0.001 local terms energy: -148.952982 where: bonds (distance) C4'-P energy: -21.648 bonds (distance) P-C4' energy: -22.860 flat angles C4'-P-C4' energy: -29.986 flat angles P-C4'-P energy: -25.051 tors. eta vs tors. theta energy: -49.409 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: 9, replica: 9 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -539.310765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.310765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.315519 (E_RNA) where: Base-Base interactions energy: -393.595 where: short stacking energy: -148.446 Base-Backbone interact. energy: -0.005 local terms energy: -146.715972 where: bonds (distance) C4'-P energy: -28.217 bonds (distance) P-C4' energy: -19.147 flat angles C4'-P-C4' energy: -28.515 flat angles P-C4'-P energy: -23.437 tors. eta vs tors. theta energy: -47.399 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: 10, replica: 4 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -532.424600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.424600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.804509 (E_RNA) where: Base-Base interactions energy: -395.901 where: short stacking energy: -153.923 Base-Backbone interact. energy: -0.009 local terms energy: -136.894634 where: bonds (distance) C4'-P energy: -23.169 bonds (distance) P-C4' energy: -21.372 flat angles C4'-P-C4' energy: -24.634 flat angles P-C4'-P energy: -19.379 tors. eta vs tors. theta energy: -48.340 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -601.655959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.655959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.851723 (E_RNA) where: Base-Base interactions energy: -437.170 where: short stacking energy: -169.407 Base-Backbone interact. energy: -0.001 local terms energy: -164.681216 where: bonds (distance) C4'-P energy: -27.995 bonds (distance) P-C4' energy: -28.030 flat angles C4'-P-C4' energy: -33.022 flat angles P-C4'-P energy: -23.543 tors. eta vs tors. theta energy: -52.091 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -591.983085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.983085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.149016 (E_RNA) where: Base-Base interactions energy: -431.368 where: short stacking energy: -165.213 Base-Backbone interact. energy: -0.002 local terms energy: -160.779130 where: bonds (distance) C4'-P energy: -23.398 bonds (distance) P-C4' energy: -29.985 flat angles C4'-P-C4' energy: -31.740 flat angles P-C4'-P energy: -25.281 tors. eta vs tors. theta energy: -50.375 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -581.752146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.752146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.933464 (E_RNA) where: Base-Base interactions energy: -428.439 where: short stacking energy: -162.318 Base-Backbone interact. energy: -0.290 local terms energy: -153.203770 where: bonds (distance) C4'-P energy: -26.479 bonds (distance) P-C4' energy: -20.157 flat angles C4'-P-C4' energy: -31.466 flat angles P-C4'-P energy: -23.181 tors. eta vs tors. theta energy: -51.920 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -566.517549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.517549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.806048 (E_RNA) where: Base-Base interactions energy: -409.157 where: short stacking energy: -156.938 Base-Backbone interact. energy: -0.239 local terms energy: -157.499209 where: bonds (distance) C4'-P energy: -26.139 bonds (distance) P-C4' energy: -27.332 flat angles C4'-P-C4' energy: -29.774 flat angles P-C4'-P energy: -24.333 tors. eta vs tors. theta energy: -49.921 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.090 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -580.163821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.163821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.468049 (E_RNA) where: Base-Base interactions energy: -426.840 where: short stacking energy: -160.112 Base-Backbone interact. energy: -0.045 local terms energy: -153.582719 where: bonds (distance) C4'-P energy: -24.365 bonds (distance) P-C4' energy: -23.699 flat angles C4'-P-C4' energy: -31.428 flat angles P-C4'-P energy: -23.710 tors. eta vs tors. theta energy: -50.381 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -562.339001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.339001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.003330 (E_RNA) where: Base-Base interactions energy: -402.088 where: short stacking energy: -153.655 Base-Backbone interact. energy: -0.000 local terms energy: -160.914589 where: bonds (distance) C4'-P energy: -28.647 bonds (distance) P-C4' energy: -26.818 flat angles C4'-P-C4' energy: -32.539 flat angles P-C4'-P energy: -20.905 tors. eta vs tors. theta energy: -52.006 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -536.674394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.674394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.021481 (E_RNA) where: Base-Base interactions energy: -397.693 where: short stacking energy: -144.549 Base-Backbone interact. energy: 1.284 local terms energy: -140.612788 where: bonds (distance) C4'-P energy: -20.320 bonds (distance) P-C4' energy: -22.799 flat angles C4'-P-C4' energy: -28.065 flat angles P-C4'-P energy: -20.785 tors. eta vs tors. theta energy: -48.644 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: 10 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -565.129250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.129250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.487112 (E_RNA) where: Base-Base interactions energy: -411.012 where: short stacking energy: -151.007 Base-Backbone interact. energy: -0.041 local terms energy: -154.433422 where: bonds (distance) C4'-P energy: -28.301 bonds (distance) P-C4' energy: -23.627 flat angles C4'-P-C4' energy: -34.521 flat angles P-C4'-P energy: -19.511 tors. eta vs tors. theta energy: -48.473 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: 9 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -536.157638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.157638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.572798 (E_RNA) where: Base-Base interactions energy: -394.447 where: short stacking energy: -146.872 Base-Backbone interact. energy: -0.197 local terms energy: -142.818214 where: bonds (distance) C4'-P energy: -15.646 bonds (distance) P-C4' energy: -28.376 flat angles C4'-P-C4' energy: -30.038 flat angles P-C4'-P energy: -21.205 tors. eta vs tors. theta energy: -47.553 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.889 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -523.994763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.994763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.014702 (E_RNA) where: Base-Base interactions energy: -385.821 where: short stacking energy: -148.075 Base-Backbone interact. energy: -0.165 local terms energy: -139.028619 where: bonds (distance) C4'-P energy: -25.740 bonds (distance) P-C4' energy: -19.801 flat angles C4'-P-C4' energy: -23.762 flat angles P-C4'-P energy: -22.046 tors. eta vs tors. theta energy: -47.681 Dist. restrs. and SS energy: 1.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -596.319536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.319536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.823906 (E_RNA) where: Base-Base interactions energy: -438.101 where: short stacking energy: -170.465 Base-Backbone interact. energy: -0.003 local terms energy: -158.740129 where: bonds (distance) C4'-P energy: -29.579 bonds (distance) P-C4' energy: -24.821 flat angles C4'-P-C4' energy: -31.984 flat angles P-C4'-P energy: -22.304 tors. eta vs tors. theta energy: -50.052 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.021 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -596.967062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.967062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.342740 (E_RNA) where: Base-Base interactions energy: -434.426 where: short stacking energy: -170.494 Base-Backbone interact. energy: -0.000 local terms energy: -162.916213 where: bonds (distance) C4'-P energy: -26.161 bonds (distance) P-C4' energy: -30.219 flat angles C4'-P-C4' energy: -29.613 flat angles P-C4'-P energy: -26.010 tors. eta vs tors. theta energy: -50.913 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -588.309786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.309786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.472332 (E_RNA) where: Base-Base interactions energy: -430.681 where: short stacking energy: -168.791 Base-Backbone interact. energy: -0.292 local terms energy: -157.499871 where: bonds (distance) C4'-P energy: -22.647 bonds (distance) P-C4' energy: -31.429 flat angles C4'-P-C4' energy: -29.836 flat angles P-C4'-P energy: -23.019 tors. eta vs tors. theta energy: -50.570 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -582.598156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.598156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.807035 (E_RNA) where: Base-Base interactions energy: -421.510 where: short stacking energy: -161.823 Base-Backbone interact. energy: -0.001 local terms energy: -161.296149 where: bonds (distance) C4'-P energy: -24.596 bonds (distance) P-C4' energy: -28.608 flat angles C4'-P-C4' energy: -33.898 flat angles P-C4'-P energy: -24.522 tors. eta vs tors. theta energy: -49.672 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -586.128510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.128510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.239650 (E_RNA) where: Base-Base interactions energy: -425.918 where: short stacking energy: -161.710 Base-Backbone interact. energy: -0.000 local terms energy: -160.321381 where: bonds (distance) C4'-P energy: -25.887 bonds (distance) P-C4' energy: -27.927 flat angles C4'-P-C4' energy: -32.962 flat angles P-C4'-P energy: -23.717 tors. eta vs tors. theta energy: -49.829 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -566.414540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.414540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.947187 (E_RNA) where: Base-Base interactions energy: -414.076 where: short stacking energy: -162.293 Base-Backbone interact. energy: -0.127 local terms energy: -152.851714 where: bonds (distance) C4'-P energy: -23.547 bonds (distance) P-C4' energy: -21.972 flat angles C4'-P-C4' energy: -32.127 flat angles P-C4'-P energy: -25.852 tors. eta vs tors. theta energy: -49.355 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.107 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -565.290756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.290756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.728060 (E_RNA) where: Base-Base interactions energy: -400.781 where: short stacking energy: -149.028 Base-Backbone interact. energy: -0.000 local terms energy: -164.946682 where: bonds (distance) C4'-P energy: -31.460 bonds (distance) P-C4' energy: -27.941 flat angles C4'-P-C4' energy: -30.888 flat angles P-C4'-P energy: -24.340 tors. eta vs tors. theta energy: -50.319 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -533.493171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.493171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.732704 (E_RNA) where: Base-Base interactions energy: -396.534 where: short stacking energy: -147.289 Base-Backbone interact. energy: -0.005 local terms energy: -137.193194 where: bonds (distance) C4'-P energy: -24.240 bonds (distance) P-C4' energy: -21.876 flat angles C4'-P-C4' energy: -32.511 flat angles P-C4'-P energy: -14.736 tors. eta vs tors. theta energy: -43.831 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -527.263048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.263048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.130069 (E_RNA) where: Base-Base interactions energy: -374.562 where: short stacking energy: -138.659 Base-Backbone interact. energy: -0.001 local terms energy: -153.567241 where: bonds (distance) C4'-P energy: -24.645 bonds (distance) P-C4' energy: -28.934 flat angles C4'-P-C4' energy: -30.662 flat angles P-C4'-P energy: -21.463 tors. eta vs tors. theta energy: -47.863 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: 494 Temperature: 1.350000 Total energy: -532.316481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.316481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.592619 (E_RNA) where: Base-Base interactions energy: -384.186 where: short stacking energy: -140.653 Base-Backbone interact. energy: -0.124 local terms energy: -148.282426 where: bonds (distance) C4'-P energy: -25.733 bonds (distance) P-C4' energy: -26.285 flat angles C4'-P-C4' energy: -29.615 flat angles P-C4'-P energy: -20.311 tors. eta vs tors. theta energy: -46.339 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -602.524702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.524702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.591271 (E_RNA) where: Base-Base interactions energy: -436.586 where: short stacking energy: -164.839 Base-Backbone interact. energy: -0.000 local terms energy: -166.004533 where: bonds (distance) C4'-P energy: -26.473 bonds (distance) P-C4' energy: -29.801 flat angles C4'-P-C4' energy: -32.589 flat angles P-C4'-P energy: -27.128 tors. eta vs tors. theta energy: -50.014 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -594.019396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.019396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.275770 (E_RNA) where: Base-Base interactions energy: -429.741 where: short stacking energy: -167.484 Base-Backbone interact. energy: -0.023 local terms energy: -164.511842 where: bonds (distance) C4'-P energy: -27.770 bonds (distance) P-C4' energy: -30.371 flat angles C4'-P-C4' energy: -34.408 flat angles P-C4'-P energy: -23.165 tors. eta vs tors. theta energy: -48.797 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -591.433418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.433418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.566319 (E_RNA) where: Base-Base interactions energy: -433.693 where: short stacking energy: -167.037 Base-Backbone interact. energy: -0.001 local terms energy: -157.872707 where: bonds (distance) C4'-P energy: -28.458 bonds (distance) P-C4' energy: -19.177 flat angles C4'-P-C4' energy: -35.055 flat angles P-C4'-P energy: -25.481 tors. eta vs tors. theta energy: -49.702 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -568.985450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.985450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.307725 (E_RNA) where: Base-Base interactions energy: -420.392 where: short stacking energy: -155.854 Base-Backbone interact. energy: -0.001 local terms energy: -150.609235 where: bonds (distance) C4'-P energy: -25.674 bonds (distance) P-C4' energy: -25.587 flat angles C4'-P-C4' energy: -28.127 flat angles P-C4'-P energy: -21.222 tors. eta vs tors. theta energy: -49.998 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.695 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -565.694559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.694559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.255762 (E_RNA) where: Base-Base interactions energy: -412.024 where: short stacking energy: -159.429 Base-Backbone interact. energy: -0.006 local terms energy: -154.500553 where: bonds (distance) C4'-P energy: -24.837 bonds (distance) P-C4' energy: -22.268 flat angles C4'-P-C4' energy: -32.837 flat angles P-C4'-P energy: -22.085 tors. eta vs tors. theta energy: -52.475 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.274 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -561.684109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.684109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.896807 (E_RNA) where: Base-Base interactions energy: -413.548 where: short stacking energy: -156.882 Base-Backbone interact. energy: -0.283 local terms energy: -148.065735 where: bonds (distance) C4'-P energy: -27.543 bonds (distance) P-C4' energy: -21.232 flat angles C4'-P-C4' energy: -30.939 flat angles P-C4'-P energy: -18.957 tors. eta vs tors. theta energy: -49.394 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -553.927044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.927044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.363607 (E_RNA) where: Base-Base interactions energy: -406.182 where: short stacking energy: -151.683 Base-Backbone interact. energy: -0.037 local terms energy: -148.144797 where: bonds (distance) C4'-P energy: -19.976 bonds (distance) P-C4' energy: -31.632 flat angles C4'-P-C4' energy: -30.192 flat angles P-C4'-P energy: -17.337 tors. eta vs tors. theta energy: -49.008 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -525.841698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.841698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.151858 (E_RNA) where: Base-Base interactions energy: -394.605 where: short stacking energy: -149.049 Base-Backbone interact. energy: -0.001 local terms energy: -131.861135 where: bonds (distance) C4'-P energy: -23.410 bonds (distance) P-C4' energy: -18.109 flat angles C4'-P-C4' energy: -25.992 flat angles P-C4'-P energy: -18.512 tors. eta vs tors. theta energy: -45.839 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.315 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -534.880693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.880693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.486100 (E_RNA) where: Base-Base interactions energy: -393.418 where: short stacking energy: -141.234 Base-Backbone interact. energy: -0.122 local terms energy: -141.945398 where: bonds (distance) C4'-P energy: -11.117 bonds (distance) P-C4' energy: -30.954 flat angles C4'-P-C4' energy: -32.507 flat angles P-C4'-P energy: -21.009 tors. eta vs tors. theta energy: -46.359 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: 9 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -533.101592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.101592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.853195 (E_RNA) where: Base-Base interactions energy: -385.734 where: short stacking energy: -147.882 Base-Backbone interact. energy: -0.008 local terms energy: -148.110973 where: bonds (distance) C4'-P energy: -25.685 bonds (distance) P-C4' energy: -17.730 flat angles C4'-P-C4' energy: -33.087 flat angles P-C4'-P energy: -23.383 tors. eta vs tors. theta energy: -48.225 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -595.701407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.701407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.833352 (E_RNA) where: Base-Base interactions energy: -436.514 where: short stacking energy: -169.223 Base-Backbone interact. energy: -0.000 local terms energy: -159.318738 where: bonds (distance) C4'-P energy: -27.250 bonds (distance) P-C4' energy: -25.895 flat angles C4'-P-C4' energy: -31.415 flat angles P-C4'-P energy: -23.804 tors. eta vs tors. theta energy: -50.955 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -590.939980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.939980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.212986 (E_RNA) where: Base-Base interactions energy: -430.205 where: short stacking energy: -163.538 Base-Backbone interact. energy: -0.575 local terms energy: -160.432296 where: bonds (distance) C4'-P energy: -23.437 bonds (distance) P-C4' energy: -31.083 flat angles C4'-P-C4' energy: -33.852 flat angles P-C4'-P energy: -23.392 tors. eta vs tors. theta energy: -48.669 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: 3, replica: 2 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -590.553811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.553811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.815688 (E_RNA) where: Base-Base interactions energy: -434.958 where: short stacking energy: -158.520 Base-Backbone interact. energy: -0.001 local terms energy: -155.857530 where: bonds (distance) C4'-P energy: -21.691 bonds (distance) P-C4' energy: -30.597 flat angles C4'-P-C4' energy: -31.013 flat angles P-C4'-P energy: -21.912 tors. eta vs tors. theta energy: -50.644 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.001 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -587.423393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.423393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.647868 (E_RNA) where: Base-Base interactions energy: -426.933 where: short stacking energy: -161.155 Base-Backbone interact. energy: -0.000 local terms energy: -160.714913 where: bonds (distance) C4'-P energy: -28.628 bonds (distance) P-C4' energy: -24.881 flat angles C4'-P-C4' energy: -30.692 flat angles P-C4'-P energy: -27.529 tors. eta vs tors. theta energy: -48.985 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -567.381888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.381888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.544961 (E_RNA) where: Base-Base interactions energy: -409.655 where: short stacking energy: -155.496 Base-Backbone interact. energy: -0.041 local terms energy: -158.061032 where: bonds (distance) C4'-P energy: -24.935 bonds (distance) P-C4' energy: -27.300 flat angles C4'-P-C4' energy: -32.955 flat angles P-C4'-P energy: -20.987 tors. eta vs tors. theta energy: -51.884 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.212 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -556.949513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.949513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.402994 (E_RNA) where: Base-Base interactions energy: -410.416 where: short stacking energy: -154.904 Base-Backbone interact. energy: -0.003 local terms energy: -146.983839 where: bonds (distance) C4'-P energy: -23.993 bonds (distance) P-C4' energy: -21.169 flat angles C4'-P-C4' energy: -31.709 flat angles P-C4'-P energy: -21.606 tors. eta vs tors. theta energy: -48.507 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -554.695010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.695010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.015942 (E_RNA) where: Base-Base interactions energy: -410.218 where: short stacking energy: -156.025 Base-Backbone interact. energy: -0.042 local terms energy: -144.756862 where: bonds (distance) C4'-P energy: -25.679 bonds (distance) P-C4' energy: -16.345 flat angles C4'-P-C4' energy: -30.010 flat angles P-C4'-P energy: -23.786 tors. eta vs tors. theta energy: -48.937 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: 6 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -518.917506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.917506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.462521 (E_RNA) where: Base-Base interactions energy: -393.245 where: short stacking energy: -146.646 Base-Backbone interact. energy: -0.282 local terms energy: -126.721179 where: bonds (distance) C4'-P energy: -17.118 bonds (distance) P-C4' energy: -25.473 flat angles C4'-P-C4' energy: -25.853 flat angles P-C4'-P energy: -14.853 tors. eta vs tors. theta energy: -43.425 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.785 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -530.181888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.181888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.609717 (E_RNA) where: Base-Base interactions energy: -379.724 where: short stacking energy: -142.699 Base-Backbone interact. energy: -0.000 local terms energy: -150.884976 where: bonds (distance) C4'-P energy: -28.955 bonds (distance) P-C4' energy: -25.606 flat angles C4'-P-C4' energy: -32.493 flat angles P-C4'-P energy: -14.538 tors. eta vs tors. theta energy: -49.293 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: 4 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -529.231295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.231295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.227498 (E_RNA) where: Base-Base interactions energy: -386.413 where: short stacking energy: -142.782 Base-Backbone interact. energy: -0.002 local terms energy: -143.812528 where: bonds (distance) C4'-P energy: -16.631 bonds (distance) P-C4' energy: -25.949 flat angles C4'-P-C4' energy: -29.499 flat angles P-C4'-P energy: -22.567 tors. eta vs tors. theta energy: -49.166 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: 1, replica: 1 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -595.416870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.416870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.983100 (E_RNA) where: Base-Base interactions energy: -431.812 where: short stacking energy: -169.735 Base-Backbone interact. energy: -0.577 local terms energy: -163.593673 where: bonds (distance) C4'-P energy: -26.413 bonds (distance) P-C4' energy: -32.961 flat angles C4'-P-C4' energy: -32.854 flat angles P-C4'-P energy: -20.869 tors. eta vs tors. theta energy: -50.497 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -588.896795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.896795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.265503 (E_RNA) where: Base-Base interactions energy: -422.985 where: short stacking energy: -166.375 Base-Backbone interact. energy: -0.000 local terms energy: -166.279920 where: bonds (distance) C4'-P energy: -28.712 bonds (distance) P-C4' energy: -31.012 flat angles C4'-P-C4' energy: -29.268 flat angles P-C4'-P energy: -25.301 tors. eta vs tors. theta energy: -51.987 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -575.844722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.844722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.122706 (E_RNA) where: Base-Base interactions energy: -419.418 where: short stacking energy: -159.109 Base-Backbone interact. energy: -0.014 local terms energy: -156.690970 where: bonds (distance) C4'-P energy: -31.007 bonds (distance) P-C4' energy: -25.367 flat angles C4'-P-C4' energy: -26.499 flat angles P-C4'-P energy: -22.263 tors. eta vs tors. theta energy: -51.555 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: 10 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -574.172194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.172194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.342282 (E_RNA) where: Base-Base interactions energy: -419.209 where: short stacking energy: -158.731 Base-Backbone interact. energy: -0.003 local terms energy: -155.130807 where: bonds (distance) C4'-P energy: -19.924 bonds (distance) P-C4' energy: -27.543 flat angles C4'-P-C4' energy: -34.515 flat angles P-C4'-P energy: -22.169 tors. eta vs tors. theta energy: -50.980 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -578.858352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.858352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.188875 (E_RNA) where: Base-Base interactions energy: -423.935 where: short stacking energy: -162.171 Base-Backbone interact. energy: -0.000 local terms energy: -155.253888 where: bonds (distance) C4'-P energy: -31.630 bonds (distance) P-C4' energy: -20.885 flat angles C4'-P-C4' energy: -31.618 flat angles P-C4'-P energy: -23.597 tors. eta vs tors. theta energy: -47.524 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: 497 Temperature: 1.150000 Total energy: -550.564351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.564351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.031098 (E_RNA) where: Base-Base interactions energy: -402.636 where: short stacking energy: -149.746 Base-Backbone interact. energy: -0.002 local terms energy: -148.393500 where: bonds (distance) C4'-P energy: -22.809 bonds (distance) P-C4' energy: -27.198 flat angles C4'-P-C4' energy: -28.533 flat angles P-C4'-P energy: -21.180 tors. eta vs tors. theta energy: -48.673 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -553.746061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.746061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.401584 (E_RNA) where: Base-Base interactions energy: -406.950 where: short stacking energy: -161.204 Base-Backbone interact. energy: -0.170 local terms energy: -147.281472 where: bonds (distance) C4'-P energy: -24.446 bonds (distance) P-C4' energy: -27.185 flat angles C4'-P-C4' energy: -27.920 flat angles P-C4'-P energy: -20.847 tors. eta vs tors. theta energy: -46.884 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -556.754344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.754344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.176802 (E_RNA) where: Base-Base interactions energy: -408.982 where: short stacking energy: -148.295 Base-Backbone interact. energy: -0.002 local terms energy: -148.193227 where: bonds (distance) C4'-P energy: -24.526 bonds (distance) P-C4' energy: -21.897 flat angles C4'-P-C4' energy: -32.957 flat angles P-C4'-P energy: -21.389 tors. eta vs tors. theta energy: -47.426 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -509.279693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.279693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.084841 (E_RNA) where: Base-Base interactions energy: -382.940 where: short stacking energy: -142.406 Base-Backbone interact. energy: -0.078 local terms energy: -127.066799 where: bonds (distance) C4'-P energy: -21.829 bonds (distance) P-C4' energy: -25.915 flat angles C4'-P-C4' energy: -18.629 flat angles P-C4'-P energy: -17.778 tors. eta vs tors. theta energy: -42.916 Dist. restrs. and SS energy: 0.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -499.880611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.880611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.880741 (E_RNA) where: Base-Base interactions energy: -378.362 where: short stacking energy: -136.327 Base-Backbone interact. energy: -0.000 local terms energy: -122.518173 where: bonds (distance) C4'-P energy: -16.047 bonds (distance) P-C4' energy: -22.725 flat angles C4'-P-C4' energy: -23.573 flat angles P-C4'-P energy: -19.625 tors. eta vs tors. theta energy: -40.548 Dist. restrs. and SS energy: 1.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -606.352754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.352754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.615225 (E_RNA) where: Base-Base interactions energy: -438.170 where: short stacking energy: -166.308 Base-Backbone interact. energy: -0.239 local terms energy: -168.205928 where: bonds (distance) C4'-P energy: -31.084 bonds (distance) P-C4' energy: -28.686 flat angles C4'-P-C4' energy: -33.960 flat angles P-C4'-P energy: -24.442 tors. eta vs tors. theta energy: -50.034 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: 1 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -594.319454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.319454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.504010 (E_RNA) where: Base-Base interactions energy: -432.811 where: short stacking energy: -165.158 Base-Backbone interact. energy: -0.001 local terms energy: -161.692026 where: bonds (distance) C4'-P energy: -28.760 bonds (distance) P-C4' energy: -22.353 flat angles C4'-P-C4' energy: -34.446 flat angles P-C4'-P energy: -25.659 tors. eta vs tors. theta energy: -50.475 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: 10 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -571.208527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.208527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.481079 (E_RNA) where: Base-Base interactions energy: -419.027 where: short stacking energy: -160.858 Base-Backbone interact. energy: -0.280 local terms energy: -152.509402 where: bonds (distance) C4'-P energy: -22.676 bonds (distance) P-C4' energy: -30.199 flat angles C4'-P-C4' energy: -29.999 flat angles P-C4'-P energy: -21.367 tors. eta vs tors. theta energy: -48.268 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.335 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -573.941312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.941312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.539326 (E_RNA) where: Base-Base interactions energy: -425.170 where: short stacking energy: -163.958 Base-Backbone interact. energy: -0.000 local terms energy: -149.368987 where: bonds (distance) C4'-P energy: -23.571 bonds (distance) P-C4' energy: -23.587 flat angles C4'-P-C4' energy: -29.500 flat angles P-C4'-P energy: -22.917 tors. eta vs tors. theta energy: -49.794 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: 5, replica: 5 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -573.435897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.435897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.951185 (E_RNA) where: Base-Base interactions energy: -407.982 where: short stacking energy: -155.420 Base-Backbone interact. energy: -0.002 local terms energy: -165.966855 where: bonds (distance) C4'-P energy: -31.387 bonds (distance) P-C4' energy: -26.866 flat angles C4'-P-C4' energy: -33.798 flat angles P-C4'-P energy: -24.509 tors. eta vs tors. theta energy: -49.407 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: 6, replica: 3 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -573.466076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.466076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.041005 (E_RNA) where: Base-Base interactions energy: -419.480 where: short stacking energy: -160.341 Base-Backbone interact. energy: -0.002 local terms energy: -154.559030 where: bonds (distance) C4'-P energy: -26.561 bonds (distance) P-C4' energy: -25.775 flat angles C4'-P-C4' energy: -31.031 flat angles P-C4'-P energy: -20.648 tors. eta vs tors. theta energy: -50.544 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -559.617140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.617140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.887168 (E_RNA) where: Base-Base interactions energy: -409.583 where: short stacking energy: -158.422 Base-Backbone interact. energy: -0.002 local terms energy: -150.301991 where: bonds (distance) C4'-P energy: -23.787 bonds (distance) P-C4' energy: -29.066 flat angles C4'-P-C4' energy: -34.234 flat angles P-C4'-P energy: -16.924 tors. eta vs tors. theta energy: -46.290 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -554.317551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.317551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.067141 (E_RNA) where: Base-Base interactions energy: -400.685 where: short stacking energy: -150.430 Base-Backbone interact. energy: -0.005 local terms energy: -154.377383 where: bonds (distance) C4'-P energy: -22.848 bonds (distance) P-C4' energy: -26.859 flat angles C4'-P-C4' energy: -28.824 flat angles P-C4'-P energy: -25.925 tors. eta vs tors. theta energy: -49.921 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: 6 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -516.882167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.882167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.254255 (E_RNA) where: Base-Base interactions energy: -385.582 where: short stacking energy: -146.901 Base-Backbone interact. energy: -0.040 local terms energy: -132.468214 where: bonds (distance) C4'-P energy: -31.112 bonds (distance) P-C4' energy: -18.577 flat angles C4'-P-C4' energy: -28.289 flat angles P-C4'-P energy: -12.155 tors. eta vs tors. theta energy: -42.336 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.837 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -511.861351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.861351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.370896 (E_RNA) where: Base-Base interactions energy: -382.880 where: short stacking energy: -138.382 Base-Backbone interact. energy: -0.414 local terms energy: -129.076964 where: bonds (distance) C4'-P energy: -18.005 bonds (distance) P-C4' energy: -21.253 flat angles C4'-P-C4' energy: -29.639 flat angles P-C4'-P energy: -17.841 tors. eta vs tors. theta energy: -42.339 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -604.470955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.470955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.755149 (E_RNA) where: Base-Base interactions energy: -439.580 where: short stacking energy: -169.474 Base-Backbone interact. energy: -0.001 local terms energy: -165.173536 where: bonds (distance) C4'-P energy: -28.642 bonds (distance) P-C4' energy: -29.508 flat angles C4'-P-C4' energy: -31.786 flat angles P-C4'-P energy: -24.012 tors. eta vs tors. theta energy: -51.226 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -591.995231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.995231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.413496 (E_RNA) where: Base-Base interactions energy: -424.950 where: short stacking energy: -164.539 Base-Backbone interact. energy: -0.001 local terms energy: -168.136850 where: bonds (distance) C4'-P energy: -29.268 bonds (distance) P-C4' energy: -29.710 flat angles C4'-P-C4' energy: -34.740 flat angles P-C4'-P energy: -24.425 tors. eta vs tors. theta energy: -49.994 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.674 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -590.183981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.183981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.282213 (E_RNA) where: Base-Base interactions energy: -422.934 where: short stacking energy: -161.529 Base-Backbone interact. energy: -0.000 local terms energy: -167.347794 where: bonds (distance) C4'-P energy: -30.023 bonds (distance) P-C4' energy: -29.307 flat angles C4'-P-C4' energy: -33.167 flat angles P-C4'-P energy: -24.368 tors. eta vs tors. theta energy: -50.483 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -577.262317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.262317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.655578 (E_RNA) where: Base-Base interactions energy: -419.146 where: short stacking energy: -164.358 Base-Backbone interact. energy: -0.002 local terms energy: -158.507175 where: bonds (distance) C4'-P energy: -25.540 bonds (distance) P-C4' energy: -31.356 flat angles C4'-P-C4' energy: -30.966 flat angles P-C4'-P energy: -21.712 tors. eta vs tors. theta energy: -48.933 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -572.495350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.495350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.708131 (E_RNA) where: Base-Base interactions energy: -409.812 where: short stacking energy: -157.243 Base-Backbone interact. energy: -0.001 local terms energy: -162.894844 where: bonds (distance) C4'-P energy: -27.079 bonds (distance) P-C4' energy: -28.929 flat angles C4'-P-C4' energy: -31.446 flat angles P-C4'-P energy: -24.118 tors. eta vs tors. theta energy: -51.323 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -563.560933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.560933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.617801 (E_RNA) where: Base-Base interactions energy: -408.352 where: short stacking energy: -147.952 Base-Backbone interact. energy: -0.002 local terms energy: -155.264558 where: bonds (distance) C4'-P energy: -27.556 bonds (distance) P-C4' energy: -24.160 flat angles C4'-P-C4' energy: -31.665 flat angles P-C4'-P energy: -23.777 tors. eta vs tors. theta energy: -48.105 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -558.187943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.187943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.342968 (E_RNA) where: Base-Base interactions energy: -414.247 where: short stacking energy: -158.327 Base-Backbone interact. energy: -0.001 local terms energy: -144.095019 where: bonds (distance) C4'-P energy: -18.295 bonds (distance) P-C4' energy: -28.289 flat angles C4'-P-C4' energy: -29.448 flat angles P-C4'-P energy: -18.638 tors. eta vs tors. theta energy: -49.425 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: 8 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -532.064093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.064093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.566798 (E_RNA) where: Base-Base interactions energy: -396.627 where: short stacking energy: -145.637 Base-Backbone interact. energy: -0.001 local terms energy: -135.939014 where: bonds (distance) C4'-P energy: -16.544 bonds (distance) P-C4' energy: -27.369 flat angles C4'-P-C4' energy: -27.064 flat angles P-C4'-P energy: -17.012 tors. eta vs tors. theta energy: -47.950 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -514.513103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.513103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.015085 (E_RNA) where: Base-Base interactions energy: -371.810 where: short stacking energy: -136.100 Base-Backbone interact. energy: -0.283 local terms energy: -143.283683 where: bonds (distance) C4'-P energy: -25.759 bonds (distance) P-C4' energy: -29.391 flat angles C4'-P-C4' energy: -25.937 flat angles P-C4'-P energy: -22.095 tors. eta vs tors. theta energy: -40.101 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.361 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -521.465008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.465008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.051569 (E_RNA) where: Base-Base interactions energy: -390.230 where: short stacking energy: -140.160 Base-Backbone interact. energy: -0.007 local terms energy: -131.815277 where: bonds (distance) C4'-P energy: -20.775 bonds (distance) P-C4' energy: -13.901 flat angles C4'-P-C4' energy: -32.161 flat angles P-C4'-P energy: -16.271 tors. eta vs tors. theta energy: -48.707 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -595.504315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.504315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.633046 (E_RNA) where: Base-Base interactions energy: -428.767 where: short stacking energy: -162.371 Base-Backbone interact. energy: -0.007 local terms energy: -167.690782 where: bonds (distance) C4'-P energy: -30.404 bonds (distance) P-C4' energy: -29.859 flat angles C4'-P-C4' energy: -32.325 flat angles P-C4'-P energy: -24.596 tors. eta vs tors. theta energy: -50.507 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.831 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -592.822198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.822198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.896292 (E_RNA) where: Base-Base interactions energy: -436.534 where: short stacking energy: -168.365 Base-Backbone interact. energy: -0.002 local terms energy: -156.360584 where: bonds (distance) C4'-P energy: -20.661 bonds (distance) P-C4' energy: -28.273 flat angles C4'-P-C4' energy: -31.485 flat angles P-C4'-P energy: -26.807 tors. eta vs tors. theta energy: -49.134 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -582.589715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.589715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.991544 (E_RNA) where: Base-Base interactions energy: -424.437 where: short stacking energy: -163.188 Base-Backbone interact. energy: -0.001 local terms energy: -158.553118 where: bonds (distance) C4'-P energy: -27.084 bonds (distance) P-C4' energy: -28.774 flat angles C4'-P-C4' energy: -29.137 flat angles P-C4'-P energy: -21.584 tors. eta vs tors. theta energy: -51.975 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: 4, replica: 1 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -575.980229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.980229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.029664 (E_RNA) where: Base-Base interactions energy: -430.145 where: short stacking energy: -158.642 Base-Backbone interact. energy: -0.002 local terms energy: -145.882303 where: bonds (distance) C4'-P energy: -23.174 bonds (distance) P-C4' energy: -25.940 flat angles C4'-P-C4' energy: -30.066 flat angles P-C4'-P energy: -18.032 tors. eta vs tors. theta energy: -48.670 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -569.584684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.584684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.030383 (E_RNA) where: Base-Base interactions energy: -421.703 where: short stacking energy: -162.891 Base-Backbone interact. energy: -0.001 local terms energy: -148.326200 where: bonds (distance) C4'-P energy: -17.848 bonds (distance) P-C4' energy: -27.463 flat angles C4'-P-C4' energy: -29.575 flat angles P-C4'-P energy: -23.729 tors. eta vs tors. theta energy: -49.711 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: 6, replica: 3 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -559.105687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.105687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.280055 (E_RNA) where: Base-Base interactions energy: -416.754 where: short stacking energy: -159.489 Base-Backbone interact. energy: -0.001 local terms energy: -142.524512 where: bonds (distance) C4'-P energy: -22.328 bonds (distance) P-C4' energy: -22.128 flat angles C4'-P-C4' energy: -27.865 flat angles P-C4'-P energy: -23.107 tors. eta vs tors. theta energy: -47.096 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -574.022663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.022663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.348632 (E_RNA) where: Base-Base interactions energy: -421.315 where: short stacking energy: -158.680 Base-Backbone interact. energy: -0.004 local terms energy: -153.029493 where: bonds (distance) C4'-P energy: -20.326 bonds (distance) P-C4' energy: -26.869 flat angles C4'-P-C4' energy: -32.194 flat angles P-C4'-P energy: -24.459 tors. eta vs tors. theta energy: -49.182 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: 8, replica: 8 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -534.255839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.255839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.667040 (E_RNA) where: Base-Base interactions energy: -403.766 where: short stacking energy: -152.383 Base-Backbone interact. energy: -0.012 local terms energy: -130.889249 where: bonds (distance) C4'-P energy: -22.156 bonds (distance) P-C4' energy: -17.906 flat angles C4'-P-C4' energy: -21.297 flat angles P-C4'-P energy: -21.504 tors. eta vs tors. theta energy: -48.026 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -520.702156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.702156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.089340 (E_RNA) where: Base-Base interactions energy: -393.368 where: short stacking energy: -144.779 Base-Backbone interact. energy: -0.008 local terms energy: -127.713896 where: bonds (distance) C4'-P energy: -18.448 bonds (distance) P-C4' energy: -16.905 flat angles C4'-P-C4' energy: -28.505 flat angles P-C4'-P energy: -17.614 tors. eta vs tors. theta energy: -46.241 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -493.520483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.520483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.599239 (E_RNA) where: Base-Base interactions energy: -368.601 where: short stacking energy: -129.738 Base-Backbone interact. energy: -0.088 local terms energy: -126.392315 where: bonds (distance) C4'-P energy: -27.249 bonds (distance) P-C4' energy: -24.749 flat angles C4'-P-C4' energy: -27.600 flat angles P-C4'-P energy: -7.700 tors. eta vs tors. theta energy: -39.094 Dist. restrs. and SS energy: 1.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.482 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -600.503131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.503131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.879646 (E_RNA) where: Base-Base interactions energy: -432.697 where: short stacking energy: -164.031 Base-Backbone interact. energy: -0.002 local terms energy: -168.604071 where: bonds (distance) C4'-P energy: -29.251 bonds (distance) P-C4' energy: -31.246 flat angles C4'-P-C4' energy: -33.422 flat angles P-C4'-P energy: -24.549 tors. eta vs tors. theta energy: -50.135 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.423 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 501 Temperature: 0.950000 Total energy: -589.932225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.932225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.191221 (E_RNA) where: Base-Base interactions energy: -428.364 where: short stacking energy: -160.901 Base-Backbone interact. energy: -0.001 local terms energy: -162.236201 where: bonds (distance) C4'-P energy: -26.557 bonds (distance) P-C4' energy: -26.972 flat angles C4'-P-C4' energy: -30.482 flat angles P-C4'-P energy: -26.738 tors. eta vs tors. theta energy: -51.487 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.410 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 501 Temperature: 1.000000 Total energy: -599.532358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.532358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.741248 (E_RNA) where: Base-Base interactions energy: -430.526 where: short stacking energy: -163.219 Base-Backbone interact. energy: -0.156 local terms energy: -169.275913 where: bonds (distance) C4'-P energy: -28.796 bonds (distance) P-C4' energy: -32.375 flat angles C4'-P-C4' energy: -32.117 flat angles P-C4'-P energy: -25.067 tors. eta vs tors. theta energy: -50.921 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.217 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 501 Temperature: 1.050000 Total energy: -574.960470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.960470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.209378 (E_RNA) where: Base-Base interactions energy: -415.287 where: short stacking energy: -159.104 Base-Backbone interact. energy: -0.002 local terms energy: -159.921083 where: bonds (distance) C4'-P energy: -29.556 bonds (distance) P-C4' energy: -29.704 flat angles C4'-P-C4' energy: -29.416 flat angles P-C4'-P energy: -23.242 tors. eta vs tors. theta energy: -48.003 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 501 Temperature: 1.100000 Total energy: -571.972557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.972557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.732512 (E_RNA) where: Base-Base interactions energy: -412.112 where: short stacking energy: -152.741 Base-Backbone interact. energy: -0.239 local terms energy: -160.381709 where: bonds (distance) C4'-P energy: -32.296 bonds (distance) P-C4' energy: -25.068 flat angles C4'-P-C4' energy: -30.181 flat angles P-C4'-P energy: -24.145 tors. eta vs tors. theta energy: -48.692 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: 3 ===================================== Write number: 501 Temperature: 1.150000 Total energy: -562.832829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.832829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.227697 (E_RNA) where: Base-Base interactions energy: -408.113 where: short stacking energy: -159.807 Base-Backbone interact. energy: -0.243 local terms energy: -157.859313 where: bonds (distance) C4'-P energy: -25.983 bonds (distance) P-C4' energy: -30.540 flat angles C4'-P-C4' energy: -30.716 flat angles P-C4'-P energy: -22.970 tors. eta vs tors. theta energy: -47.650 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.988 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 501 Temperature: 1.200000 Total energy: -550.196536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.196536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.458382 (E_RNA) where: Base-Base interactions energy: -401.804 where: short stacking energy: -152.142 Base-Backbone interact. energy: -0.631 local terms energy: -148.023260 where: bonds (distance) C4'-P energy: -19.117 bonds (distance) P-C4' energy: -22.404 flat angles C4'-P-C4' energy: -34.161 flat angles P-C4'-P energy: -23.443 tors. eta vs tors. theta energy: -48.898 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 501 Temperature: 1.250000 Total energy: -539.614955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.614955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.918295 (E_RNA) where: Base-Base interactions energy: -413.452 where: short stacking energy: -152.412 Base-Backbone interact. energy: -0.111 local terms energy: -126.355122 where: bonds (distance) C4'-P energy: -10.085 bonds (distance) P-C4' energy: -19.379 flat angles C4'-P-C4' energy: -31.812 flat angles P-C4'-P energy: -17.957 tors. eta vs tors. theta energy: -47.122 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: 4 ===================================== Write number: 501 Temperature: 1.300000 Total energy: -533.515996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.515996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.845084 (E_RNA) where: Base-Base interactions energy: -391.322 where: short stacking energy: -149.784 Base-Backbone interact. energy: -0.001 local terms energy: -143.254277 where: bonds (distance) C4'-P energy: -29.265 bonds (distance) P-C4' energy: -24.589 flat angles C4'-P-C4' energy: -27.137 flat angles P-C4'-P energy: -15.726 tors. eta vs tors. theta energy: -46.537 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.732 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -485.892336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.892336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.603018 (E_RNA) where: Base-Base interactions energy: -366.921 where: short stacking energy: -138.531 Base-Backbone interact. energy: 1.849 local terms energy: -122.690116 where: bonds (distance) C4'-P energy: -16.240 bonds (distance) P-C4' energy: -22.267 flat angles C4'-P-C4' energy: -21.484 flat angles P-C4'-P energy: -20.430 tors. eta vs tors. theta energy: -42.269 Dist. restrs. and SS energy: 1.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.159 (S_LIMSPR_RNA) replica 7 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 14846236 moves confirmed later: 15055309 all moves confirmed: 29901545 percent of confirmed moves: 3.737693 current total energy: -548.552728 recalc. total energy: -548.552728 replica 10 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 14136236 moves confirmed later: 14326045 all moves confirmed: 28462281 percent of confirmed moves: 3.557785 current total energy: -572.389644 recalc. total energy: -572.389644 replica 5 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 14211390 moves confirmed later: 14414753 all moves confirmed: 28626143 percent of confirmed moves: 3.578268 current total energy: -545.823900 recalc. total energy: -545.823900 replica 2 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 14236028 moves confirmed later: 14426125 all moves confirmed: 28662153 percent of confirmed moves: 3.582769 current total energy: -544.033750 recalc. total energy: -544.033750 replica 1 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 13941749 moves confirmed later: 14133975 all moves confirmed: 28075724 percent of confirmed moves: 3.509466 current total energy: -535.682120 recalc. total energy: -535.682120 replica 3 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 14500165 moves confirmed later: 14707853 all moves confirmed: 29208018 percent of confirmed moves: 3.651002 current total energy: -507.408777 recalc. total energy: -507.408777 replica 8 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 13980764 moves confirmed later: 14169177 all moves confirmed: 28149941 percent of confirmed moves: 3.518743 current total energy: -500.279523 recalc. total energy: -500.279523 replica 9 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 14914752 moves confirmed later: 15129268 all moves confirmed: 30044020 percent of confirmed moves: 3.755502 current total energy: -508.283622 recalc. total energy: -508.283622 replica 4 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 14070721 moves confirmed later: 14267132 all moves confirmed: 28337853 percent of confirmed moves: 3.542232 current total energy: -461.972542 recalc. total energy: -461.972542 replica 6 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 15759516 moves confirmed later: 15986691 all moves confirmed: 31746207 percent of confirmed moves: 3.968276 current total energy: -419.708840 recalc. total energy: -419.708840 out arg RESULTS//1/H25-2014945f_01 Time of doing 8000000 iterations: 5395.049 seconds